 Entering Gaussian System, Link 0=g09
 Input=/home/long/gaussian/Cu_coord output1/crystal_high_re_Minus_Glu.com
 Output=/home/long/gaussian/Cu_coord output1/crystal_high_re_Minus_Glu.log
 Initial command:
 /home/long/gaussian/g09/l1.exe "/home/long/gaussian/Gau-3983.inp" -scrdir="/home/long/gaussian/"
 Entering Link 1 = /home/long/gaussian/g09/l1.exe PID=      3986.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
 The following legend is applicable only to US Government
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 Use, reproduction and disclosure by the US Government is
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 and (c) of the Commercial Computer Software - Restricted
 Rights clause in FAR 52.227-19.
  
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 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
 Gaussian, Inc. access to this program.  By using this program,
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 business of creating and licensing software in the field of
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                18-Apr-2020 
 ******************************************
 %chk=crystal_high_re_Minus_Glu.chk
 -------------------------------------
 # opt b3lyp/lanl2dz geom=connectivity
 -------------------------------------
 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
 4//1;
 5/5=2,38=5/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7//1,2,3,16;
 1/14=-1,18=20,19=15,26=3/3(2);
 2/9=110/2;
 99//99;
 2/9=110/2;
 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5/2;
 7//1,2,3,16;
 1/14=-1,18=20,19=15,26=3/3(-5);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,19=2,28=1/1;
 99/9=1/99;
 ----
 5h8x
 ----
 Symbolic Z-matrix:
 Charge =  2 Multiplicity = 1
 C                    -1   -3.38421  -2.64813   3.07585 
 C                    0    -2.73863  -3.46725   1.92484 
 C                    0    -1.49739  -2.81055   1.39497 
 C                    0    -1.27392  -2.08412   0.23753 
 N                    0    -0.29332  -2.73519   2.11398 
 C                    0     0.60076  -1.97936   1.40317 
 N                    0     0.03139  -1.55903   0.26056 
 C                    -1   -2.04602   4.2085    2.70064 
 C                    0    -1.9803    4.34176   1.15513 
 C                    0    -0.93318   3.4485    0.55584 
 C                    0    -1.02178   2.22451  -0.0854 
 N                    0     0.44293   3.70945   0.65449 
 C                    0     1.13377   2.66777   0.09493 
 N                    0     0.27092   1.74174  -0.35444 
 C                    -1    5.2266    0.27954   2.43548 
 C                    0     5.77426  -0.0957    1.03963 
 C                    0     4.67616  -0.21931   0.01868 
 C                    0     3.31208  -0.0208    0.13203 
 N                    0     4.86958  -0.58792  -1.32181 
 C                    0     3.65549  -0.60345  -1.96254 
 N                    0     2.68518  -0.26264  -1.10308 
 Zn                   0     0.59644  -0.14986  -1.17335 
 H                    0    -4.30353  -3.13776   3.41808 
 H                    0    -3.63961  -1.63901   2.74029 
 H                    0    -2.7117   -2.56354   3.94037 
 H                    0    -3.4495   -3.55875   1.09715 
 H                    0    -2.52147  -4.48757   2.27163 
 H                    0    -1.9523   -1.93104  -0.592 
 H                    0    -0.11447  -3.17826   3.00647 
 H                    0     1.61067  -1.78453   1.7232 
 H                    0    -2.26736   3.17526   2.99267 
 H                    0    -2.83388   4.85465   3.10483 
 H                    0    -1.09922   4.5011    3.17344 
 H                    0    -2.95025   4.07248   0.72337 
 H                    0    -1.79578   5.38971   0.87986 
 H                    0    -1.90254   1.69377  -0.41549 
 H                    0     0.85441   4.54371   1.0541 
 H                    0     2.20738   2.62888   0.01413 
 H                    0     4.70554   1.24459   2.4144 
 H                    0     4.53502  -0.48468   2.81097 
 H                    0     6.05071   0.36281   3.15173 
 H                    0     6.32632  -1.04438   1.10709 
 H                    0     6.50008   0.66434   0.71561 
 H                    0     2.75332   0.27982   1.0023 
 H                    0     5.76084  -0.80894  -1.75028 
 H                    0     3.52282  -0.8561   -3.00244 
 O                    0    -0.6254   -0.32236  -2.6373 
 H                    0    -0.56952  -0.89574  -3.41995 
 H                    0    -1.62934   0.02055  -2.43502 
 

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! X1    R(1,-1)                -3.3842         Frozen                          !
 ! Y1    R(1,-2)                -2.6481         Frozen                          !
 ! Z1    R(1,-3)                 3.0758         Frozen                          !
 ! X8    R(8,-1)                -2.046          Frozen                          !
 ! Y8    R(8,-2)                 4.2085         Frozen                          !
 ! Z8    R(8,-3)                 2.7006         Frozen                          !
 ! X15   R(15,-1)                5.2266         Frozen                          !
 ! Y15   R(15,-2)                0.2795         Frozen                          !
 ! Z15   R(15,-3)                2.4355         Frozen                          !
 ! R1    R(1,2)                  1.5532         estimate D2E/DX2                !
 ! R2    R(1,23)                 1.0964         estimate D2E/DX2                !
 ! R3    R(1,24)                 1.0937         estimate D2E/DX2                !
 ! R4    R(1,25)                 1.0986         estimate D2E/DX2                !
 ! R5    R(2,3)                  1.5009         estimate D2E/DX2                !
 ! R6    R(2,26)                 1.0949         estimate D2E/DX2                !
 ! R7    R(2,27)                 1.0993         estimate D2E/DX2                !
 ! R8    R(3,4)                  1.3847         estimate D2E/DX2                !
 ! R9    R(3,5)                  1.4044         estimate D2E/DX2                !
 ! R10   R(4,7)                  1.4072         estimate D2E/DX2                !
 ! R11   R(4,28)                 1.0825         estimate D2E/DX2                !
 ! R12   R(5,6)                  1.3696         estimate D2E/DX2                !
 ! R13   R(5,29)                 1.0123         estimate D2E/DX2                !
 ! R14   R(6,7)                  1.344          estimate D2E/DX2                !
 ! R15   R(6,30)                 1.0772         estimate D2E/DX2                !
 ! R16   R(7,22)                 2.0883         estimate D2E/DX2                !
 ! R17   R(8,9)                  1.5526         estimate D2E/DX2                !
 ! R18   R(8,31)                 1.0963         estimate D2E/DX2                !
 ! R19   R(8,32)                 1.0962         estimate D2E/DX2                !
 ! R20   R(8,33)                 1.098          estimate D2E/DX2                !
 ! R21   R(9,10)                 1.5012         estimate D2E/DX2                !
 ! R22   R(9,34)                 1.0953         estimate D2E/DX2                !
 ! R23   R(9,35)                 1.0991         estimate D2E/DX2                !
 ! R24   R(10,11)                1.3846         estimate D2E/DX2                !
 ! R25   R(10,12)                1.4041         estimate D2E/DX2                !
 ! R26   R(11,14)                1.4059         estimate D2E/DX2                !
 ! R27   R(11,36)                1.08           estimate D2E/DX2                !
 ! R28   R(12,13)                1.3695         estimate D2E/DX2                !
 ! R29   R(12,37)                1.0124         estimate D2E/DX2                !
 ! R30   R(13,14)                1.3431         estimate D2E/DX2                !
 ! R31   R(13,38)                1.0774         estimate D2E/DX2                !
 ! R32   R(14,22)                2.0868         estimate D2E/DX2                !
 ! R33   R(15,16)                1.5457         estimate D2E/DX2                !
 ! R34   R(15,39)                1.0969         estimate D2E/DX2                !
 ! R35   R(15,40)                1.097          estimate D2E/DX2                !
 ! R36   R(15,41)                1.095          estimate D2E/DX2                !
 ! R37   R(16,17)                1.5045         estimate D2E/DX2                !
 ! R38   R(16,42)                1.0997         estimate D2E/DX2                !
 ! R39   R(16,43)                1.0998         estimate D2E/DX2                !
 ! R40   R(17,18)                1.3831         estimate D2E/DX2                !
 ! R41   R(17,19)                1.4036         estimate D2E/DX2                !
 ! R42   R(18,21)                1.4061         estimate D2E/DX2                !
 ! R43   R(18,44)                1.077          estimate D2E/DX2                !
 ! R44   R(19,20)                1.3729         estimate D2E/DX2                !
 ! R45   R(19,45)                1.0133         estimate D2E/DX2                !
 ! R46   R(20,21)                1.3403         estimate D2E/DX2                !
 ! R47   R(20,46)                1.0783         estimate D2E/DX2                !
 ! R48   R(21,22)                2.093          estimate D2E/DX2                !
 ! R49   R(22,47)                1.9146         estimate D2E/DX2                !
 ! R50   R(47,48)                0.9718         estimate D2E/DX2                !
 ! R51   R(47,49)                1.08           estimate D2E/DX2                !
 ! A1    A(2,1,23)             110.1402         estimate D2E/DX2                !
 ! A2    A(2,1,24)             110.8722         estimate D2E/DX2                !
 ! A3    A(2,1,25)             111.6744         estimate D2E/DX2                !
 ! A4    A(23,1,24)            108.1811         estimate D2E/DX2                !
 ! A5    A(23,1,25)            107.5811         estimate D2E/DX2                !
 ! A6    A(24,1,25)            108.2621         estimate D2E/DX2                !
 ! A7    A(1,2,3)              111.9998         estimate D2E/DX2                !
 ! A8    A(1,2,26)             109.5364         estimate D2E/DX2                !
 ! A9    A(1,2,27)             109.7431         estimate D2E/DX2                !
 ! A10   A(3,2,26)             107.8563         estimate D2E/DX2                !
 ! A11   A(3,2,27)             110.7387         estimate D2E/DX2                !
 ! A12   A(26,2,27)            106.8078         estimate D2E/DX2                !
 ! A13   A(2,3,4)              131.1557         estimate D2E/DX2                !
 ! A14   A(2,3,5)              123.4876         estimate D2E/DX2                !
 ! A15   A(4,3,5)              105.1549         estimate D2E/DX2                !
 ! A16   A(3,4,7)              109.3775         estimate D2E/DX2                !
 ! A17   A(3,4,28)             127.8514         estimate D2E/DX2                !
 ! A18   A(7,4,28)             122.7595         estimate D2E/DX2                !
 ! A19   A(3,5,6)              108.879          estimate D2E/DX2                !
 ! A20   A(3,5,29)             125.4028         estimate D2E/DX2                !
 ! A21   A(6,5,29)             125.7139         estimate D2E/DX2                !
 ! A22   A(5,6,7)              109.7095         estimate D2E/DX2                !
 ! A23   A(5,6,30)             123.8931         estimate D2E/DX2                !
 ! A24   A(7,6,30)             126.3835         estimate D2E/DX2                !
 ! A25   A(4,7,6)              106.8688         estimate D2E/DX2                !
 ! A26   A(4,7,22)             119.4424         estimate D2E/DX2                !
 ! A27   A(6,7,22)             132.8546         estimate D2E/DX2                !
 ! A28   A(9,8,31)             110.7686         estimate D2E/DX2                !
 ! A29   A(9,8,32)             110.2953         estimate D2E/DX2                !
 ! A30   A(9,8,33)             111.6695         estimate D2E/DX2                !
 ! A31   A(31,8,32)            108.1935         estimate D2E/DX2                !
 ! A32   A(31,8,33)            108.0931         estimate D2E/DX2                !
 ! A33   A(32,8,33)            107.6925         estimate D2E/DX2                !
 ! A34   A(8,9,10)             112.0759         estimate D2E/DX2                !
 ! A35   A(8,9,34)             109.4989         estimate D2E/DX2                !
 ! A36   A(8,9,35)             109.7694         estimate D2E/DX2                !
 ! A37   A(10,9,34)            108.3032         estimate D2E/DX2                !
 ! A38   A(10,9,35)            110.5036         estimate D2E/DX2                !
 ! A39   A(34,9,35)            106.5199         estimate D2E/DX2                !
 ! A40   A(9,10,11)            131.7788         estimate D2E/DX2                !
 ! A41   A(9,10,12)            123.024          estimate D2E/DX2                !
 ! A42   A(11,10,12)           105.0428         estimate D2E/DX2                !
 ! A43   A(10,11,14)           109.4715         estimate D2E/DX2                !
 ! A44   A(10,11,36)           128.9137         estimate D2E/DX2                !
 ! A45   A(14,11,36)           121.5085         estimate D2E/DX2                !
 ! A46   A(10,12,13)           108.9244         estimate D2E/DX2                !
 ! A47   A(10,12,37)           125.3946         estimate D2E/DX2                !
 ! A48   A(13,12,37)           125.6648         estimate D2E/DX2                !
 ! A49   A(12,13,14)           109.6983         estimate D2E/DX2                !
 ! A50   A(12,13,38)           124.1112         estimate D2E/DX2                !
 ! A51   A(14,13,38)           126.1722         estimate D2E/DX2                !
 ! A52   A(11,14,13)           106.8533         estimate D2E/DX2                !
 ! A53   A(11,14,22)           121.9916         estimate D2E/DX2                !
 ! A54   A(13,14,22)           130.9995         estimate D2E/DX2                !
 ! A55   A(16,15,39)           111.3784         estimate D2E/DX2                !
 ! A56   A(16,15,40)           111.307          estimate D2E/DX2                !
 ! A57   A(16,15,41)           110.0289         estimate D2E/DX2                !
 ! A58   A(39,15,40)           108.6636         estimate D2E/DX2                !
 ! A59   A(39,15,41)           107.6476         estimate D2E/DX2                !
 ! A60   A(40,15,41)           107.6717         estimate D2E/DX2                !
 ! A61   A(15,16,17)           111.9727         estimate D2E/DX2                !
 ! A62   A(15,16,42)           109.384          estimate D2E/DX2                !
 ! A63   A(15,16,43)           109.3983         estimate D2E/DX2                !
 ! A64   A(17,16,42)           109.7047         estimate D2E/DX2                !
 ! A65   A(17,16,43)           109.7892         estimate D2E/DX2                !
 ! A66   A(42,16,43)           106.436          estimate D2E/DX2                !
 ! A67   A(16,17,18)           130.726          estimate D2E/DX2                !
 ! A68   A(16,17,19)           124.6858         estimate D2E/DX2                !
 ! A69   A(18,17,19)           104.5881         estimate D2E/DX2                !
 ! A70   A(17,18,21)           110.0625         estimate D2E/DX2                !
 ! A71   A(17,18,44)           128.1669         estimate D2E/DX2                !
 ! A72   A(21,18,44)           121.7694         estimate D2E/DX2                !
 ! A73   A(17,19,20)           109.0753         estimate D2E/DX2                !
 ! A74   A(17,19,45)           125.6129         estimate D2E/DX2                !
 ! A75   A(20,19,45)           125.3117         estimate D2E/DX2                !
 ! A76   A(19,20,21)           109.7604         estimate D2E/DX2                !
 ! A77   A(19,20,46)           124.161          estimate D2E/DX2                !
 ! A78   A(21,20,46)           126.0786         estimate D2E/DX2                !
 ! A79   A(18,21,20)           106.5136         estimate D2E/DX2                !
 ! A80   A(18,21,22)           117.7219         estimate D2E/DX2                !
 ! A81   A(20,21,22)           135.6172         estimate D2E/DX2                !
 ! A82   A(7,22,14)            107.4578         estimate D2E/DX2                !
 ! A83   A(7,22,21)            102.1582         estimate D2E/DX2                !
 ! A84   A(7,22,47)            106.9505         estimate D2E/DX2                !
 ! A85   A(14,22,21)           101.0312         estimate D2E/DX2                !
 ! A86   A(14,22,47)           106.3902         estimate D2E/DX2                !
 ! A87   A(21,22,47)           131.1239         estimate D2E/DX2                !
 ! A88   A(22,47,48)           129.2158         estimate D2E/DX2                !
 ! A89   A(22,47,49)           114.923          estimate D2E/DX2                !
 ! A90   A(48,47,49)           113.0554         estimate D2E/DX2                !
 ! D1    D(23,1,2,3)           178.228          estimate D2E/DX2                !
 ! D2    D(23,1,2,26)           58.6062         estimate D2E/DX2                !
 ! D3    D(23,1,2,27)          -58.352          estimate D2E/DX2                !
 ! D4    D(24,1,2,3)            58.5235         estimate D2E/DX2                !
 ! D5    D(24,1,2,26)          -61.0983         estimate D2E/DX2                !
 ! D6    D(24,1,2,27)         -178.0565         estimate D2E/DX2                !
 ! D7    D(25,1,2,3)           -62.3024         estimate D2E/DX2                !
 ! D8    D(25,1,2,26)          178.0758         estimate D2E/DX2                !
 ! D9    D(25,1,2,27)           61.1176         estimate D2E/DX2                !
 ! D10   D(1,2,3,4)           -103.5291         estimate D2E/DX2                !
 ! D11   D(1,2,3,5)             70.5077         estimate D2E/DX2                !
 ! D12   D(26,2,3,4)            17.0732         estimate D2E/DX2                !
 ! D13   D(26,2,3,5)          -168.89           estimate D2E/DX2                !
 ! D14   D(27,2,3,4)           133.6133         estimate D2E/DX2                !
 ! D15   D(27,2,3,5)           -52.35           estimate D2E/DX2                !
 ! D16   D(2,3,4,7)            173.9236         estimate D2E/DX2                !
 ! D17   D(2,3,4,28)            -7.2995         estimate D2E/DX2                !
 ! D18   D(5,3,4,7)             -0.9263         estimate D2E/DX2                !
 ! D19   D(5,3,4,28)           177.8506         estimate D2E/DX2                !
 ! D20   D(2,3,5,6)           -174.8789         estimate D2E/DX2                !
 ! D21   D(2,3,5,29)             5.8352         estimate D2E/DX2                !
 ! D22   D(4,3,5,6)              0.4728         estimate D2E/DX2                !
 ! D23   D(4,3,5,29)          -178.8131         estimate D2E/DX2                !
 ! D24   D(3,4,7,6)              1.052          estimate D2E/DX2                !
 ! D25   D(3,4,7,22)          -169.7996         estimate D2E/DX2                !
 ! D26   D(28,4,7,6)          -177.7996         estimate D2E/DX2                !
 ! D27   D(28,4,7,22)           11.3488         estimate D2E/DX2                !
 ! D28   D(3,5,6,7)              0.1743         estimate D2E/DX2                !
 ! D29   D(3,5,6,30)          -178.5473         estimate D2E/DX2                !
 ! D30   D(29,5,6,7)           179.4574         estimate D2E/DX2                !
 ! D31   D(29,5,6,30)            0.7357         estimate D2E/DX2                !
 ! D32   D(5,6,7,4)             -0.7416         estimate D2E/DX2                !
 ! D33   D(5,6,7,22)           168.3715         estimate D2E/DX2                !
 ! D34   D(30,6,7,4)           177.9403         estimate D2E/DX2                !
 ! D35   D(30,6,7,22)          -12.9466         estimate D2E/DX2                !
 ! D36   D(4,7,22,14)           93.6241         estimate D2E/DX2                !
 ! D37   D(4,7,22,21)         -160.5366         estimate D2E/DX2                !
 ! D38   D(4,7,22,47)          -20.2725         estimate D2E/DX2                !
 ! D39   D(6,7,22,14)          -74.3971         estimate D2E/DX2                !
 ! D40   D(6,7,22,21)           31.4422         estimate D2E/DX2                !
 ! D41   D(6,7,22,47)          171.7062         estimate D2E/DX2                !
 ! D42   D(31,8,9,10)          -58.95           estimate D2E/DX2                !
 ! D43   D(31,8,9,34)           61.2567         estimate D2E/DX2                !
 ! D44   D(31,8,9,35)          177.8599         estimate D2E/DX2                !
 ! D45   D(32,8,9,10)         -178.704          estimate D2E/DX2                !
 ! D46   D(32,8,9,34)          -58.4973         estimate D2E/DX2                !
 ! D47   D(32,8,9,35)           58.106          estimate D2E/DX2                !
 ! D48   D(33,8,9,10)           61.5864         estimate D2E/DX2                !
 ! D49   D(33,8,9,34)         -178.207          estimate D2E/DX2                !
 ! D50   D(33,8,9,35)          -61.6037         estimate D2E/DX2                !
 ! D51   D(8,9,10,11)          101.0125         estimate D2E/DX2                !
 ! D52   D(8,9,10,12)          -73.7572         estimate D2E/DX2                !
 ! D53   D(34,9,10,11)         -19.8877         estimate D2E/DX2                !
 ! D54   D(34,9,10,12)         165.3425         estimate D2E/DX2                !
 ! D55   D(35,9,10,11)        -136.2122         estimate D2E/DX2                !
 ! D56   D(35,9,10,12)          49.0181         estimate D2E/DX2                !
 ! D57   D(9,10,11,14)        -174.6529         estimate D2E/DX2                !
 ! D58   D(9,10,11,36)           9.1086         estimate D2E/DX2                !
 ! D59   D(12,10,11,14)          0.8078         estimate D2E/DX2                !
 ! D60   D(12,10,11,36)       -175.4307         estimate D2E/DX2                !
 ! D61   D(9,10,12,13)         175.6634         estimate D2E/DX2                !
 ! D62   D(9,10,12,37)          -5.7321         estimate D2E/DX2                !
 ! D63   D(11,10,12,13)         -0.3002         estimate D2E/DX2                !
 ! D64   D(11,10,12,37)        178.3043         estimate D2E/DX2                !
 ! D65   D(10,11,14,13)         -1.0305         estimate D2E/DX2                !
 ! D66   D(10,11,14,22)        174.8998         estimate D2E/DX2                !
 ! D67   D(36,11,14,13)        175.537          estimate D2E/DX2                !
 ! D68   D(36,11,14,22)         -8.5327         estimate D2E/DX2                !
 ! D69   D(10,12,13,14)         -0.3402         estimate D2E/DX2                !
 ! D70   D(10,12,13,38)        178.186          estimate D2E/DX2                !
 ! D71   D(37,12,13,14)       -178.94           estimate D2E/DX2                !
 ! D72   D(37,12,13,38)         -0.4138         estimate D2E/DX2                !
 ! D73   D(12,13,14,11)          0.8298         estimate D2E/DX2                !
 ! D74   D(12,13,14,22)       -174.5958         estimate D2E/DX2                !
 ! D75   D(38,13,14,11)       -177.6586         estimate D2E/DX2                !
 ! D76   D(38,13,14,22)          6.9158         estimate D2E/DX2                !
 ! D77   D(11,14,22,7)         -67.6688         estimate D2E/DX2                !
 ! D78   D(11,14,22,21)       -174.3021         estimate D2E/DX2                !
 ! D79   D(11,14,22,47)         46.6032         estimate D2E/DX2                !
 ! D80   D(13,14,22,7)         107.1678         estimate D2E/DX2                !
 ! D81   D(13,14,22,21)          0.5346         estimate D2E/DX2                !
 ! D82   D(13,14,22,47)       -138.5601         estimate D2E/DX2                !
 ! D83   D(39,15,16,17)        -60.6043         estimate D2E/DX2                !
 ! D84   D(39,15,16,42)        177.5665         estimate D2E/DX2                !
 ! D85   D(39,15,16,43)         61.342          estimate D2E/DX2                !
 ! D86   D(40,15,16,17)         60.832          estimate D2E/DX2                !
 ! D87   D(40,15,16,42)        -60.9972         estimate D2E/DX2                !
 ! D88   D(40,15,16,43)       -177.2218         estimate D2E/DX2                !
 ! D89   D(41,15,16,17)       -179.8939         estimate D2E/DX2                !
 ! D90   D(41,15,16,42)         58.277          estimate D2E/DX2                !
 ! D91   D(41,15,16,43)        -57.9476         estimate D2E/DX2                !
 ! D92   D(15,16,17,18)          1.8677         estimate D2E/DX2                !
 ! D93   D(15,16,17,19)       -177.9906         estimate D2E/DX2                !
 ! D94   D(42,16,17,18)        123.5128         estimate D2E/DX2                !
 ! D95   D(42,16,17,19)        -56.3455         estimate D2E/DX2                !
 ! D96   D(43,16,17,18)       -119.8545         estimate D2E/DX2                !
 ! D97   D(43,16,17,19)         60.2872         estimate D2E/DX2                !
 ! D98   D(16,17,18,21)       -179.7886         estimate D2E/DX2                !
 ! D99   D(16,17,18,44)          0.6101         estimate D2E/DX2                !
 ! D100  D(19,17,18,21)          0.091          estimate D2E/DX2                !
 ! D101  D(19,17,18,44)       -179.5103         estimate D2E/DX2                !
 ! D102  D(16,17,19,20)        179.8221         estimate D2E/DX2                !
 ! D103  D(16,17,19,45)         -0.0962         estimate D2E/DX2                !
 ! D104  D(18,17,19,20)         -0.0669         estimate D2E/DX2                !
 ! D105  D(18,17,19,45)       -179.9853         estimate D2E/DX2                !
 ! D106  D(17,18,21,20)         -0.0826         estimate D2E/DX2                !
 ! D107  D(17,18,21,22)        176.1895         estimate D2E/DX2                !
 ! D108  D(44,18,21,20)        179.5487         estimate D2E/DX2                !
 ! D109  D(44,18,21,22)         -4.1792         estimate D2E/DX2                !
 ! D110  D(17,19,20,21)          0.0181         estimate D2E/DX2                !
 ! D111  D(17,19,20,46)       -179.9095         estimate D2E/DX2                !
 ! D112  D(45,19,20,21)        179.9367         estimate D2E/DX2                !
 ! D113  D(45,19,20,46)          0.0091         estimate D2E/DX2                !
 ! D114  D(19,20,21,18)          0.0383         estimate D2E/DX2                !
 ! D115  D(19,20,21,22)       -175.2417         estimate D2E/DX2                !
 ! D116  D(46,20,21,18)        179.9642         estimate D2E/DX2                !
 ! D117  D(46,20,21,22)          4.6842         estimate D2E/DX2                !
 ! D118  D(18,21,22,7)         -57.5417         estimate D2E/DX2                !
 ! D119  D(18,21,22,14)         53.2311         estimate D2E/DX2                !
 ! D120  D(18,21,22,47)        176.7251         estimate D2E/DX2                !
 ! D121  D(20,21,22,7)         117.3452         estimate D2E/DX2                !
 ! D122  D(20,21,22,14)       -131.882          estimate D2E/DX2                !
 ! D123  D(20,21,22,47)         -8.388          estimate D2E/DX2                !
 ! D124  D(7,22,47,48)         -88.9234         estimate D2E/DX2                !
 ! D125  D(7,22,47,49)          70.5589         estimate D2E/DX2                !
 ! D126  D(14,22,47,48)        156.459          estimate D2E/DX2                !
 ! D127  D(14,22,47,49)        -44.0587         estimate D2E/DX2                !
 ! D128  D(21,22,47,48)         35.0212         estimate D2E/DX2                !
 ! D129  D(21,22,47,49)       -165.4965         estimate D2E/DX2                !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    289 maximum allowed number of steps=    294.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384208   -2.648130    3.075850
      2          6           0       -2.738625   -3.467248    1.924841
      3          6           0       -1.497385   -2.810553    1.394975
      4          6           0       -1.273918   -2.084117    0.237529
      5          7           0       -0.293316   -2.735191    2.113982
      6          6           0        0.600759   -1.979357    1.403170
      7          7           0        0.031392   -1.559026    0.260563
      8          6           0       -2.046017    4.208496    2.700645
      9          6           0       -1.980297    4.341758    1.155126
     10          6           0       -0.933182    3.448499    0.555839
     11          6           0       -1.021783    2.224512   -0.085401
     12          7           0        0.442933    3.709454    0.654488
     13          6           0        1.133767    2.667766    0.094934
     14          7           0        0.270920    1.741742   -0.354436
     15          6           0        5.226603    0.279537    2.435484
     16          6           0        5.774259   -0.095701    1.039630
     17          6           0        4.676159   -0.219309    0.018679
     18          6           0        3.312079   -0.020796    0.132033
     19          7           0        4.869585   -0.587916   -1.321814
     20          6           0        3.655495   -0.603447   -1.962536
     21          7           0        2.685179   -0.262639   -1.103082
     22         30           0        0.596436   -0.149857   -1.173352
     23          1           0       -4.303527   -3.137762    3.418085
     24          1           0       -3.639613   -1.639009    2.740290
     25          1           0       -2.711699   -2.563542    3.940367
     26          1           0       -3.449497   -3.558748    1.097155
     27          1           0       -2.521474   -4.487566    2.271629
     28          1           0       -1.952304   -1.931042   -0.592001
     29          1           0       -0.114468   -3.178264    3.006468
     30          1           0        1.610667   -1.784530    1.723198
     31          1           0       -2.267357    3.175265    2.992671
     32          1           0       -2.833880    4.854652    3.104830
     33          1           0       -1.099224    4.501100    3.173437
     34          1           0       -2.950250    4.072483    0.723370
     35          1           0       -1.795776    5.389707    0.879863
     36          1           0       -1.902540    1.693772   -0.415491
     37          1           0        0.854408    4.543706    1.054100
     38          1           0        2.207383    2.628879    0.014131
     39          1           0        4.705536    1.244586    2.414401
     40          1           0        4.535021   -0.484684    2.810966
     41          1           0        6.050710    0.362810    3.151732
     42          1           0        6.326324   -1.044381    1.107095
     43          1           0        6.500083    0.664338    0.715613
     44          1           0        2.753324    0.279822    1.002300
     45          1           0        5.760845   -0.808944   -1.750280
     46          1           0        3.522818   -0.856098   -3.002436
     47          8           0       -0.625400   -0.322355   -2.637300
     48          1           0       -0.569524   -0.895741   -3.419952
     49          1           0       -1.629340    0.020554   -2.435017
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553240   0.000000
     3  C    2.532158   1.500894   0.000000
     4  C    3.581550   2.627820   1.384676   0.000000
     5  N    3.238269   2.559535   1.404433   2.215074   0.000000
     6  C    4.373223   3.692891   2.256804   2.210002   1.369638
     7  N    4.558323   3.752882   2.278238   1.407155   2.219000
     8  C    6.996060   7.745878   7.160504   6.801475   7.185466
     9  C    7.383677   7.883406   7.172607   6.529382   7.338155
    10  C    7.037533   7.277455   6.340206   5.552230   6.408998
    11  C    6.270343   6.275727   5.269686   4.328064   5.474176
    12  N    7.805695   7.952431   6.842781   6.056971   6.648732
    13  C    7.586614   7.482137   6.214905   5.328947   5.941807
    14  N    6.663167   6.433198   5.187555   4.168230   5.143382
    15  C    9.117421   8.817256   7.472839   7.257730   6.297734
    16  C    9.723096   9.198920   7.770038   7.367086   6.703477
    17  C    8.956282   8.316344   6.835304   6.239296   5.951104
    18  C    7.772336   7.190494   5.701641   5.029890   4.928989
    19  N    9.576483   8.758777   7.270445   6.512511   6.562852
    20  C    8.895138   8.012355   6.534246   5.597480   6.062626
    21  N    7.745418   6.989670   5.497817   4.559547   5.033334
    22  Zn   6.335820   5.632629   4.249670   3.038120   4.275766
    23  H    1.096363   2.187980   3.474834   4.517149   4.236100
    24  H    1.093690   2.195266   2.787746   3.472527   3.576532
    25  H    1.098550   2.209017   2.831006   4.001009   3.035411
    26  H    2.179156   1.094886   2.111690   2.765255   3.416674
    27  H    2.185087   1.099302   2.151663   3.386816   2.839077
    28  H    4.002211   3.051675   2.220037   1.082478   3.274331
    29  H    3.313164   2.853003   2.155129   3.195075   1.012340
    30  H    5.246356   4.667820   3.289444   3.258496   2.163705
    31  H    5.930110   6.744282   6.243037   6.019869   6.293046
    32  H    7.522994   8.405681   7.966504   7.668208   8.064860
    33  H    7.506142   8.230504   7.535365   7.212153   7.357706
    34  H    7.133661   7.637792   7.066686   6.399207   7.438920
    35  H    8.482470   8.968088   8.221839   7.519506   8.354304
    36  H    5.765147   5.728204   4.871435   3.885106   5.348229
    37  H    8.589287   8.822894   7.728664   7.008894   7.444660
    38  H    8.275677   8.079392   6.724541   5.863591   6.279818
    39  H    9.001928   8.823638   7.480616   7.181428   6.396671
    40  H    8.213699   7.911184   6.618506   6.551682   5.372467
    41  H    9.903999   9.665765   8.374376   8.254102   7.135909
    42  H   10.037053   9.418720   8.025750   7.720160   6.905961
    43  H   10.688422  10.192446   8.746193   8.259398   7.724151
    44  H    7.109276   6.712162   5.270023   4.731993   4.428110
    45  H   10.502673   9.634007   8.159716   7.420602   7.436115
    46  H    9.373577   8.384619   6.954104   5.917270   6.653691
    47  O    6.757243   5.930363   4.817751   3.433515   5.339170
    48  H    7.293062   6.315414   5.264119   3.909677   5.838175
    49  H    6.369544   5.692419   4.764600   3.420302   5.483838
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.344027   0.000000
     8  C    6.854078   6.598025   0.000000
     9  C    6.832267   6.298126   1.552645   0.000000
    10  C    5.703733   5.108121   2.533020   1.501168   0.000000
    11  C    4.745630   3.942592   3.570336   2.634461   1.384624
    12  N    5.740035   5.299191   3.260471   2.553917   1.404109
    13  C    4.857091   4.371320   4.390285   3.691023   2.257046
    14  N    4.128505   3.366106   4.559232   3.755907   2.278482
    15  C    5.250401   5.924594   8.270310   8.371402   7.177628
    16  C    5.517737   5.977356   9.079747   8.935184   7.601656
    17  C    4.650104   4.840166   8.484459   8.148819   6.723545
    18  C    3.578129   3.625683   7.293413   6.934540   5.498896
    19  N    5.252097   5.182189   9.327985   8.795328   7.313708
    20  C    4.748949   4.357686   8.798141   8.120161   6.619398
    21  N    3.684186   3.253111   7.539470   6.933011   5.442160
    22  Zn   3.159993   2.088335   6.402004   5.677673   4.275278
    23  H    5.427136   5.590517   7.718716   8.152398   7.932875
    24  H    4.459202   4.430770   6.060894   6.405907   6.162737
    25  H    4.213196   4.698357   6.916686   7.481690   7.124801
    26  H    4.358061   4.100654   8.054255   8.036162   7.465010
    27  H    4.098008   4.374684   8.719611   8.916076   8.273315
    28  H    3.240551   2.190961   6.967369   6.511625   5.594248
    29  H    2.125910   3.191113   7.641245   7.966148   7.112655
    30  H    1.077167   2.164316   7.088237   7.123843   5.934517
    31  H    6.109233   5.929770   1.096283   2.195377   2.791564
    32  H    7.835564   7.578582   1.096180   2.189294   3.476676
    33  H    6.929654   6.818230   1.097983   2.207999   2.826191
    34  H    7.049579   6.388918   2.178475   1.095322   2.118015
    35  H    7.766617   7.211586   2.184749   1.099097   2.148802
    36  H    4.802698   3.844195   4.006835   3.079726   2.227600
    37  H    6.537319   6.208896   3.352006   2.843685   2.154813
    38  H    5.074102   4.725909   5.272946   4.666100   3.290649
    39  H    5.316539   5.860621   7.379036   7.475200   6.332979
    40  H    4.437832   5.285966   8.083822   8.275610   7.103293
    41  H    6.184269   6.948705   8.974952   9.182349   8.064421
    42  H    5.808953   6.372413  10.011404   9.900139   8.555132
    43  H    6.501068   6.855245   9.462412   9.253834   7.939176
    44  H    3.146128   3.367558   6.430593   6.239379   4.881615
    45  H    6.159594   6.118230  10.292353   9.741478   8.261598
    46  H    5.404582   4.830251   9.443896   8.636394   7.144705
    47  O    4.535914   3.218438   7.144258   6.162158   4.950778
    48  H    5.079989   3.787775   8.105244   7.095986   5.900134
    49  H    4.868743   3.538256   6.639842   5.628952   4.602245
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.213116   0.000000
    13  C    2.208029   1.369477   0.000000
    14  N    1.405890   2.217974   1.343115   0.000000
    15  C    7.012854   6.149779   5.285179   5.872009   0.000000
    16  C    7.268787   6.561294   5.483007   5.967106   1.545684
    17  C    6.200777   5.810304   4.570510   4.836431   2.528395
    18  C    4.885800   4.734947   3.460460   3.548498   3.010231
    19  N    6.644297   6.478303   5.153928   5.245078   3.872625
    20  C    5.779093   5.980843   4.614448   4.420548   4.752959
    21  N    4.578555   4.888174   3.525535   3.225936   4.390244
    22  Zn   3.072442   4.273037   3.136283   2.086799   5.886130
    23  H    7.197099   8.777854   8.620421   7.679000  10.171864
    24  H    5.455672   7.044417   6.952077   6.024871   9.076536
    25  H    6.479821   7.752366   7.545962   6.773243   8.565303
    26  H    6.382659   8.256738   7.796168   6.636551   9.581141
    27  H    7.270258   8.865325   8.324516   7.314230   9.098616
    28  H    4.288489   6.253486   5.580748   4.299826   8.098705
    29  H    6.290697   7.299532   6.649149   5.970817   6.388227
    30  H    5.125743   5.717482   4.764621   4.306516   4.224064
    31  H    3.453971   3.619134   4.496897   4.438577   8.053269
    32  H    4.514300   4.248901   5.439133   5.594329   9.292529
    33  H    3.976038   3.057786   4.221912   4.683721   7.640828
    34  H    2.790715   3.413243   4.364328   4.119461   9.174895
    35  H    3.398420   2.808178   4.075205   4.370626   8.823129
    36  H    1.079989   3.272472   3.229297   2.174846   7.807227
    37  H    3.193308   1.012412   2.125369   3.189896   6.261585
    38  H    3.255907   2.165868   1.077354   2.161653   4.527477
    39  H    6.325460   5.229020   4.490312   5.251613   1.096939
    40  H    6.826914   6.243907   5.374319   5.758411   1.096953
    41  H    7.997820   6.991668   6.231626   6.899322   1.095033
    42  H    8.130337   7.577473   6.462751   6.823963   2.174112
    43  H    7.723615   6.779789   5.761624   6.411574   2.174346
    44  H    4.383645   4.149850   3.024658   3.184379   2.858518
    45  H    7.614310   7.380990   6.074716   6.212379   4.357846
    46  H    6.217125   6.610828   5.264873   4.933104   5.810639
    47  O    3.627098   5.313444   4.415948   3.205519   7.767970
    48  H    4.589090   6.231689   5.287174   4.130381   8.322409
    49  H    3.278300   5.239020   4.587280   3.301862   8.413846
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.504474   0.000000
    18  C    2.625200   1.383102   0.000000
    19  N    2.576262   1.403640   2.204795   0.000000
    20  C    3.709443   2.261533   2.201053   1.372873   0.000000
    21  N    3.763177   2.285657   1.406059   2.219297   1.340270
    22  Zn   5.631170   4.250871   3.015859   4.298109   3.191614
    23  H   10.792264  10.035342   8.860647  10.635523   9.935787
    24  H    9.689945   8.864242   7.599187   9.487462   8.741142
    25  H    9.301398   8.686513   7.566695   9.437665   8.900977
    26  H    9.852598   8.851059   7.692040   9.158842   8.281088
    27  H    9.467074   8.666010   7.652467   9.096585   8.436201
    28  H    8.107433   6.873098   5.646857   6.991050   5.923536
    29  H    6.931649   6.374355   5.474779   7.091171   6.747837
    30  H    4.544767   3.840904   2.921877   4.617849   4.377318
    31  H    8.898381   8.281315   7.037625   9.149440   8.597262
    32  H   10.142539   9.574450   8.389298  10.419218   9.878311
    33  H    8.539817   8.098753   7.011225   9.040578   8.662677
    34  H    9.674236   8.779418   7.504757   9.330162   8.527267
    35  H    9.349901   8.607476   7.478167   9.219891   8.585656
    36  H    8.015787   6.864959   5.516500   7.203416   6.209856
    37  H    6.762340   6.193883   5.265457   6.935428   6.590855
    38  H    4.604084   3.769224   2.873157   4.384044   4.056128
    39  H    2.197392   2.807728   2.958398   4.164646   4.865736
    40  H    2.196509   2.808418   2.981185   4.147585   4.855306
    41  H    2.178906   3.470486   4.094611   4.723510   5.729437
    42  H    1.099691   2.142064   3.329286   2.868806   4.092723
    43  H    1.099758   2.143186   3.312604   2.894438   4.107486
    44  H    3.044414   2.216740   1.077006   3.260834   3.222473
    45  H    2.879669   2.157181   3.187591   1.013302   2.125977
    46  H    4.688868   3.295881   3.250698   2.170298   1.078345
    47  O    7.384228   5.930546   4.823265   5.656491   4.342854
    48  H    7.795609   6.308640   5.333757   5.837880   4.478871
    49  H    8.179239   6.770338   5.568579   6.621592   5.342480
                   21         22         23         24         25
    21  N    0.000000
    22  Zn   2.092966   0.000000
    23  H    8.806208   7.349728   0.000000
    24  H    7.527875   5.956365   1.773823   0.000000
    25  H    7.736719   6.551317   1.770995   1.776505   0.000000
    26  H    7.303398   5.757197   2.508648   2.534055   3.101392
    27  H    7.506525   6.356491   2.512378   3.095829   2.553966
    28  H    4.954899   3.163331   4.802626   3.746526   4.638868
    29  H    5.764312   5.210329   4.209428   3.855749   2.827660
    30  H    3.385053   3.477186   6.299331   5.349868   4.919913
    31  H    7.288483   6.050909   6.646900   5.012386   5.833479
    32  H    8.622830   7.423949   8.132446   6.553604   7.466100
    33  H    7.436634   6.587962   8.287317   6.658989   7.286798
    34  H    7.340795   5.831354   7.815400   6.096255   7.378537
    35  H    7.480645   6.373785   9.243869   7.500918   8.570867
    36  H    5.034629   3.196592   6.618517   4.907525   6.144344
    37  H    5.577285   5.201694   9.549747   7.827223   8.459352
    38  H    3.136452   3.424418   9.339861   7.735255   8.159285
    39  H    4.327384   5.630377  10.068544   8.835318   8.476189
    40  H    4.334858   5.612428   9.248100   8.256034   7.623132
    41  H    5.460900   6.979848  10.933214   9.903480   9.271747
    42  H    4.330582   6.231551  11.077755  10.116363   9.592765
    43  H    4.326711   6.251732  11.767638  10.593307  10.279843
    44  H    2.175211   3.093582   8.204575   6.897258   6.825206
    45  H    3.190147   5.238164  11.551059  10.450973  10.355968
    46  H    2.159023   3.522504  10.376934   9.213700   9.486152
    47  O    3.649291   1.914623   7.623833   6.303771   7.255430
    48  H    4.044972   2.638753   8.107292   6.922895   7.845047
    49  H    4.524303   2.564160   7.168336   5.794752   6.963805
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.761624   0.000000
    28  H    2.782851   3.880740   0.000000
    29  H    3.861692   2.836889   4.228733   0.000000
    30  H    5.398615   4.968075   4.251632   2.562297   0.000000
    31  H    7.094883   7.700874   6.246879   6.708387   6.422632
    32  H    8.671508   9.384501   7.777492   8.481310   8.108122
    33  H    8.648461   9.145063   7.501914   7.744046   6.996845
    34  H    7.656674   8.709500   6.226428   8.113417   7.490409
    35  H    9.102574  10.001209   7.468885   8.986622   7.986535
    36  H    5.680681   6.768503   3.629450   6.216409   5.386576
    37  H    9.174705   9.718170   7.246354   8.023670   6.408291
    38  H    8.453399   8.837544   6.201876   6.933108   4.770237
    39  H    9.555716   9.225379   7.965545   6.568454   4.385376
    40  H    8.725798   8.130687   7.467096   5.376927   3.380042
    41  H   10.481118   9.888532   9.128282   7.111239   5.134760
    42  H   10.093999   9.565312   8.497575   7.045912   4.812985
    43  H   10.815460  10.504846   8.938048   7.985355   5.560447
    44  H    7.295108   7.222373   5.438074   4.919276   2.467166
    45  H   10.024954   9.914879   7.879935   7.922098   5.499163
    46  H    8.527845   8.805498   6.078048   7.397921   5.181691
    47  O    5.691741   6.711309   2.920924   6.345816   5.113892
    48  H    5.982483   7.007525   3.313795   6.834900   5.656427
    49  H    5.347954   6.578113   2.703653   6.491304   5.571959
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.775913   0.000000
    33  H    1.776246   1.771648   0.000000
    34  H    2.533983   2.509319   3.100458   0.000000
    35  H    3.096789   2.512851   2.556421   1.758516   0.000000
    36  H    3.734097   4.821952   4.626750   2.837775   3.917815
    37  H    3.921238   4.231507   2.882721   3.847968   2.787392
    38  H    5.403104   6.318292   4.941667   5.402610   4.939326
    39  H    7.258316   8.387614   6.698974   8.334725   7.861545
    40  H    7.726616   9.104700   7.532207   9.008613   8.849668
    41  H    8.782109   9.955641   8.261203  10.033738   9.591581
    42  H    9.757672  11.076952   9.495309  10.601149  10.364248
    43  H    9.399880  10.506662   8.860649  10.046109   9.548684
    44  H    6.128002   7.521074   6.113522   6.855132   6.842531
    45  H   10.140095  11.380585   9.974974  10.287393  10.121435
    46  H    9.258473  10.503284   9.391712   8.948360   9.075779
    47  O    6.828319   8.040575   7.566696   6.001136   6.809396
    48  H    7.783152   8.987052   8.536935   6.893346   7.713557
    49  H    6.310235   7.450458   7.197990   5.304558   6.312205
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.228780   0.000000
    38  H    4.236799   2.564886   0.000000
    39  H    7.202550   5.250314   3.730728   0.000000
    40  H    7.523157   6.474426   4.788994   1.782334   0.000000
    41  H    8.817637   6.991531   5.454427   1.769372   1.769656
    42  H    8.805109   7.821214   5.626107   3.094410   2.534799
    43  H    8.540679   6.858405   4.772711   2.538300   3.093901
    44  H    5.068181   4.667898   2.606261   2.595367   2.651450
    45  H    8.171458   7.783864   5.249654   4.761852   4.734211
    46  H    6.529060   7.261803   4.793236   5.929066   5.912541
    47  O    3.260719   6.284490   4.874887   7.509585   7.505991
    48  H    4.184411   7.185562   5.650406   8.151499   8.065339
    49  H    2.636813   6.229112   5.246153   8.071292   8.110175
                   41         42         43         44         45
    41  H    0.000000
    42  H    2.497337   0.000000
    43  H    2.495502   1.761582   0.000000
    44  H    3.936966   3.811932   3.777333   0.000000
    45  H    5.048440   2.922292   2.966085   4.219869   0.000000
    46  H    6.763857   4.978287   4.999972   4.233243   2.564933
    47  O    8.863001   7.928952   7.936504   5.002507   6.465887
    48  H    9.412677   8.250392   8.337631   5.655049   6.547435
    49  H    9.503266   8.773439   8.742336   5.575850   7.468049
                   46         47         48         49
    46  H    0.000000
    47  O    4.198323   0.000000
    48  H    4.113776   0.971822   0.000000
    49  H    5.256920   1.080000   1.712572   0.000000
 Stoichiometry    C15H26N6OZn(2+)
 Framework group  C1[X(C15H26N6OZn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.663770   -2.776269    1.580521
      2          6           0       -3.762779   -3.567584    0.593308
      3          6           0       -2.423471   -2.915804    0.408594
      4          6           0       -1.915940   -2.154892   -0.631000
      5          7           0       -1.432241   -2.886366    1.403093
      6          6           0       -0.384101   -2.123183    0.961662
      7          7           0       -0.651527   -1.654410   -0.269250
      8          6           0       -3.211802    4.063961    1.799361
      9          6           0       -2.767288    4.248048    0.323141
     10          6           0       -1.613266    3.356833   -0.033899
     11          6           0       -1.552843    2.156949   -0.722237
     12          7           0       -0.301206    3.589551    0.408664
     13          6           0        0.496347    2.555077   -0.002721
     14          7           0       -0.238128    1.660378   -0.683911
     15          6           0        3.866952    0.016160    3.179424
     16          6           0        4.737213   -0.321585    1.947469
     17          6           0        3.922420   -0.390958    0.684638
     18          6           0        2.574156   -0.171906    0.467451
     19          7           0        4.435781   -0.717580   -0.580268
     20          6           0        3.416156   -0.689689   -1.499163
     21          7           0        2.267630   -0.360672   -0.891743
     22         30           0        0.261246   -0.208081   -1.467631
     23          1           0       -5.643421   -3.260566    1.668567
     24          1           0       -4.819701   -1.751984    1.230260
     25          1           0       -4.223449   -2.732969    2.586034
     26          1           0       -4.249395   -3.618344   -0.386183
     27          1           0       -3.646789   -4.602749    0.944655
     28          1           0       -2.368379   -1.961777   -1.595243
     29          1           0       -1.482131   -3.362416    2.295124
     30          1           0        0.518009   -1.957429    1.526475
     31          1           0       -3.507521    3.025616    1.989693
     32          1           0       -4.068864    4.710174    2.021773
     33          1           0       -2.407498    4.323404    2.500325
     34          1           0       -3.603907    4.010950   -0.342880
     35          1           0       -2.511241    5.301197    0.140570
     36          1           0       -2.330362    1.653547   -1.277600
     37          1           0        0.007124    4.402330    0.927605
     38          1           0        1.556522    2.499655    0.180722
     39          1           0        3.375867    0.990576    3.067069
     40          1           0        3.097377   -0.747737    3.345318
     41          1           0        4.490625    0.060421    4.078408
     42          1           0        5.247103   -1.281765    2.112964
     43          1           0        5.527301    0.435783    1.839672
     44          1           0        1.821543    0.109192    1.184738
     45          1           0        5.402917   -0.940013   -0.785090
     46          1           0        3.540648   -0.904715   -2.548493
     47          8           0       -0.565130   -0.309150   -3.191775
     48          1           0       -0.323982   -0.856737   -3.957565
     49          1           0       -1.584823    0.044725   -3.229174
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2009878      0.1595156      0.1221319
 Standard basis: LANL2DZ (5D, 7F)
 There are   270 symmetry adapted cartesian basis functions of A   symmetry.
 There are   268 symmetry adapted basis functions of A   symmetry.
   268 basis functions,   693 primitive gaussians,   270 cartesian basis functions
    88 alpha electrons       88 beta electrons
       nuclear repulsion energy      2038.1405132266 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12919 LenP2D=   50438.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   268 RedAO= T EigKep=  1.46D-03  NBF=   268
 NBsUse=   268 1.00D-06 EigRej= -1.00D+00 NBFU=   268
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1056.06116454     A.U. after   13 cycles
            NFock= 13  Conv=0.60D-08     -V/T= 1.9603

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues --  -19.46922 -14.62008 -14.61718 -14.61705 -14.58874
 Alpha  occ. eigenvalues --  -14.58359 -14.58322 -10.49847 -10.49437 -10.49358
 Alpha  occ. eigenvalues --  -10.46552 -10.46027 -10.45975 -10.44203 -10.44114
 Alpha  occ. eigenvalues --  -10.44055 -10.39913 -10.39083 -10.39065 -10.36583
 Alpha  occ. eigenvalues --  -10.35612 -10.35539  -1.32188  -1.26295  -1.25918
 Alpha  occ. eigenvalues --   -1.25852  -1.12269  -1.11869  -1.11780  -1.01458
 Alpha  occ. eigenvalues --   -1.00813  -1.00787  -0.94535  -0.93913  -0.93903
 Alpha  occ. eigenvalues --   -0.87647  -0.86736  -0.86541  -0.85996  -0.85754
 Alpha  occ. eigenvalues --   -0.85156  -0.84836  -0.84393  -0.83879  -0.83380
 Alpha  occ. eigenvalues --   -0.82915  -0.82701  -0.82222  -0.82099  -0.81539
 Alpha  occ. eigenvalues --   -0.76728  -0.76022  -0.75968  -0.73019  -0.69433
 Alpha  occ. eigenvalues --   -0.69100  -0.68853  -0.67981  -0.67465  -0.67155
 Alpha  occ. eigenvalues --   -0.66672  -0.66263  -0.66218  -0.64872  -0.63969
 Alpha  occ. eigenvalues --   -0.63841  -0.63716  -0.63367  -0.62585  -0.62255
 Alpha  occ. eigenvalues --   -0.60694  -0.57767  -0.57558  -0.56620  -0.56226
 Alpha  occ. eigenvalues --   -0.55978  -0.55287  -0.54874  -0.54303  -0.54282
 Alpha  occ. eigenvalues --   -0.53729  -0.53344  -0.52774  -0.52548  -0.52349
 Alpha  occ. eigenvalues --   -0.46563  -0.45936  -0.45785
 Alpha virt. eigenvalues --   -0.27663  -0.22790  -0.22611  -0.22089  -0.19700
 Alpha virt. eigenvalues --   -0.18762  -0.18732  -0.17853  -0.16743  -0.15958
 Alpha virt. eigenvalues --   -0.13970  -0.12414  -0.12032  -0.11734  -0.11313
 Alpha virt. eigenvalues --   -0.09899  -0.08449  -0.07995  -0.07431  -0.07277
 Alpha virt. eigenvalues --   -0.06869  -0.05651  -0.05125  -0.04870  -0.04255
 Alpha virt. eigenvalues --   -0.03961  -0.03769  -0.03356  -0.02924  -0.02470
 Alpha virt. eigenvalues --   -0.01528  -0.01059  -0.00448  -0.00320   0.00103
 Alpha virt. eigenvalues --    0.01278   0.01565   0.01808   0.02055   0.02121
 Alpha virt. eigenvalues --    0.02243   0.02492   0.02991   0.03068   0.03532
 Alpha virt. eigenvalues --    0.04307   0.04654   0.05036   0.05134   0.05302
 Alpha virt. eigenvalues --    0.06027   0.07110   0.07765   0.08336   0.09096
 Alpha virt. eigenvalues --    0.09601   0.10096   0.10443   0.10811   0.11823
 Alpha virt. eigenvalues --    0.11959   0.12346   0.12533   0.13074   0.13727
 Alpha virt. eigenvalues --    0.14087   0.14329   0.14778   0.15193   0.15292
 Alpha virt. eigenvalues --    0.16135   0.16474   0.17312   0.18120   0.18797
 Alpha virt. eigenvalues --    0.19524   0.20326   0.20786   0.22625   0.22999
 Alpha virt. eigenvalues --    0.23386   0.23600   0.24778   0.25090   0.25536
 Alpha virt. eigenvalues --    0.25892   0.26456   0.27099   0.27833   0.28459
 Alpha virt. eigenvalues --    0.28865   0.29501   0.30733   0.30813   0.31160
 Alpha virt. eigenvalues --    0.32297   0.32481   0.33263   0.33598   0.34539
 Alpha virt. eigenvalues --    0.34891   0.35801   0.37368   0.39486   0.40991
 Alpha virt. eigenvalues --    0.42044   0.43131   0.44047   0.45788   0.46887
 Alpha virt. eigenvalues --    0.49783   0.50958   0.52242   0.52756   0.52911
 Alpha virt. eigenvalues --    0.55305   0.59237   0.60175   0.61911   0.62465
 Alpha virt. eigenvalues --    0.63345   0.64222   0.65694   0.66954   0.67974
 Alpha virt. eigenvalues --    0.68811   0.70636   0.72726   0.73113   0.74388
 Alpha virt. eigenvalues --    0.74755   0.75820   0.77280   0.83879   0.85179
 Alpha virt. eigenvalues --    0.86026   0.86987   0.88488   0.90313   0.91619
 Alpha virt. eigenvalues --    0.92546   0.92994   0.93312   0.93576   0.94375
 Alpha virt. eigenvalues --    0.94897   0.95416   0.95996   0.96570   0.97299
 Alpha virt. eigenvalues --    0.97458   0.98109   0.99126   0.99414   0.99670
 Alpha virt. eigenvalues --    1.00710   1.04390   1.05552   1.08256   1.09424
 Alpha virt. eigenvalues --    1.10007   1.18481   1.20017   1.24354   1.25686
 Alpha virt. eigenvalues --    1.27843   1.29020   1.31748   1.32968   1.34482
 Alpha virt. eigenvalues --    1.36947   1.37746   1.40464   1.48590   1.52813
 Alpha virt. eigenvalues --    1.54054   1.60562   1.64215   1.69274   8.74965
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    5.311846   0.326660  -0.077153  -0.011019  -0.002041   0.000438
     2  C    0.326660   5.247699   0.326775  -0.045387  -0.038563   0.002696
     3  C   -0.077153   0.326775   4.747436   0.485512   0.381903  -0.091455
     4  C   -0.011019  -0.045387   0.485512   5.453498  -0.060265  -0.209414
     5  N   -0.002041  -0.038563   0.381903  -0.060265   6.501560   0.419153
     6  C    0.000438   0.002696  -0.091455  -0.209414   0.419153   5.159866
     7  N   -0.000362   0.001639  -0.094542   0.365979  -0.082616   0.500424
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    10  C   -0.000001   0.000000  -0.000027  -0.000066   0.000001   0.000001
    11  C    0.000002   0.000001  -0.000135  -0.000279  -0.000039   0.000108
    12  N    0.000000   0.000000   0.000000   0.000001   0.000000  -0.000002
    13  C    0.000000   0.000000   0.000010   0.000066   0.000002   0.000116
    14  N    0.000000   0.000000  -0.000128   0.000044   0.000007  -0.000631
    15  C    0.000000   0.000000   0.000000   0.000000  -0.000001  -0.000126
    16  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000123
    17  C    0.000000   0.000000  -0.000012   0.000020  -0.000011  -0.001055
    18  C    0.000000  -0.000001  -0.000150   0.000094  -0.000209   0.000308
    19  N    0.000000   0.000000   0.000000   0.000002   0.000000  -0.000101
    20  C    0.000000   0.000000   0.000001  -0.000031   0.000001   0.000663
    21  N    0.000000   0.000000  -0.000035   0.000583   0.000043   0.000486
    22  Zn   0.000138  -0.001259   0.002516  -0.003520  -0.000395  -0.014113
    23  H    0.373578  -0.027116   0.005752  -0.000063   0.000072  -0.000002
    24  H    0.375544  -0.038254  -0.002450   0.002671  -0.000382  -0.000054
    25  H    0.374567  -0.034565  -0.005283   0.000210   0.002676   0.000153
    26  H   -0.035993   0.378240  -0.032089  -0.000741   0.003101   0.000144
    27  H   -0.038882   0.360300  -0.016637   0.002757  -0.005609   0.000408
    28  H    0.000474  -0.002129  -0.009813   0.336101   0.001932   0.005685
    29  H    0.000286  -0.004011  -0.016522   0.009753   0.295494  -0.024145
    30  H   -0.000008  -0.000381  -0.004509   0.006816  -0.023965   0.326986
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    36  H    0.000000   0.000000   0.000040   0.000368   0.000001  -0.000003
    37  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    38  H    0.000000   0.000000   0.000000  -0.000001   0.000000  -0.000026
    39  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000014
    40  H    0.000000   0.000000   0.000000   0.000000  -0.000002  -0.000008
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000001
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000002
    43  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000001
    44  H    0.000000   0.000000   0.000034  -0.000038   0.000086   0.000695
    45  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    46  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000007
    47  O    0.000000  -0.000005   0.000118   0.002075   0.000005   0.000054
    48  H    0.000000   0.000000  -0.000011  -0.000316   0.000000   0.000002
    49  H    0.000000  -0.000001  -0.000003  -0.000129   0.000000   0.000002
               7          8          9         10         11         12
     1  C   -0.000362   0.000000   0.000000  -0.000001   0.000002   0.000000
     2  C    0.001639   0.000000   0.000000   0.000000   0.000001   0.000000
     3  C   -0.094542   0.000000   0.000000  -0.000027  -0.000135   0.000000
     4  C    0.365979   0.000000   0.000000  -0.000066  -0.000279   0.000001
     5  N   -0.082616   0.000000   0.000000   0.000001  -0.000039   0.000000
     6  C    0.500424   0.000000   0.000000   0.000001   0.000108  -0.000002
     7  N    6.515409   0.000001  -0.000002  -0.000153   0.000311   0.000007
     8  C    0.000001   5.312108   0.326278  -0.077007  -0.011972  -0.002447
     9  C   -0.000002   0.326278   5.249500   0.325629  -0.047534  -0.037233
    10  C   -0.000153  -0.077007   0.325629   4.734857   0.490930   0.380966
    11  C    0.000311  -0.011972  -0.047534   0.490930   5.439489  -0.059314
    12  N    0.000007  -0.002447  -0.037233   0.380966  -0.059314   6.498085
    13  C   -0.000249   0.000596   0.002479  -0.091916  -0.207629   0.423545
    14  N   -0.011380  -0.000407   0.001565  -0.092909   0.373360  -0.083708
    15  C    0.000004   0.000000   0.000000   0.000000   0.000000  -0.000002
    16  C   -0.000003   0.000000   0.000000   0.000000   0.000000   0.000000
    17  C   -0.000313   0.000000   0.000000  -0.000016   0.000011  -0.000010
    18  C   -0.001498   0.000001  -0.000001  -0.000248  -0.000089  -0.000316
    19  N    0.000018   0.000000   0.000000   0.000000   0.000001   0.000000
    20  C   -0.000259   0.000000   0.000000  -0.000002   0.000004  -0.000002
    21  N   -0.011508   0.000000   0.000000  -0.000031   0.000636   0.000083
    22  Zn   0.176337   0.000039  -0.000979   0.002525  -0.002165  -0.000960
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H   -0.000072   0.000000   0.000000   0.000000   0.000002   0.000000
    25  H    0.000007   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000223   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H   -0.000171   0.000000   0.000000   0.000000   0.000000   0.000000
    28  H   -0.020344   0.000000   0.000000   0.000002  -0.000183   0.000000
    29  H    0.004521   0.000000   0.000000   0.000000   0.000000   0.000000
    30  H   -0.011351   0.000000   0.000000  -0.000001   0.000005   0.000000
    31  H    0.000000   0.375908  -0.038001  -0.002915   0.002780  -0.000317
    32  H    0.000000   0.373444  -0.026953   0.005811  -0.000045   0.000061
    33  H    0.000000   0.375056  -0.035456  -0.004796   0.000141   0.002624
    34  H    0.000000  -0.035344   0.377995  -0.031414  -0.001365   0.002962
    35  H    0.000000  -0.039268   0.360095  -0.016595   0.003195  -0.005706
    36  H   -0.000050   0.000360  -0.001609  -0.008089   0.335459   0.001925
    37  H    0.000000   0.000193  -0.003867  -0.015753   0.009641   0.296487
    38  H    0.000008  -0.000007  -0.000373  -0.004191   0.006421  -0.024314
    39  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000003
    40  H    0.000003   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    44  H   -0.000091   0.000000   0.000000   0.000064   0.000065   0.000035
    45  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    46  H    0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    47  O   -0.009687   0.000000   0.000000  -0.000036   0.000847   0.000001
    48  H    0.000141   0.000000   0.000000   0.000002  -0.000060   0.000000
    49  H    0.000080   0.000000  -0.000002   0.000023   0.000731   0.000000
              13         14         15         16         17         18
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000001
     3  C    0.000010  -0.000128   0.000000   0.000000  -0.000012  -0.000150
     4  C    0.000066   0.000044   0.000000   0.000000   0.000020   0.000094
     5  N    0.000002   0.000007  -0.000001   0.000000  -0.000011  -0.000209
     6  C    0.000116  -0.000631  -0.000126   0.000123  -0.001055   0.000308
     7  N   -0.000249  -0.011380   0.000004  -0.000003  -0.000313  -0.001498
     8  C    0.000596  -0.000407   0.000000   0.000000   0.000000   0.000001
     9  C    0.002479   0.001565   0.000000   0.000000   0.000000  -0.000001
    10  C   -0.091916  -0.092909   0.000000   0.000000  -0.000016  -0.000248
    11  C   -0.207629   0.373360   0.000000   0.000000   0.000011  -0.000089
    12  N    0.423545  -0.083708  -0.000002   0.000000  -0.000010  -0.000316
    13  C    5.173022   0.493642  -0.000020   0.000147  -0.000556   0.002730
    14  N    0.493642   6.524960  -0.000004   0.000000  -0.000096  -0.001224
    15  C   -0.000020  -0.000004   5.292549   0.331967  -0.069201   0.006143
    16  C    0.000147   0.000000   0.331967   5.208237   0.341537  -0.077361
    17  C   -0.000556  -0.000096  -0.069201   0.341537   4.854821   0.480955
    18  C    0.002730  -0.001224   0.006143  -0.077361   0.480955   5.467282
    19  N   -0.000149   0.000017   0.003542  -0.027566   0.358687  -0.070082
    20  C    0.000542  -0.000077  -0.000560   0.003641  -0.098110  -0.193455
    21  N   -0.000174  -0.010601  -0.000529   0.004249  -0.102598   0.349134
    22  Zn  -0.013793   0.170723   0.000897  -0.002394   0.004741   0.006070
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    28  H   -0.000007   0.000043   0.000000   0.000000   0.000000   0.000001
    29  H    0.000000   0.000000   0.000000   0.000000   0.000001   0.000021
    30  H   -0.000065  -0.000003  -0.000008  -0.000013   0.000526   0.005313
    31  H   -0.000055  -0.000069   0.000000   0.000000   0.000000   0.000000
    32  H   -0.000005   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000133   0.000006   0.000000   0.000000   0.000000   0.000000
    34  H    0.000149   0.000211   0.000000   0.000000   0.000000   0.000000
    35  H    0.000316  -0.000166   0.000000   0.000000   0.000000   0.000000
    36  H    0.005968  -0.021759   0.000000   0.000000   0.000000  -0.000003
    37  H   -0.024958   0.004509   0.000000   0.000000   0.000001   0.000031
    38  H    0.324910  -0.011376  -0.000072   0.000016   0.000325   0.003392
    39  H    0.000158   0.000002   0.372113  -0.032936  -0.007439   0.006470
    40  H    0.000004   0.000000   0.371957  -0.033211  -0.006892   0.005590
    41  H   -0.000001   0.000000   0.368842  -0.023692   0.004009  -0.000260
    42  H    0.000000   0.000000  -0.035991   0.367281  -0.021834   0.000518
    43  H    0.000001   0.000000  -0.036271   0.366306  -0.020342   0.000225
    44  H    0.000766  -0.000007   0.001675  -0.002713  -0.029515   0.328019
    45  H    0.000000   0.000000   0.000076  -0.003528  -0.016057   0.010885
    46  H   -0.000012  -0.000003   0.000002  -0.000242  -0.002385   0.005167
    47  O    0.000045  -0.006863   0.000000   0.000000  -0.000017   0.000294
    48  H    0.000007   0.000236   0.000000   0.000000   0.000001  -0.000007
    49  H    0.000003  -0.000206   0.000000   0.000000   0.000000   0.000002
              19         20         21         22         23         24
     1  C    0.000000   0.000000   0.000000   0.000138   0.373578   0.375544
     2  C    0.000000   0.000000   0.000000  -0.001259  -0.027116  -0.038254
     3  C    0.000000   0.000001  -0.000035   0.002516   0.005752  -0.002450
     4  C    0.000002  -0.000031   0.000583  -0.003520  -0.000063   0.002671
     5  N    0.000000   0.000001   0.000043  -0.000395   0.000072  -0.000382
     6  C   -0.000101   0.000663   0.000486  -0.014113  -0.000002  -0.000054
     7  N    0.000018  -0.000259  -0.011508   0.176337   0.000000  -0.000072
     8  C    0.000000   0.000000   0.000000   0.000039   0.000000   0.000000
     9  C    0.000000   0.000000   0.000000  -0.000979   0.000000   0.000000
    10  C    0.000000  -0.000002  -0.000031   0.002525   0.000000   0.000000
    11  C    0.000001   0.000004   0.000636  -0.002165   0.000000   0.000002
    12  N    0.000000  -0.000002   0.000083  -0.000960   0.000000   0.000000
    13  C   -0.000149   0.000542  -0.000174  -0.013793   0.000000   0.000000
    14  N    0.000017  -0.000077  -0.010601   0.170723   0.000000   0.000000
    15  C    0.003542  -0.000560  -0.000529   0.000897   0.000000   0.000000
    16  C   -0.027566   0.003641   0.004249  -0.002394   0.000000   0.000000
    17  C    0.358687  -0.098110  -0.102598   0.004741   0.000000   0.000000
    18  C   -0.070082  -0.193455   0.349134   0.006070   0.000000   0.000000
    19  N    6.480649   0.440424  -0.079930  -0.000795   0.000000   0.000000
    20  C    0.440424   5.160155   0.500763  -0.020212   0.000000   0.000000
    21  N   -0.079930   0.500763   6.564339   0.161153   0.000000   0.000000
    22  Zn  -0.000795  -0.020212   0.161153  10.283114  -0.000015   0.000386
    23  H    0.000000   0.000000   0.000000  -0.000015   0.435287  -0.017871
    24  H    0.000000   0.000000   0.000000   0.000386  -0.017871   0.497852
    25  H    0.000000   0.000000   0.000000   0.000050  -0.017629  -0.022709
    26  H    0.000000   0.000000   0.000000   0.000287  -0.001953  -0.003155
    27  H    0.000000   0.000000   0.000000   0.000201  -0.002092   0.003154
    28  H    0.000000   0.000000   0.000003   0.001400   0.000001   0.000011
    29  H    0.000000   0.000000   0.000000   0.000513  -0.000024   0.000019
    30  H   -0.000005   0.000003  -0.000434   0.003048   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000281   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000  -0.000011   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000051   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000174   0.000000   0.000000
    35  H    0.000000   0.000000   0.000000   0.000168   0.000000   0.000000
    36  H    0.000000   0.000001   0.000001   0.000420   0.000000  -0.000001
    37  H    0.000000   0.000000   0.000001   0.000570   0.000000   0.000000
    38  H   -0.000005   0.000101   0.000167   0.003398   0.000000   0.000000
    39  H   -0.000014   0.000008   0.000006   0.000384   0.000000   0.000000
    40  H   -0.000017   0.000003  -0.000009   0.000419   0.000000   0.000000
    41  H   -0.000067   0.000005  -0.000005  -0.000015   0.000000   0.000000
    42  H   -0.003703   0.000527  -0.000074   0.000143   0.000000   0.000000
    43  H   -0.003585   0.000494  -0.000071   0.000163   0.000000   0.000000
    44  H    0.001991   0.007349  -0.021294  -0.003403   0.000000   0.000000
    45  H    0.296268  -0.025270   0.004331   0.000643   0.000000   0.000000
    46  H   -0.019960   0.328021  -0.013044   0.004356   0.000000   0.000000
    47  O    0.000002  -0.000424  -0.002066   0.113678   0.000000   0.000000
    48  H    0.000000   0.000020  -0.000080  -0.003492   0.000000   0.000000
    49  H    0.000000   0.000001   0.000069  -0.004809   0.000000   0.000000
              25         26         27         28         29         30
     1  C    0.374567  -0.035993  -0.038882   0.000474   0.000286  -0.000008
     2  C   -0.034565   0.378240   0.360300  -0.002129  -0.004011  -0.000381
     3  C   -0.005283  -0.032089  -0.016637  -0.009813  -0.016522  -0.004509
     4  C    0.000210  -0.000741   0.002757   0.336101   0.009753   0.006816
     5  N    0.002676   0.003101  -0.005609   0.001932   0.295494  -0.023965
     6  C    0.000153   0.000144   0.000408   0.005685  -0.024145   0.326986
     7  N    0.000007   0.000223  -0.000171  -0.020344   0.004521  -0.011351
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    10  C    0.000000   0.000000   0.000000   0.000002   0.000000  -0.000001
    11  C    0.000000   0.000000   0.000000  -0.000183   0.000000   0.000005
    12  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    13  C    0.000000   0.000000   0.000000  -0.000007   0.000000  -0.000065
    14  N    0.000000   0.000000   0.000000   0.000043   0.000000  -0.000003
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000008
    16  C    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000013
    17  C    0.000000   0.000000   0.000000   0.000000   0.000001   0.000526
    18  C    0.000000   0.000000   0.000000   0.000001   0.000021   0.005313
    19  N    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000005
    20  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000003
    21  N    0.000000   0.000000   0.000000   0.000003   0.000000  -0.000434
    22  Zn   0.000050   0.000287   0.000201   0.001400   0.000513   0.003048
    23  H   -0.017629  -0.001953  -0.002092   0.000001  -0.000024   0.000000
    24  H   -0.022709  -0.003155   0.003154   0.000011   0.000019   0.000000
    25  H    0.505261   0.002937  -0.003061   0.000001   0.000536   0.000002
    26  H    0.002937   0.481539  -0.022559   0.000924   0.000058   0.000001
    27  H   -0.003061  -0.022559   0.487595   0.000058   0.000460   0.000000
    28  H    0.000001   0.000924   0.000058   0.432383  -0.000045  -0.000055
    29  H    0.000536   0.000058   0.000460  -0.000045   0.365676   0.001056
    30  H    0.000002   0.000001   0.000000  -0.000055   0.001056   0.418273
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    36  H    0.000000   0.000000   0.000000  -0.000017   0.000000   0.000000
    37  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000003
    39  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000006
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000199
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000001
    43  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    44  H    0.000000   0.000000   0.000000   0.000000  -0.000002  -0.000670
    45  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    46  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    47  O    0.000000   0.000000   0.000000   0.000651   0.000000   0.000000
    48  H    0.000000   0.000000   0.000000  -0.000005   0.000000   0.000000
    49  H    0.000000   0.000000   0.000000   0.000453   0.000000   0.000000
              31         32         33         34         35         36
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000040
     4  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000368
     5  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000001
     6  C    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000003
     7  N    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000050
     8  C    0.375908   0.373444   0.375056  -0.035344  -0.039268   0.000360
     9  C   -0.038001  -0.026953  -0.035456   0.377995   0.360095  -0.001609
    10  C   -0.002915   0.005811  -0.004796  -0.031414  -0.016595  -0.008089
    11  C    0.002780  -0.000045   0.000141  -0.001365   0.003195   0.335459
    12  N   -0.000317   0.000061   0.002624   0.002962  -0.005706   0.001925
    13  C   -0.000055  -0.000005   0.000133   0.000149   0.000316   0.005968
    14  N   -0.000069   0.000000   0.000006   0.000211  -0.000166  -0.021759
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    18  C    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000003
    19  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    20  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000001
    21  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000001
    22  Zn   0.000281  -0.000011   0.000051   0.000174   0.000168   0.000420
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000001
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000017
    29  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.496007  -0.017708  -0.022563  -0.003127   0.003155   0.000026
    32  H   -0.017708   0.435866  -0.017712  -0.001989  -0.002092   0.000001
    33  H   -0.022563  -0.017712   0.504768   0.002951  -0.003067   0.000001
    34  H   -0.003127  -0.001989   0.002951   0.480767  -0.023099   0.000799
    35  H    0.003155  -0.002092  -0.003067  -0.023099   0.491062   0.000070
    36  H    0.000026   0.000001   0.000001   0.000799   0.000070   0.441642
    37  H    0.000019  -0.000021   0.000365   0.000058   0.000565  -0.000049
    38  H    0.000000   0.000000   0.000002   0.000001  -0.000001  -0.000063
    39  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000001
    45  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    46  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    47  O    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000155
    48  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000005
    49  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.001014
              37         38         39         40         41         42
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     4  C    0.000000  -0.000001   0.000000   0.000000   0.000000   0.000000
     5  N    0.000000   0.000000   0.000000  -0.000002   0.000000   0.000000
     6  C    0.000000  -0.000026   0.000014  -0.000008  -0.000001   0.000002
     7  N    0.000000   0.000008   0.000000   0.000003   0.000000   0.000000
     8  C    0.000193  -0.000007   0.000000   0.000000   0.000000   0.000000
     9  C   -0.003867  -0.000373   0.000000   0.000000   0.000000   0.000000
    10  C   -0.015753  -0.004191   0.000000   0.000000   0.000000   0.000000
    11  C    0.009641   0.006421   0.000000   0.000000   0.000000   0.000000
    12  N    0.296487  -0.024314  -0.000003   0.000000   0.000000   0.000000
    13  C   -0.024958   0.324910   0.000158   0.000004  -0.000001   0.000000
    14  N    0.004509  -0.011376   0.000002   0.000000   0.000000   0.000000
    15  C    0.000000  -0.000072   0.372113   0.371957   0.368842  -0.035991
    16  C    0.000000   0.000016  -0.032936  -0.033211  -0.023692   0.367281
    17  C    0.000001   0.000325  -0.007439  -0.006892   0.004009  -0.021834
    18  C    0.000031   0.003392   0.006470   0.005590  -0.000260   0.000518
    19  N    0.000000  -0.000005  -0.000014  -0.000017  -0.000067  -0.003703
    20  C    0.000000   0.000101   0.000008   0.000003   0.000005   0.000527
    21  N    0.000001   0.000167   0.000006  -0.000009  -0.000005  -0.000074
    22  Zn   0.000570   0.003398   0.000384   0.000419  -0.000015   0.000143
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    30  H    0.000000   0.000003  -0.000006   0.000199   0.000000  -0.000001
    31  H    0.000019   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H   -0.000021   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000365   0.000002   0.000000   0.000000   0.000000   0.000000
    34  H    0.000058   0.000001   0.000000   0.000000   0.000000   0.000000
    35  H    0.000565  -0.000001   0.000000   0.000000   0.000000   0.000000
    36  H   -0.000049  -0.000063   0.000000   0.000000   0.000000   0.000000
    37  H    0.364162   0.001010   0.000000   0.000000   0.000000   0.000000
    38  H    0.001010   0.408241  -0.000022   0.000001   0.000000   0.000000
    39  H    0.000000  -0.000022   0.509746  -0.026206  -0.018395   0.003075
    40  H    0.000000   0.000001  -0.026206   0.512370  -0.018020  -0.003625
    41  H    0.000000   0.000000  -0.018395  -0.018020   0.437506  -0.001522
    42  H    0.000000   0.000000   0.003075  -0.003625  -0.001522   0.481454
    43  H    0.000000   0.000001  -0.003588   0.003072  -0.001436  -0.028353
    44  H   -0.000004  -0.001527   0.000042   0.000217   0.000009   0.000083
    45  H    0.000000   0.000000   0.000001   0.000001  -0.000002   0.000207
    46  H    0.000000   0.000002   0.000000   0.000000   0.000000   0.000000
    47  O    0.000000   0.000003   0.000000   0.000000   0.000000   0.000000
    48  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    49  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
              43         44         45         46         47         48
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000   0.000000  -0.000005   0.000000
     3  C    0.000000   0.000034   0.000000   0.000000   0.000118  -0.000011
     4  C    0.000000  -0.000038   0.000000   0.000000   0.002075  -0.000316
     5  N    0.000000   0.000086   0.000000   0.000000   0.000005   0.000000
     6  C   -0.000001   0.000695   0.000000  -0.000007   0.000054   0.000002
     7  N    0.000000  -0.000091   0.000000   0.000001  -0.009687   0.000141
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    10  C    0.000000   0.000064   0.000000   0.000000  -0.000036   0.000002
    11  C    0.000000   0.000065   0.000000   0.000000   0.000847  -0.000060
    12  N    0.000000   0.000035   0.000000   0.000000   0.000001   0.000000
    13  C    0.000001   0.000766   0.000000  -0.000012   0.000045   0.000007
    14  N    0.000000  -0.000007   0.000000  -0.000003  -0.006863   0.000236
    15  C   -0.036271   0.001675   0.000076   0.000002   0.000000   0.000000
    16  C    0.366306  -0.002713  -0.003528  -0.000242   0.000000   0.000000
    17  C   -0.020342  -0.029515  -0.016057  -0.002385  -0.000017   0.000001
    18  C    0.000225   0.328019   0.010885   0.005167   0.000294  -0.000007
    19  N   -0.003585   0.001991   0.296268  -0.019960   0.000002   0.000000
    20  C    0.000494   0.007349  -0.025270   0.328021  -0.000424   0.000020
    21  N   -0.000071  -0.021294   0.004331  -0.013044  -0.002066  -0.000080
    22  Zn   0.000163  -0.003403   0.000643   0.004356   0.113678  -0.003492
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    28  H    0.000000   0.000000   0.000000   0.000000   0.000651  -0.000005
    29  H    0.000000  -0.000002   0.000000   0.000000   0.000000   0.000000
    30  H    0.000000  -0.000670   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    36  H    0.000000   0.000001   0.000000   0.000000  -0.000155  -0.000005
    37  H    0.000000  -0.000004   0.000000   0.000000   0.000000   0.000000
    38  H    0.000001  -0.001527   0.000000   0.000002   0.000003   0.000000
    39  H   -0.003588   0.000042   0.000001   0.000000   0.000000   0.000000
    40  H    0.003072   0.000217   0.000001   0.000000   0.000000   0.000000
    41  H   -0.001436   0.000009  -0.000002   0.000000   0.000000   0.000000
    42  H   -0.028353   0.000083   0.000207   0.000000   0.000000   0.000000
    43  H    0.479061   0.000113   0.000137   0.000000   0.000000   0.000000
    44  H    0.000113   0.420837  -0.000037  -0.000073  -0.000001   0.000000
    45  H    0.000137  -0.000037   0.360052   0.000949   0.000000   0.000000
    46  H    0.000000  -0.000073   0.000949   0.412538   0.000024   0.000003
    47  O    0.000000  -0.000001   0.000000   0.000024   8.189785   0.265151
    48  H    0.000000   0.000000   0.000000   0.000003   0.265151   0.275450
    49  H    0.000000   0.000000   0.000000   0.000000   0.245044  -0.014835
              49
     1  C    0.000000
     2  C   -0.000001
     3  C   -0.000003
     4  C   -0.000129
     5  N    0.000000
     6  C    0.000002
     7  N    0.000080
     8  C    0.000000
     9  C   -0.000002
    10  C    0.000023
    11  C    0.000731
    12  N    0.000000
    13  C    0.000003
    14  N   -0.000206
    15  C    0.000000
    16  C    0.000000
    17  C    0.000000
    18  C    0.000002
    19  N    0.000000
    20  C    0.000001
    21  N    0.000069
    22  Zn  -0.004809
    23  H    0.000000
    24  H    0.000000
    25  H    0.000000
    26  H    0.000000
    27  H    0.000000
    28  H    0.000453
    29  H    0.000000
    30  H    0.000000
    31  H    0.000000
    32  H    0.000000
    33  H    0.000000
    34  H    0.000000
    35  H    0.000000
    36  H    0.001014
    37  H    0.000000
    38  H    0.000000
    39  H    0.000000
    40  H    0.000000
    41  H    0.000000
    42  H    0.000000
    43  H    0.000000
    44  H    0.000000
    45  H    0.000000
    46  H    0.000000
    47  O    0.245044
    48  H   -0.014835
    49  H    0.290518
 Mulliken charges:
               1
     1  C   -0.598074
     2  C   -0.452337
     3  C    0.400857
     4  C   -0.335281
     5  N   -0.391938
     6  C   -0.077383
     7  N   -0.320460
     8  C   -0.597530
     9  C   -0.451533
    10  C    0.405353
    11  C   -0.333333
    12  N   -0.392446
    13  C   -0.089768
    14  N   -0.327707
    15  C   -0.606981
    16  C   -0.419847
    17  C    0.330824
    18  C   -0.333738
    19  N   -0.375620
    20  C   -0.104326
    21  N   -0.343568
    22  Zn   1.133342
    23  H    0.252076
    24  H    0.205309
    25  H    0.196847
    26  H    0.229035
    27  H    0.234078
    28  H    0.252474
    29  H    0.366354
    30  H    0.279244
    31  H    0.206578
    32  H    0.251354
    33  H    0.197494
    34  H    0.230269
    35  H    0.231367
    36  H    0.243705
    37  H    0.367041
    38  H    0.293975
    39  H    0.196593
    40  H    0.194151
    41  H    0.253045
    42  H    0.241812
    43  H    0.244072
    44  H    0.297295
    45  H    0.371344
    46  H    0.284664
    47  O   -0.798522
    48  H    0.477798
    49  H    0.482044
 Sum of Mulliken charges =   2.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C    0.056158
     2  C    0.010777
     3  C    0.400857
     4  C   -0.082808
     5  N   -0.025584
     6  C    0.201861
     7  N   -0.320460
     8  C    0.057896
     9  C    0.010103
    10  C    0.405353
    11  C   -0.089628
    12  N   -0.025405
    13  C    0.204207
    14  N   -0.327707
    15  C    0.036808
    16  C    0.066037
    17  C    0.330824
    18  C   -0.036443
    19  N   -0.004276
    20  C    0.180338
    21  N   -0.343568
    22  Zn   1.133342
    47  O    0.161320
 Electronic spatial extent (au):  <R**2>=           9895.0123
 Charge=              2.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              2.1337    Y=             -0.8884    Z=             -3.2716  Tot=              4.0057
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -40.9543   YY=            -72.6558   ZZ=            -83.6129
   XY=             -0.2978   XZ=              3.4413   YZ=              3.7808
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             24.7867   YY=             -6.9148   ZZ=            -17.8719
   XY=             -0.2978   XZ=              3.4413   YZ=              3.7808
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            207.8445  YYY=             96.1178  ZZZ=           -168.6915  XYY=           -109.5294
  XXY=            -74.0676  XXZ=            -12.4735  XZZ=              8.8698  YZZ=            -60.6393
  YYZ=             59.9550  XYZ=             25.3482
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -4251.2366 YYYY=          -3535.3669 ZZZZ=          -1267.6977 XXXY=           -105.3235
 XXXZ=            -45.9360 YYYX=             11.0901 YYYZ=             49.1859 ZZZX=            103.2217
 ZZZY=             83.7527 XXYY=          -1370.5329 XXZZ=          -1049.8613 YYZZ=           -937.2736
 XXYZ=             10.0274 YYXZ=           -139.9421 ZZXY=             11.5190
 N-N= 2.038140513227D+03 E-N=-6.573456263334D+03  KE= 1.099748511214D+03
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12919 LenP2D=   50438.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000000656   -0.001112767    0.000234748
      3        6          -0.002312312   -0.001784061    0.002887844
      4        6          -0.000169808   -0.000997178    0.003390842
      5        7          -0.001539776    0.003854008   -0.008152976
      6        6           0.000223181   -0.001350651    0.001876010
      7        7          -0.002489157    0.003951778   -0.009776858
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.001070006    0.001030974   -0.000901505
     10        6          -0.001964999    0.003552073    0.001970715
     11        6           0.001887392    0.001804815   -0.001543170
     12        7          -0.002655296   -0.007774267   -0.003681986
     13        6           0.002049434    0.003361353    0.001121272
     14        7          -0.002710925   -0.006850363   -0.007043071
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000139771    0.000171878    0.000907480
     17        6           0.001226323   -0.000229078   -0.000672135
     18        6          -0.001428339    0.000813302    0.003373057
     19        7          -0.005873124    0.000543939   -0.000622332
     20        6           0.006465047   -0.001498521   -0.002455994
     21        7          -0.008626566   -0.000302759   -0.003528292
     22       30           0.034357942    0.006270378    0.035386093
     23        1           0.000892937    0.000243086   -0.000441728
     24        1          -0.000771431    0.001702919   -0.000136218
     25        1          -0.000690425   -0.000058773   -0.000327736
     26        1          -0.000833713   -0.001037519    0.000288061
     27        1          -0.000002863    0.000678322   -0.000591520
     28        1           0.001366935   -0.000673154    0.003253717
     29        1           0.000202870   -0.000803548    0.001434600
     30        1          -0.000038491    0.000131324   -0.000332579
     31        1          -0.000357278    0.000109372    0.000517569
     32        1           0.000608683   -0.000383354   -0.000707187
     33        1          -0.000480680    0.000221937    0.000049947
     34        1          -0.000382625    0.000461535    0.000181523
     35        1           0.000132015   -0.000657263   -0.000074303
     36        1          -0.001282770    0.001336048    0.005179975
     37        1           0.000541298    0.001240335    0.000962217
     38        1           0.000019295   -0.000187229    0.000110895
     39        1           0.000306900    0.000434527    0.000277182
     40        1           0.000208675   -0.000353824    0.000497064
     41        1          -0.000454866   -0.000036105   -0.000393676
     42        1          -0.000170357    0.000238136   -0.000392725
     43        1          -0.000228484   -0.000350460   -0.000290391
     44        1           0.000722710    0.000188760    0.000433152
     45        1           0.001236774   -0.000231111   -0.000558972
     46        1           0.001178869   -0.000068490   -0.000206465
     47        8          -0.077379238    0.019344920    0.007912625
     48        1          -0.004805512   -0.000677216   -0.007782191
     49        1           0.063233388   -0.022168679   -0.023741709
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.077379238 RMS     0.010020247

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.070265646 RMS     0.004955945
 Search for a local minimum.
 Step number   1 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- first step.
 ITU=  0
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00719   0.00757
     Eigenvalues ---    0.00816   0.00931   0.01077   0.01204   0.01373
     Eigenvalues ---    0.01438   0.01444   0.01587   0.01684   0.01699
     Eigenvalues ---    0.01839   0.01863   0.01868   0.01906   0.01930
     Eigenvalues ---    0.01938   0.02010   0.02125   0.02135   0.02159
     Eigenvalues ---    0.02276   0.02283   0.02287   0.03221   0.03436
     Eigenvalues ---    0.03904   0.04031   0.04112   0.04739   0.04875
     Eigenvalues ---    0.05315   0.05346   0.05371   0.05382   0.05402
     Eigenvalues ---    0.05491   0.05514   0.05530   0.05550   0.06755
     Eigenvalues ---    0.09280   0.09319   0.09334   0.10579   0.11174
     Eigenvalues ---    0.11559   0.11685   0.12790   0.12816   0.12831
     Eigenvalues ---    0.14412   0.15951   0.15990   0.15993   0.15995
     Eigenvalues ---    0.15995   0.15998   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.17555   0.19879   0.20712   0.22158
     Eigenvalues ---    0.22711   0.22735   0.22783   0.22941   0.23311
     Eigenvalues ---    0.23555   0.23700   0.23874   0.24731   0.24863
     Eigenvalues ---    0.24963   0.27343   0.27426   0.28007   0.31819
     Eigenvalues ---    0.31975   0.32103   0.33709   0.33716   0.33759
     Eigenvalues ---    0.33782   0.33843   0.33906   0.34021   0.34023
     Eigenvalues ---    0.34088   0.34097   0.34108   0.34205   0.34237
     Eigenvalues ---    0.34254   0.34390   0.35697   0.35994   0.35996
     Eigenvalues ---    0.36195   0.36316   0.36339   0.36358   0.39349
     Eigenvalues ---    0.39818   0.40177   0.42775   0.42803   0.43016
     Eigenvalues ---    0.45256   0.45414   0.45424   0.45571   0.45583
     Eigenvalues ---    0.45612   0.49452   0.49584   0.49722   0.53006
     Eigenvalues ---    0.54231   0.54400   0.549701000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-2.34668416D-02 EMin= 2.30000000D-03
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.05801684 RMS(Int)=  0.00151872
 Iteration  2 RMS(Cart)=  0.00201935 RMS(Int)=  0.00017346
 Iteration  3 RMS(Cart)=  0.00001122 RMS(Int)=  0.00017319
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00017319
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39523  -0.00080   0.00000   0.00000   0.00000  -6.39523
    Y1       -5.00424   0.00117   0.00000   0.00000   0.00000  -5.00424
    Z1        5.81251  -0.00151   0.00000   0.00000   0.00000   5.81251
    X8       -3.86641  -0.00086   0.00000   0.00000   0.00000  -3.86641
    Y8        7.95290   0.00112   0.00000   0.00000   0.00000   7.95290
    Z8        5.10348  -0.00096   0.00000   0.00000   0.00000   5.10348
   X15        9.87685  -0.00005   0.00000   0.00000   0.00000   9.87685
   Y15        0.52825  -0.00019   0.00000   0.00000   0.00000   0.52825
   Z15        4.60240   0.00036   0.00000   0.00000   0.00000   4.60240
    R1        2.93520   0.00073   0.00000   0.00169   0.00186   2.93706
    R2        2.07183  -0.00100   0.00000  -0.00273  -0.00269   2.06914
    R3        2.06677   0.00179   0.00000   0.00488   0.00473   2.07151
    R4        2.07596  -0.00069   0.00000  -0.00189  -0.00188   2.07408
    R5        2.83628   0.00102   0.00000   0.00284   0.00279   2.83907
    R6        2.06903   0.00041   0.00000   0.00112   0.00112   2.07016
    R7        2.07738  -0.00082   0.00000  -0.00226  -0.00226   2.07512
    R8        2.61666   0.00058   0.00000   0.00192   0.00182   2.61848
    R9        2.65399  -0.00326   0.00000  -0.00792  -0.00787   2.64612
   R10        2.65914   0.00378   0.00000   0.00927   0.00919   2.66833
   R11        2.04559  -0.00345   0.00000  -0.00906  -0.00906   2.03653
   R12        2.58824  -0.00219   0.00000  -0.00511  -0.00507   2.58318
   R13        1.91304   0.00165   0.00000   0.00345   0.00345   1.91649
   R14        2.53984  -0.00083   0.00000  -0.00120  -0.00122   2.53863
   R15        2.03555  -0.00011   0.00000  -0.00029  -0.00029   2.03526
   R16        3.94638  -0.00297   0.00000  -0.02049  -0.02059   3.92579
   R17        2.93407   0.00089   0.00000   0.00286   0.00290   2.93698
   R18        2.07168   0.00011   0.00000   0.00029   0.00012   2.07179
   R19        2.07148  -0.00092   0.00000  -0.00254  -0.00244   2.06904
   R20        2.07489  -0.00033   0.00000  -0.00092  -0.00086   2.07402
   R21        2.83680   0.00029   0.00000   0.00242   0.00232   2.83912
   R22        2.06986   0.00015   0.00000   0.00042   0.00042   2.07028
   R23        2.07699  -0.00059   0.00000  -0.00162  -0.00162   2.07537
   R24        2.61656  -0.00036   0.00000   0.00011  -0.00006   2.61650
   R25        2.65338  -0.00186   0.00000  -0.00469  -0.00465   2.64874
   R26        2.65675   0.00462   0.00000   0.01150   0.01140   2.66815
   R27        2.04088  -0.00119   0.00000  -0.00311  -0.00311   2.03777
   R28        2.58794  -0.00221   0.00000  -0.00440  -0.00437   2.58357
   R29        1.91318   0.00162   0.00000   0.00338   0.00338   1.91657
   R30        2.53812   0.00086   0.00000   0.00192   0.00189   2.54001
   R31        2.03590   0.00002   0.00000   0.00005   0.00005   2.03595
   R32        3.94348  -0.00388   0.00000  -0.02397  -0.02413   3.91935
   R33        2.92092   0.00003   0.00000  -0.00024  -0.00026   2.92066
   R34        2.07291   0.00023   0.00000   0.00064   0.00062   2.07354
   R35        2.07294   0.00029   0.00000   0.00078   0.00083   2.07378
   R36        2.06931  -0.00060   0.00000  -0.00165  -0.00168   2.06763
   R37        2.84304   0.00008   0.00000   0.00041   0.00044   2.84348
   R38        2.07812  -0.00032   0.00000  -0.00087  -0.00087   2.07724
   R39        2.07824  -0.00031   0.00000  -0.00085  -0.00085   2.07739
   R40        2.61368   0.00062   0.00000   0.00183   0.00188   2.61557
   R41        2.65250   0.00025   0.00000  -0.00057  -0.00058   2.65191
   R42        2.65707   0.00280   0.00000   0.00724   0.00728   2.66435
   R43        2.03525   0.00003   0.00000   0.00007   0.00007   2.03532
   R44        2.59435  -0.00405   0.00000  -0.00853  -0.00856   2.58580
   R45        1.91486   0.00137   0.00000   0.00288   0.00288   1.91774
   R46        2.53274   0.00511   0.00000   0.00896   0.00895   2.54169
   R47        2.03778   0.00007   0.00000   0.00018   0.00018   2.03796
   R48        3.95513  -0.00534   0.00000  -0.03815  -0.03811   3.91702
   R49        3.61811   0.03046   0.00000   0.15307   0.15307   3.77118
   R50        1.83648   0.00639   0.00000   0.01155   0.01155   1.84802
   R51        2.04090  -0.07027   0.00000  -0.18326  -0.18326   1.85764
    A1        1.92231  -0.00062   0.00000  -0.00429  -0.00437   1.91794
    A2        1.93508   0.00079   0.00000   0.00492   0.00494   1.94002
    A3        1.94909   0.00038   0.00000   0.00232   0.00225   1.95134
    A4        1.88812  -0.00017   0.00000  -0.00142  -0.00135   1.88677
    A5        1.87765  -0.00007   0.00000  -0.00154  -0.00158   1.87607
    A6        1.88953  -0.00034   0.00000  -0.00023  -0.00016   1.88938
    A7        1.95477  -0.00045   0.00000  -0.00066  -0.00087   1.95390
    A8        1.91177  -0.00011   0.00000   0.00199   0.00196   1.91373
    A9        1.91538   0.00033   0.00000  -0.00181  -0.00169   1.91369
   A10        1.88245   0.00103   0.00000   0.01007   0.01012   1.89256
   A11        1.93275  -0.00036   0.00000  -0.00526  -0.00521   1.92754
   A12        1.86415  -0.00042   0.00000  -0.00424  -0.00424   1.85990
   A13        2.28910   0.00372   0.00000   0.01557   0.01546   2.30456
   A14        2.15527  -0.00034   0.00000  -0.00202  -0.00192   2.15334
   A15        1.83530  -0.00337   0.00000  -0.01330  -0.01329   1.82201
   A16        1.90900   0.00241   0.00000   0.01124   0.01121   1.92020
   A17        2.23143  -0.00215   0.00000  -0.01090  -0.01088   2.22055
   A18        2.14256  -0.00025   0.00000  -0.00043  -0.00042   2.14214
   A19        1.90030   0.00381   0.00000   0.01253   0.01252   1.91282
   A20        2.18869  -0.00201   0.00000  -0.00685  -0.00684   2.18185
   A21        2.19412  -0.00180   0.00000  -0.00569  -0.00569   2.18843
   A22        1.91479   0.00056   0.00000   0.00142   0.00135   1.91614
   A23        2.16234   0.00006   0.00000   0.00107   0.00109   2.16343
   A24        2.20581  -0.00063   0.00000  -0.00268  -0.00266   2.20315
   A25        1.86521  -0.00340   0.00000  -0.01168  -0.01164   1.85357
   A26        2.08466   0.00859   0.00000   0.03388   0.03362   2.11829
   A27        2.31875  -0.00528   0.00000  -0.02300  -0.02280   2.29594
   A28        1.93328   0.00089   0.00000   0.00577   0.00585   1.93913
   A29        1.92502  -0.00089   0.00000  -0.00619  -0.00625   1.91876
   A30        1.94900   0.00029   0.00000   0.00203   0.00196   1.95096
   A31        1.88833  -0.00014   0.00000  -0.00156  -0.00150   1.88684
   A32        1.88658  -0.00020   0.00000   0.00138   0.00144   1.88802
   A33        1.87959   0.00002   0.00000  -0.00160  -0.00170   1.87789
   A34        1.95609  -0.00119   0.00000   0.00041   0.00014   1.95623
   A35        1.91112  -0.00003   0.00000  -0.00058  -0.00062   1.91050
   A36        1.91584   0.00065   0.00000   0.00010   0.00029   1.91613
   A37        1.89025   0.00089   0.00000   0.00505   0.00512   1.89537
   A38        1.92865  -0.00004   0.00000  -0.00390  -0.00383   1.92482
   A39        1.85912  -0.00024   0.00000  -0.00107  -0.00109   1.85803
   A40        2.29997   0.00120   0.00000   0.00591   0.00562   2.30559
   A41        2.14717   0.00116   0.00000   0.00484   0.00503   2.15220
   A42        1.83334  -0.00240   0.00000  -0.01141  -0.01135   1.82199
   A43        1.91064   0.00147   0.00000   0.00866   0.00858   1.91922
   A44        2.24997  -0.00439   0.00000  -0.02359  -0.02386   2.22611
   A45        2.12072   0.00304   0.00000   0.01703   0.01679   2.13751
   A46        1.90109   0.00381   0.00000   0.01327   0.01323   1.91431
   A47        2.18855  -0.00203   0.00000  -0.00725  -0.00725   2.18130
   A48        2.19327  -0.00176   0.00000  -0.00581  -0.00580   2.18746
   A49        1.91460  -0.00047   0.00000  -0.00197  -0.00206   1.91253
   A50        2.16615   0.00036   0.00000   0.00161   0.00166   2.16781
   A51        2.20212   0.00012   0.00000   0.00033   0.00038   2.20250
   A52        1.86494  -0.00241   0.00000  -0.00833  -0.00825   1.85669
   A53        2.12916   0.00548   0.00000   0.01999   0.01944   2.14859
   A54        2.28637  -0.00316   0.00000  -0.01310  -0.01283   2.27354
   A55        1.94392   0.00028   0.00000   0.00219   0.00220   1.94612
   A56        1.94267   0.00033   0.00000   0.00246   0.00243   1.94510
   A57        1.92037  -0.00024   0.00000  -0.00261  -0.00259   1.91778
   A58        1.89654   0.00007   0.00000   0.00277   0.00273   1.89926
   A59        1.87881  -0.00023   0.00000  -0.00253  -0.00250   1.87631
   A60        1.87922  -0.00025   0.00000  -0.00255  -0.00256   1.87667
   A61        1.95429   0.00129   0.00000   0.00670   0.00679   1.96108
   A62        1.90911   0.00001   0.00000   0.00061   0.00062   1.90973
   A63        1.90936  -0.00019   0.00000   0.00093   0.00088   1.91024
   A64        1.91471  -0.00061   0.00000  -0.00353  -0.00357   1.91114
   A65        1.91618  -0.00064   0.00000  -0.00380  -0.00383   1.91235
   A66        1.85766   0.00008   0.00000  -0.00131  -0.00131   1.85635
   A67        2.28160   0.00035   0.00000   0.00321   0.00330   2.28490
   A68        2.17618  -0.00100   0.00000  -0.00441  -0.00450   2.17168
   A69        1.82541   0.00066   0.00000   0.00120   0.00120   1.82661
   A70        1.92095  -0.00151   0.00000  -0.00478  -0.00480   1.91615
   A71        2.23693  -0.00011   0.00000  -0.00232  -0.00231   2.23462
   A72        2.12528   0.00162   0.00000   0.00709   0.00710   2.13237
   A73        1.90372   0.00205   0.00000   0.00589   0.00590   1.90963
   A74        2.19236  -0.00107   0.00000  -0.00317  -0.00318   2.18918
   A75        2.18710  -0.00098   0.00000  -0.00271  -0.00272   2.18438
   A76        1.91568  -0.00091   0.00000  -0.00351  -0.00349   1.91219
   A77        2.16702  -0.00076   0.00000  -0.00486  -0.00487   2.16215
   A78        2.20049   0.00167   0.00000   0.00836   0.00835   2.20884
   A79        1.85901  -0.00028   0.00000   0.00120   0.00118   1.86020
   A80        2.05464  -0.00125   0.00000  -0.00362  -0.00349   2.05114
   A81        2.36697   0.00155   0.00000   0.00250   0.00239   2.36935
   A82        1.87549  -0.00175   0.00000   0.00453   0.00366   1.87915
   A83        1.78300   0.00334   0.00000   0.01862   0.01865   1.80165
   A84        1.86664   0.00033   0.00000  -0.00092  -0.00082   1.86582
   A85        1.76333   0.00331   0.00000   0.02657   0.02649   1.78982
   A86        1.85686   0.00014   0.00000  -0.00772  -0.00744   1.84942
   A87        2.28854  -0.00519   0.00000  -0.03459  -0.03468   2.25387
   A88        2.25524   0.00176   0.00000   0.01411   0.01302   2.26826
   A89        2.00578   0.01081   0.00000   0.06349   0.06239   2.06818
   A90        1.97319  -0.01085   0.00000  -0.05432  -0.05545   1.91774
    D1        3.11067   0.00055   0.00000   0.00836   0.00839   3.11906
    D2        1.02287  -0.00038   0.00000  -0.00516  -0.00507   1.01780
    D3       -1.01843   0.00000   0.00000  -0.00015  -0.00009  -1.01852
    D4        1.02143   0.00066   0.00000   0.00977   0.00976   1.03118
    D5       -1.06637  -0.00027   0.00000  -0.00376  -0.00370  -1.07007
    D6       -3.10767   0.00011   0.00000   0.00126   0.00127  -3.10640
    D7       -1.08738   0.00029   0.00000   0.00508   0.00497  -1.08241
    D8        3.10801  -0.00063   0.00000  -0.00844  -0.00849   3.09952
    D9        1.06670  -0.00025   0.00000  -0.00343  -0.00351   1.06319
   D10       -1.80692  -0.00012   0.00000  -0.01174  -0.01160  -1.81853
   D11        1.23059  -0.00026   0.00000  -0.00883  -0.00875   1.22185
   D12        0.29798   0.00014   0.00000  -0.00303  -0.00297   0.29501
   D13       -2.94769   0.00000   0.00000  -0.00011  -0.00012  -2.94781
   D14        2.33199   0.00004   0.00000  -0.00513  -0.00507   2.32693
   D15       -0.91368  -0.00010   0.00000  -0.00221  -0.00221  -0.91589
   D16        3.03554   0.00005   0.00000   0.01037   0.01021   3.04575
   D17       -0.12740   0.00039   0.00000   0.00584   0.00587  -0.12153
   D18       -0.01617   0.00010   0.00000   0.00765   0.00755  -0.00862
   D19        3.10408   0.00044   0.00000   0.00312   0.00321   3.10729
   D20       -3.05221  -0.00019   0.00000  -0.00495  -0.00478  -3.05699
   D21        0.10184  -0.00014   0.00000  -0.00400  -0.00392   0.09792
   D22        0.00825   0.00005   0.00000  -0.00128  -0.00121   0.00704
   D23       -3.12088   0.00009   0.00000  -0.00033  -0.00035  -3.12123
   D24        0.01836  -0.00022   0.00000  -0.01135  -0.01123   0.00713
   D25       -2.96356   0.00098   0.00000  -0.00397  -0.00368  -2.96724
   D26       -3.10319  -0.00051   0.00000  -0.00694  -0.00696  -3.11015
   D27        0.19807   0.00069   0.00000   0.00044   0.00059   0.19866
   D28        0.00304  -0.00019   0.00000  -0.00591  -0.00593  -0.00288
   D29       -3.11624   0.00018   0.00000   0.00261   0.00252  -3.11372
   D30        3.13212  -0.00023   0.00000  -0.00687  -0.00680   3.12532
   D31        0.01284   0.00013   0.00000   0.00165   0.00164   0.01449
   D32       -0.01294   0.00027   0.00000   0.01058   0.01042  -0.00252
   D33        2.93864   0.00071   0.00000   0.00955   0.00939   2.94803
   D34        3.10564  -0.00009   0.00000   0.00185   0.00180   3.10745
   D35       -0.22596   0.00034   0.00000   0.00082   0.00077  -0.22519
   D36        1.63405  -0.00328   0.00000  -0.05452  -0.05472   1.57933
   D37       -2.80189   0.00109   0.00000  -0.01681  -0.01691  -2.81880
   D38       -0.35382  -0.00276   0.00000  -0.04734  -0.04750  -0.40132
   D39       -1.29847  -0.00251   0.00000  -0.04857  -0.04857  -1.34704
   D40        0.54877   0.00186   0.00000  -0.01086  -0.01075   0.53802
   D41        2.99684  -0.00200   0.00000  -0.04139  -0.04135   2.95549
   D42       -1.02887  -0.00049   0.00000  -0.00708  -0.00706  -1.03593
   D43        1.06913  -0.00016   0.00000  -0.00086  -0.00094   1.06819
   D44        3.10424  -0.00009   0.00000  -0.00243  -0.00245   3.10179
   D45       -3.11897  -0.00032   0.00000  -0.00484  -0.00488  -3.12385
   D46       -1.02097   0.00001   0.00000   0.00138   0.00124  -1.01973
   D47        1.01414   0.00008   0.00000  -0.00018  -0.00027   1.01387
   D48        1.07489   0.00005   0.00000  -0.00001   0.00015   1.07504
   D49       -3.11030   0.00039   0.00000   0.00621   0.00627  -3.10403
   D50       -1.07519   0.00045   0.00000   0.00464   0.00476  -1.07042
   D51        1.76300  -0.00054   0.00000  -0.00392  -0.00411   1.75890
   D52       -1.28731   0.00025   0.00000   0.00784   0.00769  -1.27962
   D53       -0.34711  -0.00036   0.00000  -0.00683  -0.00687  -0.35398
   D54        2.88577   0.00043   0.00000   0.00492   0.00492   2.89069
   D55       -2.37735  -0.00056   0.00000  -0.00632  -0.00640  -2.38375
   D56        0.85553   0.00023   0.00000   0.00543   0.00539   0.86092
   D57       -3.04827   0.00078   0.00000   0.00270   0.00275  -3.04552
   D58        0.15897  -0.00169   0.00000  -0.03533  -0.03497   0.12400
   D59        0.01410   0.00020   0.00000  -0.00700  -0.00692   0.00718
   D60       -3.06184  -0.00226   0.00000  -0.04503  -0.04464  -3.10648
   D61        3.06591  -0.00082   0.00000  -0.00873  -0.00870   3.05720
   D62       -0.10004  -0.00018   0.00000   0.00044   0.00045  -0.09959
   D63       -0.00524  -0.00033   0.00000  -0.00025  -0.00025  -0.00549
   D64        3.11200   0.00031   0.00000   0.00892   0.00890   3.12090
   D65       -0.01799   0.00000   0.00000   0.01180   0.01164  -0.00635
   D66        3.05258  -0.00131   0.00000  -0.00777  -0.00827   3.04431
   D67        3.06370   0.00192   0.00000   0.04473   0.04530   3.10900
   D68       -0.14892   0.00061   0.00000   0.02516   0.02540  -0.12353
   D69       -0.00594   0.00033   0.00000   0.00777   0.00768   0.00174
   D70        3.10993   0.00053   0.00000   0.00688   0.00694   3.11687
   D71       -3.12309  -0.00031   0.00000  -0.00141  -0.00149  -3.12458
   D72       -0.00722  -0.00011   0.00000  -0.00230  -0.00223  -0.00945
   D73        0.01448  -0.00023   0.00000  -0.01200  -0.01174   0.00274
   D74       -3.04727   0.00075   0.00000   0.00810   0.00827  -3.03900
   D75       -3.10073  -0.00044   0.00000  -0.01111  -0.01101  -3.11173
   D76        0.12070   0.00055   0.00000   0.00899   0.00901   0.12971
   D77       -1.18104   0.00439   0.00000   0.07856   0.07885  -1.10220
   D78       -3.04215   0.00000   0.00000   0.04666   0.04668  -2.99547
   D79        0.81338   0.00402   0.00000   0.07592   0.07605   0.88943
   D80        1.87043   0.00291   0.00000   0.05451   0.05454   1.92497
   D81        0.00933  -0.00149   0.00000   0.02260   0.02237   0.03170
   D82       -2.41833   0.00254   0.00000   0.05187   0.05174  -2.36659
   D83       -1.05774  -0.00020   0.00000  -0.00315  -0.00311  -1.06085
   D84        3.09912  -0.00029   0.00000  -0.00355  -0.00354   3.09558
   D85        1.07062  -0.00028   0.00000  -0.00285  -0.00282   1.06780
   D86        1.06172   0.00033   0.00000   0.00363   0.00364   1.06535
   D87       -1.06460   0.00023   0.00000   0.00323   0.00320  -1.06140
   D88       -3.09310   0.00024   0.00000   0.00393   0.00393  -3.08918
   D89       -3.13974   0.00007   0.00000   0.00031   0.00030  -3.13944
   D90        1.01713  -0.00002   0.00000  -0.00009  -0.00013   1.01699
   D91       -1.01138  -0.00002   0.00000   0.00061   0.00059  -1.01079
   D92        0.03260  -0.00014   0.00000   0.00068   0.00064   0.03323
   D93       -3.10652  -0.00028   0.00000   0.00001  -0.00004  -3.10656
   D94        2.15570   0.00032   0.00000   0.00348   0.00348   2.15918
   D95       -0.98341   0.00018   0.00000   0.00282   0.00280  -0.98061
   D96       -2.09186  -0.00032   0.00000  -0.00236  -0.00237  -2.09422
   D97        1.05221  -0.00045   0.00000  -0.00303  -0.00304   1.04917
   D98       -3.13790  -0.00031   0.00000  -0.00044  -0.00049  -3.13839
   D99        0.01065   0.00005   0.00000   0.00150   0.00149   0.01214
   D100       0.00159  -0.00020   0.00000   0.00011   0.00008   0.00167
   D101      -3.13305   0.00016   0.00000   0.00206   0.00206  -3.13099
   D102       3.13849   0.00028   0.00000   0.00029   0.00033   3.13882
   D103      -0.00168   0.00006   0.00000  -0.00066  -0.00065  -0.00233
   D104      -0.00117   0.00018   0.00000  -0.00023  -0.00020  -0.00137
   D105      -3.14134  -0.00004   0.00000  -0.00119  -0.00118   3.14067
   D106      -0.00144   0.00015   0.00000   0.00004   0.00006  -0.00138
   D107       3.07509   0.00047   0.00000   0.00114   0.00119   3.07628
   D108       3.13372  -0.00019   0.00000  -0.00180  -0.00182   3.13190
   D109      -0.07294   0.00013   0.00000  -0.00070  -0.00069  -0.07363
   D110       0.00032  -0.00010   0.00000   0.00026   0.00024   0.00056
   D111      -3.14001  -0.00023   0.00000  -0.00156  -0.00158   3.14159
   D112       3.14049   0.00012   0.00000   0.00121   0.00122  -3.14147
   D113       0.00016  -0.00001   0.00000  -0.00061  -0.00060  -0.00045
   D114       0.00067  -0.00003   0.00000  -0.00018  -0.00018   0.00049
   D115      -3.05854  -0.00025   0.00000  -0.00121  -0.00127  -3.05981
   D116       3.14097   0.00010   0.00000   0.00168   0.00169  -3.14052
   D117       0.08176  -0.00012   0.00000   0.00064   0.00061   0.08237
   D118      -1.00429  -0.00046   0.00000  -0.00871  -0.00875  -1.01304
   D119       0.92906  -0.00035   0.00000   0.00960   0.00956   0.93861
   D120       3.08444  -0.00045   0.00000   0.00076   0.00066   3.08509
   D121       2.04806  -0.00016   0.00000  -0.00738  -0.00738   2.04068
   D122      -2.30178  -0.00005   0.00000   0.01092   0.01092  -2.29085
   D123      -0.14640  -0.00016   0.00000   0.00209   0.00202  -0.14438
   D124      -1.55201  -0.00234   0.00000  -0.02285  -0.02332  -1.57533
   D125       1.23148   0.00189   0.00000   0.05030   0.04998   1.28146
   D126       2.73072  -0.00055   0.00000  -0.02397  -0.02365   2.70707
   D127      -0.76897   0.00368   0.00000   0.04918   0.04965  -0.71932
   D128       0.61124  -0.00143   0.00000  -0.02660  -0.02668   0.58456
   D129      -2.88846   0.00280   0.00000   0.04656   0.04663  -2.84183
         Item               Value     Threshold  Converged?
 Maximum Force            0.070266     0.000450     NO 
 RMS     Force            0.005035     0.000300     NO 
 Maximum Displacement     0.494314     0.001800     NO 
 RMS     Displacement     0.057570     0.001200     NO 
 Predicted change in Energy=-1.319115D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384208   -2.648130    3.075850
      2          6           0       -2.766652   -3.449799    1.896202
      3          6           0       -1.535569   -2.784921    1.348941
      4          6           0       -1.313830   -2.046309    0.197733
      5          7           0       -0.323023   -2.715705    2.045856
      6          6           0        0.570037   -1.960549    1.338215
      7          7           0        0.000417   -1.530028    0.200294
      8          6           0       -2.046017    4.208496    2.700645
      9          6           0       -2.030501    4.330772    1.151359
     10          6           0       -0.983258    3.453625    0.525988
     11          6           0       -1.057980    2.221236   -0.100698
     12          7           0        0.389177    3.732343    0.583988
     13          6           0        1.092158    2.703489    0.021475
     14          7           0        0.239640    1.757160   -0.407856
     15          6           0        5.226603    0.279537    2.435484
     16          6           0        5.762959   -0.092588    1.034568
     17          6           0        4.664189   -0.208411    0.013085
     18          6           0        3.299455   -0.005404    0.122731
     19          7           0        4.862325   -0.573369   -1.327395
     20          6           0        3.658689   -0.585477   -1.978150
     21          7           0        2.680049   -0.243260   -1.121299
     22         30           0        0.612251   -0.122959   -1.200268
     23          1           0       -4.289901   -3.149177    3.433018
     24          1           0       -3.656743   -1.633014    2.764551
     25          1           0       -2.692144   -2.573332    3.924425
     26          1           0       -3.500395   -3.539488    1.087715
     27          1           0       -2.536486   -4.471961    2.224903
     28          1           0       -2.002085   -1.884123   -0.615537
     29          1           0       -0.135577   -3.168461    2.933778
     30          1           0        1.584122   -1.777436    1.651366
     31          1           0       -2.243670    3.176404    3.013202
     32          1           0       -2.831824    4.846757    3.117674
     33          1           0       -1.092623    4.523727    3.143626
     34          1           0       -3.009859    4.044119    0.752728
     35          1           0       -1.871601    5.378414    0.862698
     36          1           0       -1.947001    1.669738   -0.362065
     37          1           0        0.795069    4.576840    0.972167
     38          1           0        2.164865    2.685497   -0.077117
     39          1           0        4.712652    1.248941    2.424962
     40          1           0        4.535718   -0.483324    2.816271
     41          1           0        6.057048    0.354997    3.143876
     42          1           0        6.310711   -1.043782    1.093742
     43          1           0        6.490688    0.664044    0.708387
     44          1           0        2.741205    0.296071    0.993072
     45          1           0        5.757699   -0.794750   -1.750674
     46          1           0        3.541415   -0.834876   -3.020782
     47          8           0       -0.600895   -0.305467   -2.774270
     48          1           0       -0.514245   -0.863447   -3.572705
     49          1           0       -1.523083    0.025994   -2.696596
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554226   0.000000
     3  C    2.533455   1.502372   0.000000
     4  C    3.596138   2.639180   1.385638   0.000000
     5  N    3.230528   2.555897   1.400268   2.201215   0.000000
     6  C    4.373580   3.696310   2.261256   2.203862   1.366958
     7  N    4.579810   3.770715   2.292029   1.412019   2.217328
     8  C    6.996060   7.734076   7.141116   6.776670   7.165335
     9  C    7.364867   7.850733   7.135620   6.487695   7.305371
    10  C    7.035465   7.260526   6.316783   5.519629   6.388000
    11  C    6.261991   6.250425   5.233656   4.285612   5.433346
    12  N    7.820374   7.953887   6.838459   6.036741   6.649933
    13  C    7.616225   7.501198   6.228142   5.327328   5.955545
    14  N    6.683941   6.438859   5.183455   4.152877   5.132623
    15  C    9.117421   8.836905   7.503229   7.293445   6.318357
    16  C    9.714335   9.206929   7.785628   7.389064   6.703926
    17  C    8.950389   8.322867   6.845430   6.256890   5.940620
    18  C    7.770217   7.197688   5.710234   5.045129   4.915943
    19  N    9.575935   8.767367   7.279203   6.529967   6.546470
    20  C    8.910660   8.031186   6.548847   5.620893   6.048514
    21  N    7.757234   7.003839   5.507592   4.576233   5.016204
    22  Zn   6.374430   5.663300   4.265869   3.059979   4.258449
    23  H    1.094941   2.184598   3.473097   4.532150   4.224717
    24  H    1.096195   2.201591   2.798253   3.499801   3.578049
    25  H    1.097555   2.210755   2.831175   4.008208   3.026884
    26  H    2.181902   1.095479   2.120885   2.793334   3.419407
    27  H    2.183827   1.098105   2.148313   3.389408   2.831238
    28  H    4.015010   3.056916   2.210938   1.077686   3.254810
    29  H    3.293104   2.842229   2.149137   3.183307   1.014164
    30  H    5.241332   4.667545   3.292257   3.253224   2.161752
    31  H    5.935483   6.740013   6.229652   6.005681   6.272288
    32  H    7.515332   8.386244   7.940478   7.638372   8.039510
    33  H    7.529376   8.242303   7.538795   7.203652   7.362525
    34  H    7.093887   7.584557   7.011761   6.346484   7.388268
    35  H    8.462354   8.933454   8.184704   7.475280   8.325427
    36  H    5.703403   5.655197   4.789655   3.810943   5.259991
    37  H    8.607673   8.829872   7.731064   6.993805   7.455478
    38  H    8.317511   8.115153   6.756650   5.879358   6.314237
    39  H    9.009438   8.848601   7.514661   7.220645   6.420293
    40  H    8.214561   7.935434   6.656646   6.596732   5.402262
    41  H    9.907609   9.689729   8.410036   8.293122   7.165205
    42  H   10.024676   9.425039   8.041194   7.742190   6.907117
    43  H   10.681243  10.199654   8.759365   8.277516   7.722576
    44  H    7.108233   6.721880   5.282987   4.750012   4.423646
    45  H   10.502610   9.644353   8.170689   7.441049   7.421516
    46  H    9.403248   8.414645   6.976598   5.949774   6.643961
    47  O    6.889035   6.032465   4.901242   3.517330   5.396302
    48  H    7.458221   6.455346   5.381241   4.031712   5.919092
    49  H    6.628413   5.892487   4.926233   3.565862   5.607844
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.343383   0.000000
     8  C    6.837914   6.585614   0.000000
     9  C    6.810172   6.275200   1.554181   0.000000
    10  C    5.690845   5.090235   2.535433   1.502396   0.000000
    11  C    4.712562   3.909321   3.573925   2.638861   1.384594
    12  N    5.745484   5.290643   3.261461   2.556339   1.401651
    13  C    4.874389   4.375676   4.392168   3.698065   2.263755
    14  N    4.120593   3.351519   4.571220   3.769373   2.290314
    15  C    5.282574   5.965200   8.270310   8.409937   7.230724
    16  C    5.527018   5.997428   9.069468   8.962018   7.638437
    17  C    4.646293   4.851030   8.471063   8.168153   6.750350
    18  C    3.570675   3.635127   7.278507   6.947585   5.519884
    19  N    5.239608   5.185286   9.317539   8.815094   7.336385
    20  C    4.735913   4.361278   8.798692   8.144337   6.643246
    21  N    3.667485   3.253123   7.533995   6.948095   5.458968
    22  Zn   3.134073   2.077440   6.406638   5.687707   4.279902
    23  H    5.424024   5.610613   7.727013   8.140055   7.936101
    24  H    4.472962   4.467756   6.059848   6.388568   6.167056
    25  H    4.207827   4.712485   6.921582   7.469559   7.126981
    26  H    4.373124   4.132932   8.046615   8.006599   7.453532
    27  H    4.091929   4.380626   8.707308   8.882377   8.253104
    28  H    3.230912   2.191113   6.936786   6.461242   5.552714
    29  H    2.121972   3.189810   7.623885   7.937647   7.097044
    30  H    1.077015   2.162161   7.078861   7.115175   5.934805
    31  H    6.091865   5.924431   1.096345   2.201014   2.802092
    32  H    7.815277   7.562810   1.094890   2.185120   3.474888
    33  H    6.933238   6.819523   1.097527   2.210424   2.830037
    34  H    7.015304   6.359093   2.179539   1.095545   2.123018
    35  H    7.749071   7.188171   2.185676   1.098239   2.146472
    36  H    4.733436   3.787768   3.979358   3.062439   2.213525
    37  H    6.551496   6.206537   3.345905   2.841919   2.150147
    38  H    5.111985   4.746835   5.269442   4.670886   3.296124
    39  H    5.351926   5.905674   7.383399   7.522623   6.396102
    40  H    4.482574   5.339277   8.083674   8.310396   7.155701
    41  H    6.223300   6.992909   8.983628   9.229592   8.125315
    42  H    5.818553   6.391752  10.000173   9.922951   8.587840
    43  H    6.506864   6.869915   9.455557   9.287183   7.979654
    44  H    3.150465   3.387485   6.414076   6.250844   4.905093
    45  H    6.149160   6.123170  10.283224   9.764673   8.286880
    46  H    5.394171   4.837069   9.454614   8.668156   7.172411
    47  O    4.585074   3.272485   7.241472   6.240917   5.016839
    48  H    5.147468   3.865841   8.211325   7.183017   5.971296
    49  H    4.960565   3.624118   6.848138   5.796150   4.735516
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.201477   0.000000
    13  C    2.206941   1.367166   0.000000
    14  N    1.411925   2.215279   1.344117   0.000000
    15  C    7.049709   6.224997   5.366248   5.927710   0.000000
    16  C    7.291627   6.611403   5.537218   6.000767   1.545548
    17  C    6.217664   5.842191   4.608539   4.859762   2.534249
    18  C    4.898479   4.759540   3.495785   3.570802   3.023891
    19  N    6.660677   6.496275   5.174110   5.257959   3.875488
    20  C    5.800813   5.991480   4.626325   4.432118   4.763063
    21  N    4.592192   4.895050   3.537041   3.235163   4.405560
    22  Zn   3.081230   4.254019   3.116372   2.074031   5.888372
    23  H    7.195402   8.795798   8.652103   7.703324  10.164398
    24  H    5.460629   7.064799   6.991551   6.061291   9.092853
    25  H    6.469930   7.772682   7.576199   6.790963   8.547652
    26  H    6.368961   8.262084   7.823245   6.654252   9.620910
    27  H    7.238321   8.863560   8.337219   7.310283   9.104209
    28  H    4.243862   6.221067   5.570126   4.281052   8.139046
    29  H    6.253616   7.308760   6.668481   5.963979   6.394526
    30  H    5.102922   5.738018   4.793460   4.305972   4.256013
    31  H    3.466206   3.625194   4.505754   4.459229   8.033092
    32  H    4.516392   4.246920   5.438536   5.604361   9.287795
    33  H    3.978480   3.061661   4.223075   4.694874   7.645079
    34  H    2.803760   3.417473   4.377049   4.139611   9.211029
    35  H    3.399689   2.810400   4.080042   4.380083   8.880129
    36  H    1.078342   3.256852   3.232991   2.188867   7.824291
    37  H    3.183347   1.014203   2.121679   3.188034   6.344021
    38  H    3.256198   2.164720   1.077379   2.162797   4.634225
    39  H    6.373737   5.314970   4.582624   5.318927   1.097269
    40  H    6.863878   6.320501   5.461205   5.819884   1.097395
    41  H    8.039511   7.077023   6.317827   6.958671   1.094145
    42  H    8.147677   7.624682   6.513455   6.852589   2.174105
    43  H    7.749958   6.830693   5.811653   6.443330   2.174539
    44  H    4.397318   4.184178   3.075552   3.217951   2.873678
    45  H    7.633615   7.400422   6.094708   6.226105   4.354317
    46  H    6.246691   6.617436   5.270125   4.944467   5.818300
    47  O    3.706904   5.344347   4.442570   3.249745   7.838590
    48  H    4.676083   6.262232   5.312410   4.177582   8.388210
    49  H    3.431340   5.306222   4.625622   3.367857   8.482970
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.504706   0.000000
    18  C    2.628288   1.384099   0.000000
    19  N    2.573162   1.403332   2.206357   0.000000
    20  C    3.707744   2.262349   2.208899   1.368345   0.000000
    21  N    3.764943   2.285793   1.409911   2.216704   1.345006
    22  Zn   5.614731   4.230570   2.997534   4.275764   3.178020
    23  H   10.777537  10.025955   8.856616  10.632947   9.951552
    24  H    9.700338   8.879075   7.616891   9.510069   8.781008
    25  H    9.273302   8.660662   7.546283   9.415491   8.895225
    26  H    9.884011   8.883205   7.723918   9.195962   8.329357
    27  H    9.459207   8.655617   7.643786   9.086267   8.435082
    28  H    8.138080   6.902346   5.672826   7.024596   5.965530
    29  H    6.918145   6.350598   5.450355   7.061950   6.722745
    30  H    4.547729   3.825261   2.901585   4.590144   4.347181
    31  H    8.871719   8.256887   7.014625   9.132182   8.596696
    32  H   10.129499   9.559467   8.372917  10.408475   9.879441
    33  H    8.529800   8.082963   6.994940   9.023959   8.655144
    34  H    9.703304   8.804663   7.523495   9.360523   8.565068
    35  H    9.394036   8.640081   7.501524   9.250189   8.615249
    36  H    8.031181   6.883023   5.528692   7.233970   6.254717
    37  H    6.818166   6.228046   5.290601   6.953792   6.599562
    38  H    4.679731   3.824847   2.927145   4.411314   4.067519
    39  H    2.199100   2.818399   2.978385   4.174135   4.885010
    40  H    2.198467   2.819563   3.001984   4.157493   4.875047
    41  H    2.176236   3.472656   4.106279   4.720328   5.733391
    42  H    1.099229   2.139323   3.329978   2.860248   4.084089
    43  H    1.099306   2.140262   3.312871   2.885683   4.098659
    44  H    3.046929   2.216471   1.077044   3.261847   3.232192
    45  H    2.872392   2.156480   3.189934   1.014825   2.121647
    46  H    4.683174   3.295061   3.260099   2.163504   1.078441
    47  O    7.419650   5.958177   4.867790   5.657914   4.342380
    48  H    7.824607   6.332703   5.379293   5.833786   4.475852
    49  H    8.186700   6.758672   5.586275   6.558001   5.266955
                   21         22         23         24         25
    21  N    0.000000
    22  Zn   2.072800   0.000000
    23  H    8.818524   7.392998   0.000000
    24  H    7.562155   6.018668   1.773834   0.000000
    25  H    7.729749   6.571592   1.768023   1.777627   0.000000
    26  H    7.344573   5.815616   2.505217   2.543790   3.103812
    27  H    7.502748   6.368685   2.506743   3.099325   2.552919
    28  H    4.987044   3.205988   4.819260   3.771729   4.643538
    29  H    5.738310   5.188898   4.184258   3.845107   2.805636
    30  H    3.352973   3.437098   6.289682   5.359730   4.907819
    31  H    7.282253   6.065922   6.661553   5.018875   5.838743
    32  H    8.617303   7.429963   8.133904   6.541607   7.465124
    33  H    7.426090   6.585416   8.317439   6.680111   7.316854
    34  H    7.366726   5.856485   7.782415   6.057701   7.345152
    35  H    7.500465   6.378907   9.229005   7.480903   8.560241
    36  H    5.064148   3.235138   6.566108   4.858715   6.077242
    37  H    5.582931   5.180831   9.571000   7.848157   8.485366
    38  H    3.151721   3.399927   9.382349   7.785611   8.201106
    39  H    4.351334   5.642490  10.070034   8.858204   8.466945
    40  H    4.359541   5.626370   9.240060   8.272901   7.605138
    41  H    5.473002   6.981822  10.928046   9.922390   9.259196
    42  H    4.327695   6.211509  11.057932  10.123682   9.560527
    43  H    4.323415   6.230438  11.755227  10.605406  10.254165
    44  H    2.182930   3.085250   8.201190   6.913266   6.807906
    45  H    3.189386   5.218226  11.548518  10.474811  10.332954
    46  H    2.167948   3.521520  10.408508   9.269336   9.492912
    47  O    3.674340   1.995624   7.760533   6.463677   7.374892
    48  H    4.074007   2.728695   8.280115   7.115359   7.992115
    49  H    4.496707   2.611673   7.437014   6.093353   7.208406
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.758358   0.000000
    28  H    2.808244   3.879509   0.000000
    29  H    3.855854   2.822406   4.210820   0.000000
    30  H    5.410623   4.956694   4.243949   2.556735   0.000000
    31  H    7.098596   7.694455   6.231777   6.686380   6.406802
    32  H    8.654295   9.366043   7.741452   8.458563   8.095095
    33  H    8.662539   9.157030   7.484582   7.754336   7.006887
    34  H    7.606835   8.655345   6.166994   8.064725   7.470121
    35  H    9.068218   9.966322   7.412601   8.963940   7.985625
    36  H    5.625915   6.690318   3.563314   6.127969   5.329704
    37  H    9.183634   9.723652   7.217265   8.043862   6.439002
    38  H    8.497202   8.867423   6.207640   6.973259   4.821067
    39  H    9.600595   9.236815   8.009271   6.578576   4.420985
    40  H    8.769673   8.140947   7.515478   5.389320   3.426901
    41  H   10.523285   9.899134   9.170412   7.127938   5.175126
    42  H   10.123556   9.555355   8.528210   7.032398   4.815583
    43  H   10.845981  10.496105   8.965105   7.971690   5.560973
    44  H    7.326530   7.218418   5.462569   4.903590   2.464067
    45  H   10.064907   9.905584   7.917671   7.893624   5.473418
    46  H    8.589631   8.813993   6.133230   7.377172   5.152513
    47  O    5.812135   6.789544   3.019208   6.402739   5.150461
    48  H    6.147991   7.122014   3.464143   6.913088   5.703458
    49  H    5.562682   6.743867   2.865100   6.620485   5.640200
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.773956   0.000000
    33  H    1.776851   1.769136   0.000000
    34  H    2.539630   2.503776   3.101969   0.000000
    35  H    3.100315   2.507909   2.557329   1.757290   0.000000
    36  H    3.708165   4.794262   4.600553   2.830215   3.906407
    37  H    3.919308   4.222606   2.877748   3.848301   2.786688
    38  H    5.406130   6.312261   4.935940   5.414080   4.942480
    39  H    7.242345   8.387089   6.703874   8.381323   7.927522
    40  H    7.706652   9.098422   7.540288   9.038345   8.901132
    41  H    8.768086   9.959350   8.276238  10.076508   9.659294
    42  H    9.729939  11.062581   9.487283  10.624314  10.404240
    43  H    9.376200  10.498046   8.850657  10.084010   9.600883
    44  H    6.101329   7.502088   6.098868   6.868797   6.864779
    45  H   10.123561  11.371338   9.958277  10.322391  10.155978
    46  H    9.271814  10.515692   9.390893   8.997953   9.109727
    47  O    6.951040   8.138639   7.654045   6.096041   6.866493
    48  H    7.917416   9.096086   8.629326   7.001548   7.776635
    49  H    6.560955   7.665396   7.383976   5.500334   6.437270
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.213119   0.000000
    38  H    4.245045   2.560179   0.000000
    39  H    7.231568   5.341628   3.849066   0.000000
    40  H    7.534132   6.557319   4.902454   1.784704   0.000000
    41  H    8.836570   7.087222   5.563732   1.767307   1.767640
    42  H    8.813193   7.875817   5.697936   3.095564   2.536102
    43  H    8.564571   6.915174   4.839011   2.539713   3.095405
    44  H    5.069777   4.702432   2.680826   2.616271   2.674282
    45  H    8.207578   7.803560   5.274597   4.764949   4.737849
    46  H    6.592767   7.264485   4.790938   5.947287   5.931561
    47  O    3.395904   6.310422   4.885686   7.594865   7.594114
    48  H    4.333362   7.208807   5.656127   8.231321   8.152645
    49  H    2.886457   6.288391   5.247436   8.161516   8.207324
                   41         42         43         44         45
    41  H    0.000000
    42  H    2.494790   0.000000
    43  H    2.493022   1.759989   0.000000
    44  H    3.952752   3.814015   3.778236   0.000000
    45  H    5.036681   2.908358   2.951667   4.221051   0.000000
    46  H    6.763670   4.964066   4.985146   4.246223   2.554741
    47  O    8.932462   7.954679   7.959862   5.071917   6.459014
    48  H    9.475176   8.269720   8.350453   5.726147   6.531600
    49  H    9.574850   8.768090   8.730495   5.645418   7.387704
                   46         47         48         49
    46  H    0.000000
    47  O    4.183273   0.000000
    48  H    4.093141   0.977931   0.000000
    49  H    5.147361   0.983020   1.605125   0.000000
 Stoichiometry    C15H26N6OZn(2+)
 Framework group  C1[X(C15H26N6OZn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.641946   -2.825183    1.608191
      2          6           0       -3.756117   -3.589712    0.585244
      3          6           0       -2.426268   -2.920467    0.383413
      4          6           0       -1.926303   -2.141954   -0.648065
      5          7           0       -1.421787   -2.892991    1.358612
      6          6           0       -0.379941   -2.123196    0.922100
      7          7           0       -0.651324   -1.642937   -0.302801
      8          6           0       -3.231172    4.023081    1.844507
      9          6           0       -2.835283    4.203354    0.352445
     10          6           0       -1.669279    3.337072   -0.031207
     11          6           0       -1.591666    2.130189   -0.705379
     12          7           0       -0.352251    3.595886    0.372621
     13          6           0        0.464123    2.580044   -0.040585
     14          7           0       -0.259808    1.661487   -0.703026
     15          6           0        3.871544    0.014454    3.215769
     16          6           0        4.734341   -0.311508    1.975588
     17          6           0        3.919712   -0.374795    0.712055
     18          6           0        2.570485   -0.158669    0.491584
     19          7           0        4.439829   -0.691557   -0.552255
     20          6           0        3.432828   -0.663822   -1.478295
     21          7           0        2.274810   -0.341633   -0.874780
     22         30           0        0.290112   -0.192086   -1.453665
     23          1           0       -5.609177   -3.327723    1.712184
     24          1           0       -4.826515   -1.795681    1.280011
     25          1           0       -4.179233   -2.791196    2.602861
     26          1           0       -4.269123   -3.639554   -0.381408
     27          1           0       -3.616915   -4.626369    0.919609
     28          1           0       -2.393252   -1.940520   -1.598217
     29          1           0       -1.459549   -3.381187    2.246738
     30          1           0        0.526755   -1.964941    1.481403
     31          1           0       -3.502752    2.982565    2.057913
     32          1           0       -4.093329    4.655169    2.081009
     33          1           0       -2.414778    4.309238    2.519917
     34          1           0       -3.687647    3.944415   -0.285242
     35          1           0       -2.607087    5.259003    0.153296
     36          1           0       -2.390996    1.600296   -1.198437
     37          1           0       -0.051479    4.419936    0.881626
     38          1           0        1.528132    2.552095    0.126297
     39          1           0        3.378948    0.990043    3.117916
     40          1           0        3.105924   -0.753320    3.384956
     41          1           0        4.502827    0.052611    4.108618
     42          1           0        5.247812   -1.271164    2.129579
     43          1           0        5.522247    0.447518    1.868085
     44          1           0        1.816541    0.116941    1.209658
     45          1           0        5.411034   -0.908257   -0.751428
     46          1           0        3.574411   -0.872301   -2.526878
     47          8           0       -0.499913   -0.299758   -3.283086
     48          1           0       -0.221584   -0.828363   -4.057334
     49          1           0       -1.411895    0.040279   -3.420900
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2004162      0.1583385      0.1220444
 Standard basis: LANL2DZ (5D, 7F)
 There are   270 symmetry adapted cartesian basis functions of A   symmetry.
 There are   268 symmetry adapted basis functions of A   symmetry.
   268 basis functions,   693 primitive gaussians,   270 cartesian basis functions
    88 alpha electrons       88 beta electrons
       nuclear repulsion energy      2034.7230068976 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12906 LenP2D=   50353.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   268 RedAO= T EigKep=  1.48D-03  NBF=   268
 NBsUse=   268 1.00D-06 EigRej= -1.00D+00 NBFU=   268
 Initial guess from the checkpoint file:  "crystal_high_re_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999989   -0.002165    0.002033   -0.003744 Ang=  -0.55 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1056.07624122     A.U. after   11 cycles
            NFock= 11  Conv=0.60D-08     -V/T= 1.9602
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12906 LenP2D=   50353.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000251919    0.000396049   -0.000064493
      3        6          -0.000129959    0.001501959   -0.000934837
      4        6          -0.000359083   -0.000875383    0.000862155
      5        7           0.001686600    0.000619187    0.000341285
      6        6           0.002311556   -0.002066212    0.001684534
      7        7          -0.008598408    0.001487212   -0.006809981
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000170269   -0.000120961   -0.000300255
     10        6           0.000513251   -0.000967564    0.000511923
     11        6           0.000333689   -0.000000802   -0.001901597
     12        7           0.001699792   -0.000444146    0.000219038
     13        6           0.000756842    0.003158995   -0.000541935
     14        7          -0.007546502   -0.003959334   -0.003078981
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000027806    0.000065989    0.000454883
     17        6           0.000196717    0.000141325    0.000213376
     18        6           0.000367870   -0.000197440   -0.000186782
     19        7          -0.001329204    0.000074827   -0.000244236
     20        6           0.002093764   -0.000090862    0.000508770
     21        7          -0.004643605   -0.000578301   -0.003849180
     22       30           0.017365218    0.003524655    0.019763857
     23        1          -0.000056011   -0.000018995   -0.000037563
     24        1          -0.000139639    0.000016258    0.000010834
     25        1          -0.000052808   -0.000012531    0.000017147
     26        1          -0.000055693   -0.000183896    0.000269564
     27        1           0.000229669   -0.000124123   -0.000174253
     28        1          -0.000209149    0.000589448   -0.000095366
     29        1           0.000226907    0.000057597    0.000203241
     30        1           0.000041938   -0.000097605    0.000096194
     31        1          -0.000166355    0.000073232   -0.000021191
     32        1          -0.000073165    0.000082177   -0.000070001
     33        1          -0.000115463    0.000128298   -0.000006628
     34        1           0.000100285    0.000063851    0.000010264
     35        1           0.000133409   -0.000007277    0.000017188
     36        1          -0.000404651   -0.000717888    0.002317399
     37        1           0.000300948    0.000070497    0.000211239
     38        1           0.000117306    0.000082270   -0.000112187
     39        1           0.000147713    0.000049869    0.000075993
     40        1           0.000158677   -0.000034913    0.000104146
     41        1           0.000089303    0.000004518    0.000034666
     42        1           0.000039771   -0.000060899   -0.000096703
     43        1           0.000043397    0.000008785   -0.000112415
     44        1           0.000143912    0.000313426    0.000103092
     45        1           0.000217015    0.000017319    0.000089868
     46        1           0.000065450    0.000040109    0.000007099
     47        8          -0.013815687   -0.004218689   -0.004098278
     48        1           0.002587421    0.000989443   -0.000871015
     49        1           0.005112513    0.001794601   -0.004045915
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.019763857 RMS     0.002950904

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.010959525 RMS     0.001265353
 Search for a local minimum.
 Step number   2 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    1    2
 DE= -1.51D-02 DEPred=-1.32D-02 R= 1.14D+00
 TightC=F SS=  1.41D+00  RLast= 3.51D-01 DXNew= 5.0454D-01 1.0531D+00
 Trust test= 1.14D+00 RLast= 3.51D-01 DXMaxT set to 5.05D-01
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00718   0.00757
     Eigenvalues ---    0.00817   0.00931   0.01052   0.01200   0.01374
     Eigenvalues ---    0.01435   0.01442   0.01588   0.01682   0.01698
     Eigenvalues ---    0.01840   0.01863   0.01868   0.01904   0.01926
     Eigenvalues ---    0.01932   0.02011   0.02116   0.02133   0.02161
     Eigenvalues ---    0.02276   0.02283   0.02288   0.03199   0.03275
     Eigenvalues ---    0.03883   0.03998   0.04106   0.04702   0.04960
     Eigenvalues ---    0.05313   0.05335   0.05344   0.05352   0.05386
     Eigenvalues ---    0.05468   0.05539   0.05545   0.05566   0.06798
     Eigenvalues ---    0.09314   0.09335   0.09351   0.10269   0.10655
     Eigenvalues ---    0.11558   0.11655   0.12796   0.12806   0.12863
     Eigenvalues ---    0.13912   0.15360   0.15988   0.15991   0.15992
     Eigenvalues ---    0.15993   0.15998   0.15998   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16281   0.16629   0.19762   0.20669   0.22105
     Eigenvalues ---    0.22701   0.22743   0.22776   0.22971   0.23196
     Eigenvalues ---    0.23563   0.23675   0.23897   0.24728   0.24792
     Eigenvalues ---    0.24957   0.27345   0.27427   0.28007   0.31821
     Eigenvalues ---    0.31980   0.32106   0.33709   0.33716   0.33760
     Eigenvalues ---    0.33782   0.33843   0.33906   0.34021   0.34023
     Eigenvalues ---    0.34088   0.34096   0.34108   0.34205   0.34237
     Eigenvalues ---    0.34254   0.34391   0.35692   0.35994   0.36195
     Eigenvalues ---    0.36315   0.36339   0.36358   0.38972   0.39460
     Eigenvalues ---    0.40091   0.40374   0.42793   0.42882   0.43051
     Eigenvalues ---    0.45275   0.45418   0.45428   0.45570   0.45583
     Eigenvalues ---    0.45625   0.49436   0.49589   0.49791   0.53020
     Eigenvalues ---    0.54330   0.54597   0.549821000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-3.45265501D-03 EMin= 2.29999990D-03
 Quartic linear search produced a step of  0.24060.
 Iteration  1 RMS(Cart)=  0.07692671 RMS(Int)=  0.00157017
 Iteration  2 RMS(Cart)=  0.00289651 RMS(Int)=  0.00036770
 Iteration  3 RMS(Cart)=  0.00000091 RMS(Int)=  0.00036769
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39523  -0.00034   0.00000   0.00000   0.00000  -6.39523
    Y1       -5.00424   0.00018   0.00000   0.00000   0.00000  -5.00424
    Z1        5.81251  -0.00010   0.00000   0.00000   0.00000   5.81251
    X8       -3.86641  -0.00057   0.00000   0.00000   0.00000  -3.86641
    Y8        7.95290   0.00040   0.00000   0.00000   0.00000   7.95290
    Z8        5.10348  -0.00006   0.00000   0.00000   0.00000   5.10348
   X15        9.87685   0.00035   0.00000   0.00000   0.00000   9.87685
   Y15        0.52825  -0.00001   0.00000   0.00000   0.00000   0.52825
   Z15        4.60240   0.00063   0.00000   0.00000   0.00000   4.60240
    R1        2.93706  -0.00007   0.00045  -0.00111  -0.00018   2.93688
    R2        2.06914   0.00004  -0.00065   0.00061   0.00013   2.06927
    R3        2.07151   0.00005   0.00114  -0.00065   0.00005   2.07156
    R4        2.07408  -0.00002  -0.00045   0.00024  -0.00016   2.07391
    R5        2.83907  -0.00034   0.00067  -0.00197  -0.00147   2.83760
    R6        2.07016  -0.00015   0.00027  -0.00070  -0.00042   2.06973
    R7        2.07512   0.00011  -0.00054   0.00078   0.00024   2.07536
    R8        2.61848   0.00010   0.00044   0.00031   0.00047   2.61894
    R9        2.64612   0.00109  -0.00189   0.00381   0.00203   2.64815
   R10        2.66833  -0.00037   0.00221  -0.00217  -0.00017   2.66816
   R11        2.03653   0.00029  -0.00218   0.00248   0.00031   2.03684
   R12        2.58318  -0.00225  -0.00122  -0.00504  -0.00618   2.57700
   R13        1.91649   0.00019   0.00083  -0.00001   0.00082   1.91731
   R14        2.53863   0.00256  -0.00029   0.00575   0.00542   2.54405
   R15        2.03526   0.00005  -0.00007   0.00022   0.00016   2.03542
   R16        3.92579  -0.00248  -0.00495  -0.02042  -0.02567   3.90012
   R17        2.93698  -0.00003   0.00070  -0.00074   0.00008   2.93705
   R18        2.07179  -0.00004   0.00003  -0.00022  -0.00071   2.07108
   R19        2.06904   0.00007  -0.00059   0.00069   0.00039   2.06943
   R20        2.07402  -0.00007  -0.00021  -0.00008  -0.00008   2.07394
   R21        2.83912  -0.00043   0.00056  -0.00069  -0.00042   2.83870
   R22        2.07028  -0.00011   0.00010  -0.00046  -0.00035   2.06993
   R23        2.07537   0.00001  -0.00039   0.00030  -0.00008   2.07529
   R24        2.61650   0.00052  -0.00001   0.00170   0.00112   2.61762
   R25        2.64874   0.00062  -0.00112   0.00246   0.00153   2.65027
   R26        2.66815  -0.00092   0.00274  -0.00363  -0.00123   2.66693
   R27        2.03777   0.00014  -0.00075   0.00098   0.00025   2.03802
   R28        2.58357  -0.00215  -0.00105  -0.00418  -0.00505   2.57851
   R29        1.91657   0.00026   0.00081   0.00017   0.00099   1.91756
   R30        2.54001   0.00247   0.00046   0.00517   0.00558   2.54560
   R31        2.03595   0.00013   0.00001   0.00041   0.00044   2.03639
   R32        3.91935  -0.00300  -0.00581  -0.02185  -0.02813   3.89122
   R33        2.92066  -0.00039  -0.00006  -0.00200  -0.00208   2.91859
   R34        2.07354  -0.00003   0.00015  -0.00020  -0.00010   2.07344
   R35        2.07378  -0.00004   0.00020  -0.00027   0.00005   2.07382
   R36        2.06763   0.00009  -0.00040   0.00059   0.00013   2.06777
   R37        2.84348  -0.00004   0.00011   0.00003   0.00019   2.84367
   R38        2.07724   0.00007  -0.00021   0.00039   0.00018   2.07742
   R39        2.07739   0.00007  -0.00021   0.00039   0.00018   2.07757
   R40        2.61557  -0.00003   0.00045   0.00026   0.00079   2.61636
   R41        2.65191  -0.00039  -0.00014  -0.00143  -0.00159   2.65032
   R42        2.66435   0.00058   0.00175   0.00112   0.00295   2.66730
   R43        2.03532   0.00010   0.00002   0.00031   0.00033   2.03565
   R44        2.58580  -0.00099  -0.00206  -0.00160  -0.00369   2.58211
   R45        1.91774   0.00015   0.00069  -0.00004   0.00065   1.91839
   R46        2.54169   0.00096   0.00215   0.00078   0.00292   2.54462
   R47        2.03796  -0.00002   0.00004  -0.00011  -0.00006   2.03789
   R48        3.91702  -0.00290  -0.00917  -0.01990  -0.02901   3.88802
   R49        3.77118   0.01096   0.03683   0.04408   0.08092   3.85211
   R50        1.84802   0.00038   0.00278  -0.00087   0.00192   1.84994
   R51        1.85764  -0.00451  -0.04409   0.01461  -0.02945   1.82819
    A1        1.91794  -0.00010  -0.00105   0.00001  -0.00128   1.91666
    A2        1.94002   0.00009   0.00119  -0.00049   0.00080   1.94082
    A3        1.95134   0.00007   0.00054   0.00033   0.00069   1.95203
    A4        1.88677  -0.00006  -0.00032  -0.00066  -0.00080   1.88597
    A5        1.87607   0.00000  -0.00038   0.00054   0.00002   1.87609
    A6        1.88938  -0.00001  -0.00004   0.00027   0.00051   1.88988
    A7        1.95390   0.00035  -0.00021   0.00200   0.00113   1.95503
    A8        1.91373  -0.00012   0.00047   0.00097   0.00141   1.91513
    A9        1.91369   0.00003  -0.00041  -0.00054  -0.00052   1.91317
   A10        1.89256   0.00015   0.00243   0.00115   0.00375   1.89631
   A11        1.92754  -0.00040  -0.00125  -0.00355  -0.00463   1.92291
   A12        1.85990  -0.00003  -0.00102  -0.00009  -0.00118   1.85873
   A13        2.30456   0.00049   0.00372   0.00088   0.00423   2.30879
   A14        2.15334  -0.00165  -0.00046  -0.00852  -0.00873   2.14461
   A15        1.82201   0.00118  -0.00320   0.00844   0.00530   1.82730
   A16        1.92020  -0.00125   0.00270  -0.00888  -0.00622   1.91398
   A17        2.22055   0.00086  -0.00262   0.00737   0.00476   2.22531
   A18        2.14214   0.00040  -0.00010   0.00174   0.00164   2.14378
   A19        1.91282  -0.00036   0.00301  -0.00485  -0.00189   1.91093
   A20        2.18185   0.00040  -0.00165   0.00418   0.00256   2.18441
   A21        2.18843  -0.00004  -0.00137   0.00062  -0.00073   2.18771
   A22        1.91614  -0.00008   0.00033  -0.00046  -0.00033   1.91582
   A23        2.16343  -0.00010   0.00026  -0.00112  -0.00075   2.16268
   A24        2.20315   0.00017  -0.00064   0.00163   0.00108   2.20423
   A25        1.85357   0.00050  -0.00280   0.00570   0.00307   1.85664
   A26        2.11829   0.00456   0.00809   0.01927   0.02666   2.14494
   A27        2.29594  -0.00507  -0.00549  -0.02229  -0.02739   2.26855
   A28        1.93913   0.00003   0.00141  -0.00081   0.00085   1.93998
   A29        1.91876  -0.00021  -0.00150  -0.00071  -0.00240   1.91636
   A30        1.95096   0.00007   0.00047   0.00039   0.00072   1.95168
   A31        1.88684   0.00002  -0.00036  -0.00012  -0.00032   1.88652
   A32        1.88802   0.00008   0.00035   0.00116   0.00172   1.88974
   A33        1.87789   0.00001  -0.00041   0.00013  -0.00060   1.87729
   A34        1.95623  -0.00015   0.00003   0.00365   0.00289   1.95912
   A35        1.91050   0.00006  -0.00015   0.00023  -0.00001   1.91049
   A36        1.91613   0.00005   0.00007  -0.00152  -0.00086   1.91527
   A37        1.89537   0.00008   0.00123  -0.00140   0.00004   1.89541
   A38        1.92482  -0.00004  -0.00092  -0.00141  -0.00212   1.92270
   A39        1.85803   0.00000  -0.00026   0.00028  -0.00007   1.85796
   A40        2.30559  -0.00046   0.00135  -0.00275  -0.00218   2.30341
   A41        2.15220  -0.00085   0.00121  -0.00406  -0.00224   2.14996
   A42        1.82199   0.00130  -0.00273   0.00771   0.00510   1.82709
   A43        1.91922  -0.00115   0.00207  -0.00636  -0.00433   1.91489
   A44        2.22611  -0.00005  -0.00574   0.00301  -0.00308   2.22303
   A45        2.13751   0.00123   0.00404   0.00403   0.00772   2.14523
   A46        1.91431  -0.00075   0.00318  -0.00657  -0.00350   1.91081
   A47        2.18130   0.00057  -0.00174   0.00486   0.00317   2.18446
   A48        2.18746   0.00018  -0.00140   0.00161   0.00026   2.18772
   A49        1.91253   0.00039  -0.00050   0.00278   0.00196   1.91449
   A50        2.16781  -0.00022   0.00040  -0.00169  -0.00112   2.16669
   A51        2.20250  -0.00016   0.00009  -0.00099  -0.00074   2.20176
   A52        1.85669   0.00021  -0.00199   0.00240   0.00069   1.85738
   A53        2.14859   0.00292   0.00468   0.01047   0.01369   2.16229
   A54        2.27354  -0.00317  -0.00309  -0.01219  -0.01418   2.25937
   A55        1.94612   0.00008   0.00053   0.00039   0.00095   1.94707
   A56        1.94510   0.00009   0.00058   0.00042   0.00095   1.94605
   A57        1.91778  -0.00012  -0.00062  -0.00080  -0.00139   1.91639
   A58        1.89926   0.00004   0.00066   0.00053   0.00114   1.90041
   A59        1.87631  -0.00005  -0.00060  -0.00028  -0.00081   1.87550
   A60        1.87667  -0.00006  -0.00062  -0.00031  -0.00097   1.87570
   A61        1.96108   0.00013   0.00163   0.00071   0.00249   1.96357
   A62        1.90973   0.00009   0.00015  -0.00037  -0.00019   1.90954
   A63        1.91024  -0.00002   0.00021   0.00048   0.00058   1.91081
   A64        1.91114  -0.00009  -0.00086  -0.00057  -0.00147   1.90967
   A65        1.91235  -0.00010  -0.00092  -0.00027  -0.00123   1.91112
   A66        1.85635  -0.00001  -0.00031  -0.00003  -0.00033   1.85602
   A67        2.28490   0.00046   0.00079   0.00346   0.00438   2.28928
   A68        2.17168  -0.00034  -0.00108  -0.00224  -0.00344   2.16824
   A69        1.82661  -0.00012   0.00029  -0.00122  -0.00094   1.82566
   A70        1.91615   0.00026  -0.00115   0.00231   0.00113   1.91729
   A71        2.23462  -0.00032  -0.00056  -0.00159  -0.00214   2.23248
   A72        2.13237   0.00006   0.00171  -0.00074   0.00098   2.13335
   A73        1.90963   0.00039   0.00142   0.00023   0.00167   1.91130
   A74        2.18918  -0.00037  -0.00076  -0.00136  -0.00214   2.18704
   A75        2.18438  -0.00002  -0.00066   0.00114   0.00047   2.18485
   A76        1.91219   0.00029  -0.00084   0.00246   0.00166   1.91385
   A77        2.16215  -0.00021  -0.00117  -0.00028  -0.00147   2.16068
   A78        2.20884  -0.00009   0.00201  -0.00218  -0.00018   2.20866
   A79        1.86020  -0.00082   0.00028  -0.00379  -0.00353   1.85667
   A80        2.05114  -0.00018  -0.00084   0.00210   0.00146   2.05260
   A81        2.36935   0.00102   0.00057   0.00192   0.00232   2.37168
   A82        1.87915  -0.00051   0.00088   0.01232   0.01067   1.88982
   A83        1.80165   0.00317   0.00449   0.02482   0.02932   1.83097
   A84        1.86582  -0.00040  -0.00020  -0.00838  -0.00817   1.85765
   A85        1.78982   0.00285   0.00637   0.02907   0.03514   1.82497
   A86        1.84942  -0.00030  -0.00179  -0.01235  -0.01336   1.83606
   A87        2.25387  -0.00440  -0.00834  -0.03692  -0.04548   2.20839
   A88        2.26826  -0.00317   0.00313  -0.02163  -0.01993   2.24833
   A89        2.06818   0.00414   0.01501   0.02295   0.03651   2.10469
   A90        1.91774  -0.00025  -0.01334   0.01499   0.00020   1.91794
    D1        3.11906   0.00018   0.00202   0.00233   0.00444   3.12350
    D2        1.01780  -0.00016  -0.00122  -0.00108  -0.00199   1.01582
    D3       -1.01852  -0.00007  -0.00002  -0.00122  -0.00107  -1.01960
    D4        1.03118   0.00026   0.00235   0.00345   0.00576   1.03694
    D5       -1.07007  -0.00008  -0.00089   0.00004  -0.00067  -1.07074
    D6       -3.10640   0.00001   0.00031  -0.00009   0.00024  -3.10615
    D7       -1.08241   0.00017   0.00120   0.00322   0.00407  -1.07834
    D8        3.09952  -0.00017  -0.00204  -0.00019  -0.00236   3.09716
    D9        1.06319  -0.00008  -0.00084  -0.00033  -0.00145   1.06174
   D10       -1.81853  -0.00025  -0.00279  -0.01980  -0.02216  -1.84068
   D11        1.22185  -0.00009  -0.00210  -0.00706  -0.00890   1.21294
   D12        0.29501  -0.00008  -0.00072  -0.01655  -0.01714   0.27787
   D13       -2.94781   0.00009  -0.00003  -0.00380  -0.00389  -2.95169
   D14        2.32693  -0.00025  -0.00122  -0.01797  -0.01897   2.30796
   D15       -0.91589  -0.00008  -0.00053  -0.00522  -0.00571  -0.92160
   D16        3.04575   0.00005   0.00246   0.00494   0.00691   3.05266
   D17       -0.12153   0.00042   0.00141   0.01520   0.01659  -0.10494
   D18       -0.00862   0.00003   0.00182  -0.00536  -0.00397  -0.01259
   D19        3.10729   0.00040   0.00077   0.00490   0.00571   3.11300
   D20       -3.05699  -0.00020  -0.00115  -0.01039  -0.01108  -3.06807
   D21        0.09792  -0.00009  -0.00094  -0.00630  -0.00706   0.09086
   D22        0.00704  -0.00007  -0.00029  -0.00075  -0.00077   0.00628
   D23       -3.12123   0.00005  -0.00008   0.00335   0.00325  -3.11797
   D24        0.00713   0.00003  -0.00270   0.00956   0.00730   0.01443
   D25       -2.96724   0.00071  -0.00089  -0.00213  -0.00262  -2.96987
   D26       -3.11015  -0.00034  -0.00167  -0.00026  -0.00190  -3.11205
   D27        0.19866   0.00035   0.00014  -0.01195  -0.01183   0.18684
   D28       -0.00288   0.00009  -0.00143   0.00694   0.00551   0.00262
   D29       -3.11372   0.00021   0.00061   0.00525   0.00546  -3.10826
   D30        3.12532  -0.00002  -0.00164   0.00286   0.00151   3.12683
   D31        0.01449   0.00010   0.00040   0.00117   0.00146   0.01594
   D32       -0.00252  -0.00007   0.00251  -0.00995  -0.00776  -0.01027
   D33        2.94803   0.00054   0.00226   0.00954   0.01079   2.95882
   D34        3.10745  -0.00020   0.00043  -0.00828  -0.00775   3.09970
   D35       -0.22519   0.00042   0.00018   0.01122   0.01080  -0.21439
   D36        1.57933  -0.00282  -0.01317  -0.07945  -0.09318   1.48615
   D37       -2.81880   0.00146  -0.00407  -0.03274  -0.03708  -2.85588
   D38       -0.40132  -0.00205  -0.01143  -0.06702  -0.07886  -0.48018
   D39       -1.34704  -0.00294  -0.01169  -0.09928  -0.11099  -1.45803
   D40        0.53802   0.00134  -0.00259  -0.05257  -0.05489   0.48313
   D41        2.95549  -0.00217  -0.00995  -0.08685  -0.09667   2.85882
   D42       -1.03593  -0.00015  -0.00170  -0.00154  -0.00314  -1.03907
   D43        1.06819  -0.00010  -0.00023  -0.00078  -0.00121   1.06698
   D44        3.10179  -0.00004  -0.00059  -0.00118  -0.00179   3.10000
   D45       -3.12385  -0.00006  -0.00117  -0.00041  -0.00172  -3.12557
   D46       -1.01973  -0.00001   0.00030   0.00035   0.00021  -1.01952
   D47        1.01387   0.00006  -0.00006  -0.00005  -0.00038   1.01350
   D48        1.07504   0.00003   0.00004  -0.00036   0.00016   1.07520
   D49       -3.10403   0.00008   0.00151   0.00041   0.00209  -3.10194
   D50       -1.07042   0.00014   0.00115   0.00001   0.00150  -1.06892
   D51        1.75890  -0.00005  -0.00099   0.00782   0.00622   1.76512
   D52       -1.27962   0.00005   0.00185  -0.00622  -0.00481  -1.28443
   D53       -0.35398  -0.00009  -0.00165   0.00615   0.00436  -0.34962
   D54        2.89069   0.00002   0.00118  -0.00789  -0.00667   2.88402
   D55       -2.38375  -0.00012  -0.00154   0.00741   0.00560  -2.37814
   D56        0.86092  -0.00001   0.00130  -0.00663  -0.00543   0.85549
   D57       -3.04552   0.00037   0.00066  -0.00723  -0.00616  -3.05168
   D58        0.12400  -0.00110  -0.00841  -0.03473  -0.04295   0.08105
   D59        0.00718   0.00020  -0.00166   0.00445   0.00313   0.01031
   D60       -3.10648  -0.00126  -0.01074  -0.02305  -0.03367  -3.14015
   D61        3.05720  -0.00020  -0.00209   0.01366   0.01127   3.06847
   D62       -0.09959  -0.00007   0.00011   0.00658   0.00655  -0.09305
   D63       -0.00549  -0.00006  -0.00006   0.00328   0.00307  -0.00242
   D64        3.12090   0.00007   0.00214  -0.00379  -0.00166   3.11924
   D65       -0.00635  -0.00026   0.00280  -0.01058  -0.00818  -0.01453
   D66        3.04431  -0.00089  -0.00199  -0.00430  -0.00697   3.03734
   D67        3.10900   0.00109   0.01090   0.01525   0.02646   3.13546
   D68       -0.12353   0.00046   0.00611   0.02154   0.02767  -0.09585
   D69        0.00174  -0.00010   0.00185  -0.01022  -0.00846  -0.00672
   D70        3.11687   0.00010   0.00167  -0.00631  -0.00436   3.11251
   D71       -3.12458  -0.00024  -0.00036  -0.00315  -0.00376  -3.12834
   D72       -0.00945  -0.00004  -0.00054   0.00077   0.00034  -0.00911
   D73        0.00274   0.00022  -0.00282   0.01255   0.01008   0.01282
   D74       -3.03900   0.00046   0.00199   0.00393   0.00670  -3.03230
   D75       -3.11173   0.00002  -0.00265   0.00855   0.00588  -3.10585
   D76        0.12971   0.00025   0.00217  -0.00007   0.00250   0.13222
   D77       -1.10220   0.00379   0.01897   0.09804   0.11762  -0.98458
   D78       -2.99547  -0.00071   0.01123   0.05452   0.06569  -2.92978
   D79        0.88943   0.00296   0.01830   0.08818   0.10668   0.99611
   D80        1.92497   0.00331   0.01312   0.10723   0.12051   2.04548
   D81        0.03170  -0.00119   0.00538   0.06370   0.06858   0.10028
   D82       -2.36659   0.00248   0.01245   0.09737   0.10957  -2.25702
   D83       -1.06085  -0.00005  -0.00075  -0.00054  -0.00119  -1.06204
   D84        3.09558  -0.00009  -0.00085  -0.00003  -0.00085   3.09473
   D85        1.06780  -0.00011  -0.00068  -0.00006  -0.00067   1.06713
   D86        1.06535   0.00012   0.00087   0.00072   0.00163   1.06698
   D87       -1.06140   0.00009   0.00077   0.00123   0.00197  -1.05943
   D88       -3.08918   0.00006   0.00094   0.00120   0.00214  -3.08703
   D89       -3.13944   0.00004   0.00007   0.00008   0.00012  -3.13932
   D90        1.01699   0.00000  -0.00003   0.00059   0.00046   1.01745
   D91       -1.01079  -0.00002   0.00014   0.00056   0.00064  -1.01015
   D92        0.03323  -0.00006   0.00015   0.00384   0.00390   0.03713
   D93       -3.10656  -0.00014  -0.00001   0.00389   0.00374  -3.10282
   D94        2.15918   0.00007   0.00084   0.00345   0.00429   2.16347
   D95       -0.98061   0.00000   0.00067   0.00350   0.00414  -0.97647
   D96       -2.09422  -0.00005  -0.00057   0.00294   0.00235  -2.09187
   D97        1.04917  -0.00013  -0.00073   0.00299   0.00220   1.05137
   D98       -3.13839  -0.00015  -0.00012   0.00285   0.00262  -3.13577
   D99        0.01214   0.00011   0.00036   0.00557   0.00591   0.01805
   D100       0.00167  -0.00008   0.00002   0.00281   0.00275   0.00442
   D101      -3.13099   0.00018   0.00050   0.00553   0.00604  -3.12495
   D102       3.13882   0.00018   0.00008  -0.00069  -0.00051   3.13831
   D103      -0.00233   0.00003  -0.00016  -0.00098  -0.00111  -0.00344
   D104      -0.00137   0.00011  -0.00005  -0.00066  -0.00063  -0.00200
   D105       3.14067  -0.00003  -0.00028  -0.00095  -0.00123   3.13943
   D106      -0.00138   0.00002   0.00001  -0.00396  -0.00388  -0.00526
   D107       3.07628   0.00028   0.00029  -0.00085  -0.00044   3.07584
   D108       3.13190  -0.00022  -0.00044  -0.00650  -0.00697   3.12492
   D109      -0.07363   0.00003  -0.00017  -0.00339  -0.00353  -0.07716
   D110       0.00056  -0.00011   0.00006  -0.00182  -0.00181  -0.00125
   D111       3.14159  -0.00014  -0.00038  -0.00038  -0.00083   3.14076
   D112      -3.14147   0.00004   0.00029  -0.00153  -0.00121   3.14050
   D113      -0.00045   0.00000  -0.00015  -0.00009  -0.00023  -0.00068
   D114       0.00049   0.00005  -0.00004   0.00349   0.00343   0.00391
   D115      -3.05981  -0.00018  -0.00030  -0.00041  -0.00083  -3.06063
   D116      -3.14052   0.00009   0.00041   0.00199   0.00242  -3.13811
   D117       0.08237  -0.00015   0.00015  -0.00190  -0.00184   0.08053
   D118      -1.01304  -0.00114  -0.00210  -0.02670  -0.02875  -1.04179
   D119       0.93861   0.00034   0.00230   0.00485   0.00682   0.94543
   D120       3.08509  -0.00042   0.00016  -0.01074  -0.01079   3.07430
   D121       2.04068  -0.00090  -0.00178  -0.02269  -0.02430   2.01638
   D122      -2.29085   0.00058   0.00263   0.00886   0.01127  -2.27959
   D123      -0.14438  -0.00018   0.00049  -0.00672  -0.00634  -0.15072
   D124      -1.57533  -0.00163  -0.00561  -0.02209  -0.02889  -1.60422
   D125       1.28146   0.00196   0.01202   0.05971   0.07068   1.35214
   D126       2.70707  -0.00073  -0.00569  -0.02658  -0.03124   2.67583
   D127      -0.71932   0.00286   0.01195   0.05522   0.06832  -0.65099
   D128       0.58456  -0.00109  -0.00642  -0.02640  -0.03285   0.55171
   D129      -2.84183   0.00250   0.01122   0.05540   0.06672  -2.77511
         Item               Value     Threshold  Converged?
 Maximum Force            0.010960     0.000450     NO 
 RMS     Force            0.001285     0.000300     NO 
 Maximum Displacement     0.372727     0.001800     NO 
 RMS     Displacement     0.077115     0.001200     NO 
 Predicted change in Energy=-3.370760D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384208   -2.648130    3.075850
      2          6           0       -2.831824   -3.412056    1.840287
      3          6           0       -1.601705   -2.759259    1.278636
      4          6           0       -1.387970   -1.994387    0.142869
      5          7           0       -0.370459   -2.753862    1.947791
      6          6           0        0.528251   -2.010702    1.240909
      7          7           0       -0.057910   -1.520702    0.132438
      8          6           0       -2.046017    4.208496    2.700645
      9          6           0       -2.101211    4.286524    1.149365
     10          6           0       -1.052077    3.430357    0.499115
     11          6           0       -1.114250    2.181701   -0.097321
     12          7           0        0.309960    3.764298    0.483697
     13          6           0        1.019965    2.752838   -0.094817
     14          7           0        0.184097    1.759790   -0.455071
     15          6           0        5.226603    0.279537    2.435484
     16          6           0        5.755001   -0.092620    1.032765
     17          6           0        4.653799   -0.203572    0.013215
     18          6           0        3.289414    0.006621    0.118882
     19          7           0        4.852156   -0.572177   -1.325352
     20          6           0        3.652237   -0.580715   -1.978920
     21          7           0        2.669471   -0.234291   -1.126061
     22         30           0        0.617729   -0.106232   -1.210052
     23          1           0       -4.288921   -3.142936    3.444243
     24          1           0       -3.642786   -1.614123    2.819593
     25          1           0       -2.660325   -2.627728    3.900479
     26          1           0       -3.596538   -3.450533    1.057142
     27          1           0       -2.615744   -4.452772    2.116576
     28          1           0       -2.091020   -1.779441   -0.645346
     29          1           0       -0.175064   -3.241684    2.815696
     30          1           0        1.556858   -1.876186    1.530758
     31          1           0       -2.195563    3.180692    3.050501
     32          1           0       -2.835749    4.832739    3.131787
     33          1           0       -1.086968    4.569611    3.093440
     34          1           0       -3.086176    3.956242    0.802129
     35          1           0       -1.991486    5.330406    0.826405
     36          1           0       -1.994192    1.583656   -0.273831
     37          1           0        0.702717    4.632583    0.832260
     38          1           0        2.085955    2.774626   -0.251140
     39          1           0        4.717380    1.251415    2.429729
     40          1           0        4.535463   -0.481329    2.819852
     41          1           0        6.061446    0.350513    3.139264
     42          1           0        6.298899   -1.046340    1.088464
     43          1           0        6.484870    0.660991    0.704060
     44          1           0        2.732951    0.317880    0.987137
     45          1           0        5.748481   -0.797910   -1.745131
     46          1           0        3.538828   -0.831638   -3.021580
     47          8           0       -0.542431   -0.291580   -2.875867
     48          1           0       -0.386583   -0.835337   -3.674854
     49          1           0       -1.439465    0.070275   -2.893835
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554132   0.000000
     3  C    2.533702   1.501596   0.000000
     4  C    3.607592   2.641160   1.385885   0.000000
     5  N    3.219687   2.550117   1.401343   2.206779   0.000000
     6  C    4.368142   3.689600   2.257980   2.208588   1.363689
     7  N    4.582470   3.766771   2.287158   1.411930   2.216726
     8  C    6.996060   7.709119   7.125246   6.741735   7.200605
     9  C    7.310736   7.763974   7.064650   6.400905   7.293834
    10  C    7.001886   7.196169   6.262674   5.446795   6.388100
    11  C    6.208783   6.163968   5.152082   4.191935   5.394023
    12  N    7.841261   7.950547   6.844208   6.013450   6.715128
    13  C    7.656392   7.522422   6.256416   5.328301   6.035667
    14  N    6.680567   6.411899   5.159131   4.113730   5.143377
    15  C    9.117421   8.883713   7.562960   7.360664   6.384861
    16  C    9.707212   9.241445   7.828955   7.445177   6.740974
    17  C    8.942324   8.346683   6.874893   6.302920   5.957326
    18  C    7.767149   7.219428   5.737435   5.087488   4.935569
    19  N    9.566497   8.782354   7.294957   6.566394   6.538266
    20  C    8.907103   8.040267   6.554512   5.648376   6.026916
    21  N    7.754335   7.011538   5.513708   4.601190   5.003796
    22  Zn   6.391064   5.668549   4.261221   3.068933   4.237738
    23  H    1.095012   2.183628   3.472491   4.542439   4.212493
    24  H    1.096221   2.202104   2.802124   3.520461   3.573118
    25  H    1.097468   2.211102   2.830555   4.017417   3.012040
    26  H    2.182685   1.095255   2.122800   2.798934   3.418507
    27  H    2.183455   1.098234   2.144390   3.383284   2.820654
    28  H    4.034136   3.064734   2.213860   1.077851   3.261009
    29  H    3.273926   2.835282   2.151881   3.189184   1.014599
    30  H    5.234247   4.659961   3.289362   3.257640   2.158421
    31  H    5.948840   6.733036   6.226973   5.990657   6.306022
    32  H    7.501156   8.345335   7.911729   7.592057   8.064490
    33  H    7.574524   8.265708   7.567748   7.202954   7.447090
    34  H    6.991163   7.445420   6.894104   6.223223   7.328926
    35  H    8.405755   8.841084   8.111666   7.381331   8.321095
    36  H    5.573197   5.488922   4.628727   3.652880   5.136747
    37  H    8.645545   8.844508   7.755575   6.983048   7.546899
    38  H    8.390341   8.175184   6.823703   5.913279   6.436881
    39  H    9.014414   8.893025   7.572408   7.282874   6.493121
    40  H    8.214728   7.989094   6.725261   6.674027   5.476584
    41  H    9.910412   9.743434   8.476821   8.364851   7.240591
    42  H   10.013891   9.462133   8.086396   7.802621   6.937897
    43  H   10.675879  10.231399   8.798917   8.327520   7.759100
    44  H    7.111932   6.753296   5.323814   4.800141   4.470974
    45  H   10.491481   9.659742   8.186286   7.478304   7.409780
    46  H    9.402485   8.419116   6.973712   5.969846   6.608488
    47  O    7.003710   6.100885   4.946857   3.567528   5.418494
    48  H    7.605522   6.560142   5.451151   4.113536   5.940970
    49  H    6.841703   6.039637   5.044016   3.672473   5.706125
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.346251   0.000000
     8  C    6.887388   6.585740   0.000000
     9  C    6.824772   6.239639   1.554221   0.000000
    10  C    5.714264   5.063181   2.537745   1.502175   0.000000
    11  C    4.697330   3.856998   3.578366   2.637915   1.385187
    12  N    5.828520   5.309420   3.265394   2.555305   1.402462
    13  C    4.971646   4.413231   4.397021   3.693497   2.259457
    14  N    4.148663   3.341462   4.574725   3.765798   2.286786
    15  C    5.361596   6.039119   8.270310   8.450260   7.286906
    16  C    5.571470   6.053094   9.062963   8.995030   7.683258
    17  C    4.668308   4.893797   8.460270   8.190358   6.782224
    18  C    3.598966   3.679332   7.265540   6.959763   5.542119
    19  N    5.229838   5.208993   9.308506   8.836318   7.362671
    20  C    4.708657   4.371110   8.792325   8.159556   6.660325
    21  N    3.652808   3.267611   7.524485   6.955195   5.469987
    22  Zn   3.105192   2.063854   6.403590   5.679418   4.268133
    23  H    5.416806   5.612589   7.721859   8.077712   7.896779
    24  H    4.477396   4.481168   6.038767   6.323271   6.127248
    25  H    4.197743   4.711284   6.967849   7.462447   7.131348
    26  H    4.372730   4.135361   7.985358   7.880772   7.357467
    27  H    4.076175   4.367648   8.699614   8.807698   8.197863
    28  H    3.236049   2.192128   6.859524   6.325901   5.434260
    29  H    2.118944   3.189887   7.682375   7.947365   7.117010
    30  H    1.077098   2.165443   7.167475   7.176763   6.002518
    31  H    6.135500   5.931928   1.095967   2.201383   2.807038
    32  H    7.856500   7.555044   1.095098   2.183551   3.475503
    33  H    7.024338   6.849702   1.097483   2.210940   2.833662
    34  H    6.990067   6.294108   2.179433   1.095361   2.122719
    35  H    7.772564   7.152482   2.185048   1.098195   2.144714
    36  H    4.645058   3.681207   3.967364   3.056539   2.212539
    37  H    6.658128   6.239489   3.350560   2.842943   2.153053
    38  H    5.249001   4.815925   5.276572   4.666862   3.292432
    39  H    5.440911   5.980433   7.386560   7.572609   6.462328
    40  H    4.570535   5.422321   8.082361   8.340767   7.204700
    41  H    6.308354   7.070288   8.989292   9.277977   8.188896
    42  H    5.852659   6.445776   9.992500   9.950126   8.626992
    43  H    6.550379   6.920586   9.452364   9.330787   8.032245
    44  H    3.216737   3.449609   6.396213   6.256642   4.924643
    45  H    6.134990   6.145069  10.275370   9.790160   8.316397
    46  H    5.350007   4.833132   9.451842   8.683456   7.185841
    47  O    4.587982   3.285635   7.321812   6.292164   5.050055
    48  H    5.136450   3.882424   8.297045   7.241995   6.005085
    49  H    5.029760   3.687578   6.985054   5.878956   4.790859
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.206937   0.000000
    13  C    2.209317   1.364491   0.000000
    14  N    1.411276   2.217020   1.347072   0.000000
    15  C    7.088000   6.334540   5.496858   5.997776   0.000000
    16  C    7.323677   6.695204   5.638141   6.056405   1.544450
    17  C    6.242767   5.902057   4.685807   4.904317   2.535525
    18  C    4.916297   4.809404   3.569002   3.611927   3.032132
    19  N    6.685051   6.535229   5.220693   5.290202   3.874212
    20  C    5.821577   6.009529   4.646642   4.452873   4.765042
    21  N    4.605635   4.913993   3.564727   3.256328   4.414470
    22  Zn   3.077752   4.236096   3.095129   2.059143   5.889012
    23  H    7.139536   8.810473   8.687312   7.697355  10.162486
    24  H    5.413886   7.071635   7.021780   6.062322   9.077419
    25  H    6.442310   7.832942   7.645745   6.805282   8.532410
    26  H    6.262316   8.224558   7.817988   6.612674   9.677864
    27  H    7.153465   8.873910   8.368361   7.283434   9.165088
    28  H    4.116437   6.145932   5.524750   4.211712   8.202347
    29  H    6.227427   7.399814   6.770043   5.986791   6.459223
    30  H    5.123661   5.870788   4.935445   4.364437   4.351171
    31  H    3.475055   3.634106   4.518375   4.468868   7.992715
    32  H    4.518705   4.248463   5.440909   5.606071   9.285365
    33  H    3.985451   3.067687   4.231409   4.701344   7.661516
    34  H    2.801160   3.416429   4.371852   4.135171   9.235167
    35  H    3.396639   2.804782   4.069563   4.373173   8.955513
    36  H    1.078476   3.261620   3.237928   2.192901   7.821828
    37  H    3.189407   1.014729   2.119802   3.190475   6.479574
    38  H    3.258302   2.161849   1.077611   2.165304   4.827741
    39  H    6.423342   5.433872   4.722127   5.397330   1.097218
    40  H    6.893540   6.429451   5.595879   5.889153   1.097420
    41  H    8.082039   7.196218   6.453447   7.031965   1.094215
    42  H    8.171972   7.705542   6.610678   6.902730   2.173070
    43  H    7.791111   6.914375   5.905863   6.500053   2.174068
    44  H    4.410310   4.242892   3.167644   3.264311   2.884004
    45  H    7.660969   7.440358   6.139235   6.258470   4.348654
    46  H    6.267587   6.620814   5.268689   4.955471   5.819178
    47  O    3.763564   5.335109   4.409513   3.255183   7.862465
    48  H    4.736112   6.239820   5.260232   4.174609   8.371799
    49  H    3.519144   5.302265   4.591236   3.382009   8.537089
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.504805   0.000000
    18  C    2.631378   1.384519   0.000000
    19  N    2.570179   1.402490   2.205217   0.000000
    20  C    3.705415   2.261408   2.208479   1.366393   0.000000
    21  N    3.768434   2.288330   1.411472   2.217656   1.346554
    22  Zn   5.605531   4.218498   2.986085   4.261546   3.166155
    23  H   10.770331  10.019185   8.854880  10.626248   9.951768
    24  H    9.686389   8.871231   7.614201   9.509483   8.792669
    25  H    9.244904   8.630398   7.525933   9.379337   8.866005
    26  H    9.936169   8.927519   7.761996   9.238054   8.366497
    27  H    9.500260   8.679060   7.664715   9.092602   8.429324
    28  H    8.198869   6.957704   5.720413   7.080084   6.016674
    29  H    6.947022   6.356253   5.461401   7.038998   6.687103
    30  H    4.588410   3.832965   2.922346   4.551570   4.287972
    31  H    8.831608   8.221443   6.982413   9.105080   8.581378
    32  H   10.122551   9.548992   8.359822  10.401110   9.875160
    33  H    8.532017   8.076353   6.987245   9.013152   8.643771
    34  H    9.726916   8.822339   7.530902   9.383490   8.586293
    35  H    9.458322   8.685966   7.532010   9.290102   8.640765
    36  H    8.035364   6.890020   5.527907   7.254364   6.282834
    37  H    6.920499   6.298435   5.347844   6.997333   6.616713
    38  H    4.830259   3.941240   3.040901   4.472907   4.086169
    39  H    2.198771   2.821448   2.988078   4.176636   4.891566
    40  H    2.198192   2.822830   3.014295   4.158277   4.880388
    41  H    2.174307   3.472846   4.114016   4.716623   5.732999
    42  H    1.099323   2.138404   3.332539   2.853841   4.078048
    43  H    1.099403   2.139523   3.313846   2.881835   4.094390
    44  H    3.050144   2.215874   1.077218   3.260497   3.232655
    45  H    2.866040   2.154842   3.188860   1.015169   2.120393
    46  H    4.679239   3.293570   3.259968   2.160865   1.078408
    47  O    7.414488   5.946036   4.872420   5.620000   4.299227
    48  H    7.773825   6.277454   5.349232   5.747503   4.387835
    49  H    8.197870   6.756760   5.607390   6.515933   5.214048
                   21         22         23         24         25
    21  N    0.000000
    22  Zn   2.057450   0.000000
    23  H    8.818567   7.413450   0.000000
    24  H    7.570780   6.055061   1.773400   0.000000
    25  H    7.707228   6.574275   1.768027   1.777903   0.000000
    26  H    7.373836   5.838198   2.504448   2.545737   3.104524
    27  H    7.499585   6.357217   2.505572   3.099513   2.552466
    28  H    5.028006   3.233549   4.838866   3.800146   4.659208
    29  H    5.716052   5.163935   4.162768   3.830674   2.780326
    30  H    3.315481   3.395105   6.280065   5.363402   4.895409
    31  H    7.264596   6.072132   6.672740   5.013783   5.888651
    32  H    8.608805   7.427752   8.112998   6.504675   7.502014
    33  H    7.415694   6.579479   8.358167   6.696698   7.411373
    34  H    7.376040   5.854184   7.669791   5.950541   7.289018
    35  H    7.516815   6.364919   9.161268   7.411213   8.557405
    36  H    5.077498   3.248748   6.436655   4.744779   5.966938
    37  H    5.602643   5.160875   9.601959   7.864746   8.569488
    38  H    3.187407   3.372616   9.450526   7.842766   8.303525
    39  H    4.364046   5.647862  10.072390   8.846225   8.464124
    40  H    4.371863   5.632891   9.238169   8.256330   7.586445
    41  H    5.480920   6.982780  10.928280   9.906266   9.247629
    42  H    4.328544   6.200216  11.047504  10.107240   9.522390
    43  H    4.325292   6.218988  11.749598  10.593444  10.230707
    44  H    2.185070   3.079233   8.204956   6.909454   6.800852
    45  H    3.190802   5.204743  11.540286  10.473720  10.292189
    46  H    2.169239   3.512929  10.412619   9.290165   9.464161
    47  O    3.658061   2.038446   7.881003   6.618126   7.474083
    48  H    4.024558   2.759617   8.440071   7.306655   8.109761
    49  H    4.483430   2.664269   7.656067   6.350991   7.411641
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.757510   0.000000
    28  H    2.820922   3.879465   0.000000
    29  H    3.852611   2.812902   4.217565   0.000000
    30  H    5.409286   4.938885   4.248741   2.552491   0.000000
    31  H    7.064656   7.701854   6.186529   6.736799   6.477832
    32  H    8.572954   9.343434   7.651292   8.507377   8.177283
    33  H    8.646801   9.202979   7.436202   7.869247   7.140035
    34  H    7.428716   8.524119   5.998631   8.021170   7.490386
    35  H    8.929408   9.887610   7.261259   8.985399   8.063612
    36  H    5.448125   6.522181   3.384940   6.011515   5.276079
    37  H    9.158108   9.757322   7.148590   8.167533   6.601631
    38  H    8.529650   8.941327   6.192094   7.121353   5.008508
    39  H    9.649536   9.295726   8.062040   6.653790   4.536401
    40  H    8.834747   8.210159   7.589662   5.459729   3.532630
    41  H   10.585832   9.970509   9.237027   7.204348   5.276058
    42  H   10.183359   9.598523   8.598504   7.050891   4.834379
    43  H   10.893305  10.534085   9.017899   8.002788   5.604106
    44  H    7.366700   7.255570   5.507672   4.946785   2.548067
    45  H   10.110317   9.911158   7.976885   7.865212   5.428059
    46  H    8.626009   8.797273   6.183850   7.326330   5.073762
    47  O    5.897043   6.821923   3.096301   6.421212   5.131893
    48  H    6.287674   7.183011   3.601993   6.925495   5.653204
    49  H    5.714830   6.851702   2.983568   6.720605   5.687152
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.773613   0.000000
    33  H    1.777617   1.768881   0.000000
    34  H    2.539655   2.501653   3.102123   0.000000
    35  H    3.099923   2.505043   2.556641   1.757061   0.000000
    36  H    3.693543   4.781526   4.591024   2.824762   3.904953
    37  H    3.927927   4.224764   2.884419   3.848904   2.783114
    38  H    5.421911   6.316897   4.947285   5.408931   4.931393
    39  H    7.203906   8.388595   6.718735   8.417878   8.013595
    40  H    7.666180   9.092381   7.562974   9.047245   8.963881
    41  H    8.729032   9.962454   8.300766  10.106556   9.746711
    42  H    9.688823  11.053531   9.492622  10.638960  10.462412
    43  H    9.338341  10.496251   8.849813  10.122906   9.678172
    44  H    6.061635   7.482907   6.091430   6.865431   6.889961
    45  H   10.096297  11.365630   9.947131  10.350926  10.201772
    46  H    9.265647  10.515908   9.378964   9.024147   9.130288
    47  O    7.064797   8.222521   7.717534   6.167843   6.885732
    48  H    8.039359   9.189987   8.689868   7.091573   7.800861
    49  H    6.751408   7.806330   7.497716   5.610039   6.466366
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.218141   0.000000
    38  H    4.250473   2.557168   0.000000
    39  H    7.243261   5.486504   4.053594   0.000000
    40  H    7.514748   6.692724   5.102188   1.785411   0.000000
    41  H    8.835336   7.237013   5.759834   1.766799   1.767090
    42  H    8.806140   7.977034   5.843220   3.095137   2.535084
    43  H    8.584992   7.015930   4.972959   2.539794   3.095426
    44  H    5.053524   4.771006   2.826222   2.624980   2.691957
    45  H    8.233199   7.848117   5.330021   4.763649   4.733995
    46  H    6.633105   7.263149   4.774026   5.953559   5.936188
    47  O    3.520613   6.288719   4.816557   7.628617   7.632970
    48  H    4.472459   7.169296   5.555816   8.226233   8.156780
    49  H    3.076112   6.267965   5.169713   8.224486   8.285545
                   41         42         43         44         45
    41  H    0.000000
    42  H    2.492662   0.000000
    43  H    2.491165   1.759924   0.000000
    44  H    3.963785   3.819339   3.778195   0.000000
    45  H    5.027339   2.897230   2.944350   4.219443   0.000000
    46  H    6.761440   4.955457   4.978705   4.247428   2.552063
    47  O    8.955739   7.942882   7.943943   5.101212   6.411747
    48  H    9.455978   8.211540   8.284368   5.726740   6.431504
    49  H    9.630186   8.774271   8.722895   5.703710   7.330746
                   46         47         48         49
    46  H    0.000000
    47  O    4.119414   0.000000
    48  H    3.979401   0.978949   0.000000
    49  H    5.060946   0.967437   1.593325   0.000000
 Stoichiometry    C15H26N6OZn(2+)
 Framework group  C1[X(C15H26N6OZn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.602585   -2.862552    1.659490
      2          6           0       -3.765374   -3.579730    0.564018
      3          6           0       -2.437809   -2.913467    0.343891
      4          6           0       -1.957798   -2.104778   -0.674092
      5          7           0       -1.405126   -2.943891    1.290676
      6          6           0       -0.364235   -2.179114    0.853288
      7          7           0       -0.666141   -1.640500   -0.343014
      8          6           0       -3.233409    3.993984    1.900577
      9          6           0       -2.911766    4.135137    0.386567
     10          6           0       -1.733955    3.298579   -0.025093
     11          6           0       -1.646289    2.075564   -0.669525
     12          7           0       -0.409656    3.623208    0.303157
     13          6           0        0.422201    2.630989   -0.127369
     14          7           0       -0.298731    1.659289   -0.719534
     15          6           0        3.898644    0.027526    3.241868
     16          6           0        4.751891   -0.291277    1.994607
     17          6           0        3.930493   -0.353056    0.735271
     18          6           0        2.580484   -0.137646    0.516249
     19          7           0        4.447974   -0.668567   -0.529499
     20          6           0        3.441924   -0.642134   -1.453724
     21          7           0        2.280964   -0.323562   -0.850490
     22         30           0        0.310172   -0.177667   -1.423025
     23          1           0       -5.568109   -3.365441    1.777467
     24          1           0       -4.794480   -1.817212    1.390900
     25          1           0       -4.099850   -2.880681    2.634870
     26          1           0       -4.317712   -3.581051   -0.381765
     27          1           0       -3.619542   -4.632283    0.841472
     28          1           0       -2.449819   -1.853121   -1.599482
     29          1           0       -1.424156   -3.467821    2.159322
     30          1           0        0.563253   -2.063737    1.388634
     31          1           0       -3.460174    2.953946    2.161425
     32          1           0       -4.105825    4.605844    2.153075
     33          1           0       -2.398987    4.332095    2.528183
     34          1           0       -3.782449    3.826173   -0.201879
     35          1           0       -2.730194    5.190433    0.142818
     36          1           0       -2.455606    1.491408   -1.078033
     37          1           0       -0.115468    4.473865    0.771676
     38          1           0        1.494265    2.651530   -0.020132
     39          1           0        3.403115    1.002426    3.152938
     40          1           0        3.137255   -0.743358    3.416093
     41          1           0        4.538139    0.064033    4.129010
     42          1           0        5.268926   -1.250302    2.141088
     43          1           0        5.537409    0.469831    1.883416
     44          1           0        1.829530    0.142146    1.236100
     45          1           0        5.419900   -0.883469   -0.728857
     46          1           0        3.584952   -0.849832   -2.502231
     47          8           0       -0.411812   -0.287198   -3.326182
     48          1           0       -0.065647   -0.799256   -4.085331
     49          1           0       -1.278886    0.081437   -3.545780
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2006286      0.1573078      0.1216796
 Standard basis: LANL2DZ (5D, 7F)
 There are   270 symmetry adapted cartesian basis functions of A   symmetry.
 There are   268 symmetry adapted basis functions of A   symmetry.
   268 basis functions,   693 primitive gaussians,   270 cartesian basis functions
    88 alpha electrons       88 beta electrons
       nuclear repulsion energy      2032.2878835403 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12894 LenP2D=   50271.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   268 RedAO= T EigKep=  1.53D-03  NBF=   268
 NBsUse=   268 1.00D-06 EigRej= -1.00D+00 NBFU=   268
 Initial guess from the checkpoint file:  "crystal_high_re_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999990   -0.002093    0.000942   -0.003870 Ang=  -0.52 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1056.08048586     A.U. after   11 cycles
            NFock= 11  Conv=0.61D-08     -V/T= 1.9602
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12894 LenP2D=   50271.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000059162    0.000147552    0.000125012
      3        6          -0.000940851    0.000293030   -0.000365243
      4        6           0.000970654   -0.000307530    0.003005560
      5        7           0.000225095   -0.000246537   -0.000152749
      6        6           0.002093519   -0.000123131   -0.000730464
      7        7          -0.005593138    0.000161427   -0.004922949
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000054290   -0.000109129    0.000020042
     10        6          -0.000489194    0.000012674    0.000641738
     11        6           0.001118932    0.000930681    0.000922941
     12        7          -0.000154071   -0.000250751   -0.000638156
     13        6           0.001141224    0.000037601   -0.001053727
     14        7          -0.004939660   -0.001108172   -0.002570849
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000008693   -0.000017579    0.000033637
     17        6          -0.000451978    0.000444485    0.000535331
     18        6           0.000219808   -0.000231664    0.000287598
     19        7          -0.000150184   -0.000091462   -0.000506988
     20        6           0.000389635   -0.000432220   -0.000236333
     21        7          -0.000638023    0.000085464   -0.002814537
     22       30           0.008726034    0.001683989    0.011605873
     23        1          -0.000023918    0.000043943    0.000061432
     24        1          -0.000041539   -0.000005966   -0.000001740
     25        1          -0.000017501    0.000020781    0.000047244
     26        1          -0.000066607    0.000058094    0.000159925
     27        1          -0.000031067   -0.000203964   -0.000091108
     28        1           0.000064787    0.000471552    0.000022780
     29        1          -0.000231134    0.000115342   -0.000194679
     30        1           0.000194619    0.000413574   -0.000053082
     31        1          -0.000059385   -0.000144352    0.000042775
     32        1           0.000008667   -0.000021147    0.000035026
     33        1          -0.000058137    0.000001017   -0.000001935
     34        1           0.000000268    0.000014190   -0.000005573
     35        1           0.000021775    0.000101510    0.000015531
     36        1           0.000339833   -0.000701802    0.001090542
     37        1          -0.000149799   -0.000208102    0.000006069
     38        1           0.000202160   -0.000300034    0.000006522
     39        1           0.000036134   -0.000032862    0.000036592
     40        1           0.000067479    0.000089018   -0.000013980
     41        1           0.000065902    0.000032371    0.000074422
     42        1           0.000042718   -0.000049855   -0.000089261
     43        1           0.000015640    0.000025184   -0.000046946
     44        1          -0.000155229    0.000184456    0.000148306
     45        1          -0.000089527    0.000037244    0.000045671
     46        1          -0.000095745   -0.000032962   -0.000015714
     47        8           0.004880121   -0.008688688   -0.003206720
     48        1           0.002128304    0.000878815    0.001025360
     49        1          -0.008315203    0.007148393   -0.001888958
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.011605873 RMS     0.001980780

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.010418929 RMS     0.000986529
 Search for a local minimum.
 Step number   3 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    2    3
 DE= -4.24D-03 DEPred=-3.37D-03 R= 1.26D+00
 TightC=F SS=  1.41D+00  RLast= 3.84D-01 DXNew= 8.4853D-01 1.1505D+00
 Trust test= 1.26D+00 RLast= 3.84D-01 DXMaxT set to 8.49D-01
 ITU=  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00620   0.00719
     Eigenvalues ---    0.00759   0.00821   0.00945   0.01188   0.01373
     Eigenvalues ---    0.01431   0.01440   0.01575   0.01678   0.01708
     Eigenvalues ---    0.01840   0.01862   0.01869   0.01881   0.01909
     Eigenvalues ---    0.01934   0.02020   0.02127   0.02150   0.02159
     Eigenvalues ---    0.02277   0.02285   0.02290   0.02807   0.03247
     Eigenvalues ---    0.03878   0.03960   0.04098   0.04628   0.05039
     Eigenvalues ---    0.05302   0.05326   0.05334   0.05378   0.05413
     Eigenvalues ---    0.05455   0.05552   0.05555   0.05575   0.06771
     Eigenvalues ---    0.09167   0.09332   0.09376   0.09379   0.10357
     Eigenvalues ---    0.11546   0.11636   0.12789   0.12811   0.12873
     Eigenvalues ---    0.13227   0.15199   0.15990   0.15993   0.15996
     Eigenvalues ---    0.15997   0.15998   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16041
     Eigenvalues ---    0.16212   0.16821   0.19634   0.20620   0.22073
     Eigenvalues ---    0.22711   0.22765   0.22776   0.23010   0.23069
     Eigenvalues ---    0.23567   0.23648   0.24544   0.24817   0.24883
     Eigenvalues ---    0.24985   0.27352   0.27428   0.28014   0.31821
     Eigenvalues ---    0.31986   0.32139   0.33709   0.33716   0.33760
     Eigenvalues ---    0.33782   0.33843   0.33906   0.34021   0.34023
     Eigenvalues ---    0.34089   0.34097   0.34110   0.34205   0.34238
     Eigenvalues ---    0.34255   0.34392   0.35722   0.36001   0.36195
     Eigenvalues ---    0.36315   0.36339   0.36358   0.39348   0.39677
     Eigenvalues ---    0.40150   0.42789   0.42857   0.43044   0.45253
     Eigenvalues ---    0.45405   0.45414   0.45535   0.45577   0.45614
     Eigenvalues ---    0.48678   0.49453   0.49592   0.50258   0.53369
     Eigenvalues ---    0.54327   0.54976   0.552441000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-4.55798213D-03 EMin= 2.29996263D-03
 Quartic linear search produced a step of  1.45808.
 Iteration  1 RMS(Cart)=  0.16352928 RMS(Int)=  0.01307327
 Iteration  2 RMS(Cart)=  0.04385857 RMS(Int)=  0.00224733
 Iteration  3 RMS(Cart)=  0.00108731 RMS(Int)=  0.00215804
 New curvilinear step failed, DQL= 1.65D-04 SP=-2.32D-02.
 ITry= 1 IFail=1 DXMaxC= 7.47D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.16063174 RMS(Int)=  0.01151717
 Iteration  2 RMS(Cart)=  0.03778040 RMS(Int)=  0.00209324
 Iteration  3 RMS(Cart)=  0.00083122 RMS(Int)=  0.00203778
 New curvilinear step failed, DQL= 1.37D-04 SP=-1.93D-02.
 ITry= 2 IFail=1 DXMaxC= 7.22D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.15776677 RMS(Int)=  0.01003828
 Iteration  2 RMS(Cart)=  0.03189690 RMS(Int)=  0.00195386
 Iteration  3 RMS(Cart)=  0.00061282 RMS(Int)=  0.00192175
 New curvilinear step failed, DQL= 1.09D-04 SP=-1.59D-02.
 ITry= 3 IFail=1 DXMaxC= 6.98D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.15464111 RMS(Int)=  0.00867577
 Iteration  2 RMS(Cart)=  0.02630159 RMS(Int)=  0.00182651
 Iteration  3 RMS(Cart)=  0.00042822 RMS(Int)=  0.00180998
 New curvilinear step failed, DQL= 8.56D-05 SP=-1.23D-02.
 ITry= 4 IFail=1 DXMaxC= 6.73D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.15105629 RMS(Int)=  0.00745087
 Iteration  2 RMS(Cart)=  0.02098881 RMS(Int)=  0.00170944
 Iteration  3 RMS(Cart)=  0.00027664 RMS(Int)=  0.00170250
 New curvilinear step failed, DQL= 7.15D-05 SP=-7.75D-03.
 ITry= 5 IFail=1 DXMaxC= 6.48D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.14680985 RMS(Int)=  0.00641078
 Iteration  2 RMS(Cart)=  0.01609741 RMS(Int)=  0.00160149
 Iteration  3 RMS(Cart)=  0.00016216 RMS(Int)=  0.00159936
 New curvilinear step failed, DQL= 6.12D-05 SP=-3.86D-03.
 ITry= 6 IFail=1 DXMaxC= 6.23D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.14183571 RMS(Int)=  0.00555084
 Iteration  2 RMS(Cart)=  0.01207837 RMS(Int)=  0.00150100
 Iteration  3 RMS(Cart)=  0.00007953 RMS(Int)=  0.00150058
 New curvilinear step failed, DQL= 1.03D-04 SP=-7.94D-04.
 ITry= 7 IFail=1 DXMaxC= 5.98D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.13544310 RMS(Int)=  0.00493066
 Iteration  2 RMS(Cart)=  0.00943710 RMS(Int)=  0.00140624
 Iteration  3 RMS(Cart)=  0.00002960 RMS(Int)=  0.00140618
 New curvilinear step failed, DQL= 2.26D-04 SP=-1.67D-04.
 ITry= 8 IFail=1 DXMaxC= 5.73D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.12811705 RMS(Int)=  0.00442468
 Iteration  2 RMS(Cart)=  0.00797189 RMS(Int)=  0.00131625
 Iteration  3 RMS(Cart)=  0.00001084 RMS(Int)=  0.00131624
 New curvilinear step failed, DQL= 2.91D-04 SP=-7.41D-05.
 ITry= 9 IFail=1 DXMaxC= 5.47D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11993097 RMS(Int)=  0.00392090
 Iteration  2 RMS(Cart)=  0.00701471 RMS(Int)=  0.00123086
 Iteration  3 RMS(Cart)=  0.00000583 RMS(Int)=  0.00123086
 New curvilinear step failed, DQL= 2.81D-04 SP=-2.63D-05.
 ITry=10 IFail=1 DXMaxC= 5.22D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.03944505 RMS(Int)=  0.04411231 XScale=  5.00181663
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.03944644 RMS(Int)=  0.03316899 XScale=  2.50039030
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.03947495 RMS(Int)=  0.02240172 XScale=  1.66598472
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.03962560 RMS(Int)=  0.01210234 XScale=  1.24846558
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.04043939 RMS(Int)=  0.00436369 XScale=  0.99679366
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00808788 RMS(Int)=  0.01000550 XScale=  1.18872344
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00813831 RMS(Int)=  0.00792196 XScale=  1.13437872
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00821708 RMS(Int)=  0.00585686 XScale=  1.08471441
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00836073 RMS(Int)=  0.00384585 XScale=  1.03913306
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00875026 RMS(Int)=  0.00227465 XScale=  0.99719273
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00175005 RMS(Int)=  0.00340544 XScale=  1.03056631
 RedQX1 iteration     3 Try  2 RMS(Cart)=  0.00176881 RMS(Int)=  0.00298121 XScale=  1.02217514
 RedQX1 iteration     3 Try  3 RMS(Cart)=  0.00179553 RMS(Int)=  0.00258992 XScale=  1.01398468
 RedQX1 iteration     3 Try  4 RMS(Cart)=  0.00183953 RMS(Int)=  0.00226682 XScale=  1.00606089
 RedQX1 iteration     3 Try  5 RMS(Cart)=  0.00194440 RMS(Int)=  0.00209227 XScale=  0.99865868
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00038888 RMS(Int)=  0.00220953 XScale=  1.00458588
 RedQX1 iteration     4 Try  2 RMS(Cart)=  0.00039360 RMS(Int)=  0.00216045 XScale=  1.00314632
 RedQX1 iteration     4 Try  3 RMS(Cart)=  0.00040012 RMS(Int)=  0.00212119 XScale=  1.00175713
 RedQX1 iteration     4 Try  4 RMS(Cart)=  0.00041042 RMS(Int)=  0.00209393 XScale=  1.00045046
 RedQX1 iteration     4 Try  5 RMS(Cart)=  0.00043358 RMS(Int)=  0.00208235 XScale=  0.99933150
 RedQX1 iteration     4 Try  6 RMS(Cart)=  0.00006820 RMS(Int)=  0.00208134 XScale=  0.99956910
 RedQX1 iteration     5 Try  1 RMS(Cart)=  0.00000236 RMS(Int)=  0.00208133 XScale=  0.99957655
 RedQX1 iteration     5 Try  2 RMS(Cart)=  0.00000238 RMS(Int)=  0.00208132 XScale=  0.99958368
 RedQX1 iteration     5 Try  3 RMS(Cart)=  0.00000241 RMS(Int)=  0.00208131 XScale=  0.99959036
 RedQX1 iteration     5 Try  4 RMS(Cart)=  0.00000246 RMS(Int)=  0.00208131 XScale=  0.99959633
 RedQX1 iteration     5 Try  5 RMS(Cart)=  0.00000259 RMS(Int)=  0.00208131 XScale=  0.99960074
 RedQX1 iteration     5 Try  6 RMS(Cart)=  0.00000046 RMS(Int)=  0.00208131 XScale=  0.99959896
 RedQX1 iteration     6 Try  1 RMS(Cart)=  0.00000002 RMS(Int)=  0.00208131 XScale=  0.99959892
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00015653 RMS(Int)=  0.00022203 XScale=  5.05234916
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00015675 RMS(Int)=  0.00016898 XScale=  2.52741880
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00015708 RMS(Int)=  0.00011715 XScale=  1.68577598
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00015764 RMS(Int)=  0.00006922 XScale=  1.26492073
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00015901 RMS(Int)=  0.00004187 XScale=  1.01225139
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000912 RMS(Int)=  0.00004180 XScale=  1.01224043
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39523   0.00003   0.00000   0.00000   0.00000  -6.39523
    Y1       -5.00424   0.00027   0.00000   0.00000  -0.00007  -5.00431
    Z1        5.81251   0.00010   0.00000   0.00000   0.00000   5.81252
    X8       -3.86641  -0.00008   0.00000   0.00000  -0.00001  -3.86642
    Y8        7.95290  -0.00011   0.00000   0.00000   0.00008   7.95299
    Z8        5.10348   0.00016   0.00000   0.00000   0.00000   5.10348
   X15        9.87685   0.00031   0.00000   0.00000   0.00001   9.87686
   Y15        0.52825  -0.00004   0.00000   0.00000  -0.00002   0.52823
   Z15        4.60240   0.00014   0.00000   0.00000   0.00000   4.60240
    R1        2.93688  -0.00006  -0.00026  -0.00008   0.00108   2.93796
    R2        2.06927   0.00002   0.00020  -0.00012   0.00008   2.06935
    R3        2.07156   0.00000   0.00007   0.00011   0.00019   2.07175
    R4        2.07391   0.00002  -0.00024   0.00007  -0.00016   2.07375
    R5        2.83760   0.00029  -0.00214   0.00318  -0.00027   2.83733
    R6        2.06973  -0.00007  -0.00062   0.00002  -0.00060   2.06914
    R7        2.07536   0.00016   0.00035   0.00059   0.00095   2.07631
    R8        2.61894  -0.00035   0.00068  -0.00189  -0.00299   2.61595
    R9        2.64815   0.00031   0.00296  -0.00100   0.00248   2.65064
   R10        2.66816  -0.00051  -0.00025  -0.00136  -0.00305   2.66511
   R11        2.03684   0.00004   0.00046  -0.00124  -0.00078   2.03606
   R12        2.57700   0.00040  -0.00901   0.00549  -0.00322   2.57378
   R13        1.91731  -0.00027   0.00120  -0.00134  -0.00015   1.91717
   R14        2.54405   0.00004   0.00790  -0.00377   0.00381   2.54786
   R15        2.03542   0.00022   0.00023   0.00119   0.00142   2.03684
   R16        3.90012  -0.00136  -0.03744  -0.00798  -0.04756   3.85256
   R17        2.93705  -0.00008   0.00011  -0.00030   0.00015   2.93721
   R18        2.07108   0.00016  -0.00104   0.00090  -0.00015   2.07093
   R19        2.06943   0.00000   0.00057  -0.00029   0.00029   2.06972
   R20        2.07394  -0.00005  -0.00012  -0.00014  -0.00026   2.07368
   R21        2.83870  -0.00001  -0.00061   0.00241  -0.00003   2.83867
   R22        2.06993   0.00000  -0.00051   0.00030  -0.00021   2.06972
   R23        2.07529   0.00009  -0.00012   0.00046   0.00033   2.07562
   R24        2.61762  -0.00028   0.00163  -0.00251  -0.00466   2.61296
   R25        2.65027   0.00016   0.00224  -0.00032   0.00309   2.65336
   R26        2.66693  -0.00056  -0.00179  -0.00004  -0.00419   2.66274
   R27        2.03802  -0.00007   0.00037  -0.00098  -0.00061   2.03742
   R28        2.57851   0.00011  -0.00737   0.00456  -0.00150   2.57701
   R29        1.91756  -0.00023   0.00145  -0.00132   0.00013   1.91769
   R30        2.54560  -0.00012   0.00814  -0.00390   0.00394   2.54954
   R31        2.03639   0.00019   0.00064   0.00087   0.00151   2.03790
   R32        3.89122  -0.00145  -0.04102  -0.00400  -0.04813   3.84308
   R33        2.91859   0.00004  -0.00303   0.00087  -0.00216   2.91643
   R34        2.07344  -0.00005  -0.00014  -0.00020  -0.00034   2.07310
   R35        2.07382  -0.00011   0.00007  -0.00048  -0.00041   2.07341
   R36        2.06777   0.00010   0.00019   0.00025   0.00044   2.06821
   R37        2.84367  -0.00016   0.00027  -0.00022   0.00025   2.84391
   R38        2.07742   0.00006   0.00026   0.00014   0.00040   2.07782
   R39        2.07757   0.00004   0.00027   0.00003   0.00029   2.07786
   R40        2.61636  -0.00053   0.00116  -0.00097   0.00041   2.61677
   R41        2.65032   0.00063  -0.00232   0.00347   0.00112   2.65144
   R42        2.66730   0.00006   0.00430   0.00056   0.00509   2.67239
   R43        2.03565   0.00025   0.00048   0.00129   0.00177   2.03742
   R44        2.58211  -0.00018  -0.00538  -0.00035  -0.00581   2.57630
   R45        1.91839  -0.00011   0.00095  -0.00055   0.00040   1.91879
   R46        2.54462   0.00017   0.00426  -0.00016   0.00409   2.54871
   R47        2.03789   0.00003  -0.00009   0.00027   0.00018   2.03807
   R48        3.88802  -0.00117  -0.04229  -0.00044  -0.04252   3.84549
   R49        3.85211   0.00413   0.11799   0.00995   0.12794   3.98005
   R50        1.84994  -0.00099   0.00280  -0.00368  -0.00088   1.84906
   R51        1.82819   0.01042  -0.04294   0.05830   0.01536   1.84355
    A1        1.91666   0.00009  -0.00187   0.00157  -0.00029   1.91637
    A2        1.94082  -0.00002   0.00117  -0.00042   0.00074   1.94156
    A3        1.95203   0.00006   0.00101   0.00039   0.00140   1.95343
    A4        1.88597  -0.00006  -0.00116  -0.00028  -0.00144   1.88453
    A5        1.87609  -0.00007   0.00004  -0.00078  -0.00074   1.87535
    A6        1.88988  -0.00002   0.00074  -0.00054   0.00020   1.89008
    A7        1.95503   0.00035   0.00165   0.00287   0.00046   1.95548
    A8        1.91513  -0.00019   0.00205  -0.00305  -0.00075   1.91438
    A9        1.91317  -0.00007  -0.00076  -0.00035   0.00087   1.91404
   A10        1.89631  -0.00001   0.00547  -0.00097   0.00576   1.90207
   A11        1.92291  -0.00013  -0.00676   0.00222  -0.00330   1.91961
   A12        1.85873   0.00002  -0.00172  -0.00095  -0.00319   1.85554
   A13        2.30879   0.00050   0.00617   0.00413   0.00823   2.31702
   A14        2.14461   0.00005  -0.01273   0.00595  -0.00546   2.13916
   A15        1.82730  -0.00055   0.00772  -0.01025  -0.00202   1.82529
   A16        1.91398   0.00069  -0.00907   0.01109   0.00162   1.91560
   A17        2.22531  -0.00005   0.00693  -0.00334   0.00378   2.22909
   A18        2.14378  -0.00064   0.00239  -0.00787  -0.00531   2.13847
   A19        1.91093   0.00023  -0.00276   0.00585   0.00269   1.91362
   A20        2.18441  -0.00028   0.00373  -0.00625  -0.00234   2.18207
   A21        2.18771   0.00005  -0.00106   0.00060  -0.00025   2.18745
   A22        1.91582  -0.00031  -0.00048  -0.00171  -0.00335   1.91246
   A23        2.16268   0.00046  -0.00110   0.00564   0.00520   2.16788
   A24        2.20423  -0.00015   0.00158  -0.00424  -0.00211   2.20212
   A25        1.85664  -0.00006   0.00448  -0.00459   0.00109   1.85773
   A26        2.14494   0.00368   0.03887   0.01914   0.05389   2.19883
   A27        2.26855  -0.00365  -0.03994  -0.01699  -0.05451   2.21404
   A28        1.93998  -0.00003   0.00124  -0.00031   0.00093   1.94091
   A29        1.91636   0.00005  -0.00350   0.00168  -0.00183   1.91454
   A30        1.95168   0.00002   0.00104  -0.00009   0.00095   1.95263
   A31        1.88652  -0.00003  -0.00047  -0.00026  -0.00073   1.88579
   A32        1.88974   0.00001   0.00251  -0.00094   0.00157   1.89131
   A33        1.87729  -0.00003  -0.00087  -0.00011  -0.00098   1.87631
   A34        1.95912  -0.00008   0.00421   0.00396   0.00389   1.96301
   A35        1.91049  -0.00002  -0.00001  -0.00248  -0.00264   1.90785
   A36        1.91527   0.00003  -0.00125  -0.00011   0.00115   1.91642
   A37        1.89541   0.00003   0.00006  -0.00126   0.00014   1.89555
   A38        1.92270   0.00004  -0.00309   0.00058  -0.00122   1.92148
   A39        1.85796   0.00000  -0.00010  -0.00100  -0.00166   1.85630
   A40        2.30341   0.00010  -0.00318   0.00260  -0.00543   2.29798
   A41        2.14996   0.00035  -0.00327   0.00784   0.00870   2.15867
   A42        1.82709  -0.00046   0.00744  -0.01033  -0.00239   1.82470
   A43        1.91489   0.00035  -0.00631   0.00856   0.00250   1.91739
   A44        2.22303   0.00007  -0.00449   0.00079  -0.00485   2.21818
   A45        2.14523  -0.00042   0.01125  -0.00930   0.00080   2.14602
   A46        1.91081   0.00035  -0.00511   0.00869   0.00291   1.91373
   A47        2.18446  -0.00024   0.00461  -0.00622  -0.00131   2.18316
   A48        2.18772  -0.00010   0.00038  -0.00217  -0.00147   2.18625
   A49        1.91449  -0.00048   0.00285  -0.00559  -0.00478   1.90971
   A50        2.16669   0.00050  -0.00164   0.00631   0.00571   2.17240
   A51        2.20176  -0.00003  -0.00108  -0.00114  -0.00124   2.20052
   A52        1.85738   0.00024   0.00100  -0.00073   0.00178   1.85916
   A53        2.16229   0.00177   0.01996   0.00503   0.01571   2.17800
   A54        2.25937  -0.00206  -0.02067  -0.00630  -0.01962   2.23975
   A55        1.94707   0.00003   0.00139  -0.00014   0.00124   1.94831
   A56        1.94605   0.00003   0.00138  -0.00002   0.00136   1.94740
   A57        1.91639   0.00001  -0.00202   0.00106  -0.00096   1.91544
   A58        1.90041  -0.00003   0.00166  -0.00120   0.00046   1.90087
   A59        1.87550  -0.00004  -0.00118  -0.00016  -0.00134   1.87416
   A60        1.87570  -0.00002  -0.00141   0.00046  -0.00094   1.87476
   A61        1.96357  -0.00022   0.00363   0.00075   0.00480   1.96837
   A62        1.90954   0.00018  -0.00028   0.00071   0.00056   1.91010
   A63        1.91081   0.00004   0.00084   0.00000   0.00050   1.91131
   A64        1.90967   0.00002  -0.00215  -0.00084  -0.00313   1.90653
   A65        1.91112   0.00005  -0.00180  -0.00049  -0.00241   1.90871
   A66        1.85602  -0.00005  -0.00048  -0.00019  -0.00063   1.85539
   A67        2.28928  -0.00014   0.00639   0.00079   0.00758   2.29686
   A68        2.16824   0.00007  -0.00502  -0.00224  -0.00760   2.16064
   A69        1.82566   0.00006  -0.00137   0.00144   0.00001   1.82568
   A70        1.91729  -0.00014   0.00165  -0.00379  -0.00218   1.91511
   A71        2.23248   0.00012  -0.00313   0.00310  -0.00005   2.23243
   A72        2.13335   0.00002   0.00143   0.00059   0.00199   2.13534
   A73        1.91130   0.00007   0.00243   0.00077   0.00327   1.91456
   A74        2.18704  -0.00004  -0.00312   0.00044  -0.00271   2.18433
   A75        2.18485  -0.00003   0.00069  -0.00120  -0.00055   2.18429
   A76        1.91385  -0.00036   0.00241  -0.00364  -0.00114   1.91271
   A77        2.16068   0.00027  -0.00215   0.00281   0.00062   2.16130
   A78        2.20866   0.00009  -0.00027   0.00084   0.00052   2.20918
   A79        1.85667   0.00037  -0.00515   0.00529   0.00005   1.85672
   A80        2.05260  -0.00085   0.00213  -0.00151   0.00118   2.05379
   A81        2.37168   0.00049   0.00339  -0.00406  -0.00112   2.37056
   A82        1.88982  -0.00062   0.01555   0.00724   0.00704   1.89686
   A83        1.83097   0.00233   0.04275   0.02243   0.06592   1.89689
   A84        1.85765  -0.00001  -0.01192  -0.00203  -0.01111   1.84654
   A85        1.82497   0.00203   0.05124   0.02506   0.07537   1.90034
   A86        1.83606  -0.00004  -0.01947  -0.00933  -0.02441   1.81165
   A87        2.20839  -0.00352  -0.06631  -0.03806  -0.10561   2.10278
   A88        2.24833  -0.00252  -0.02907  -0.01357  -0.04978   2.19854
   A89        2.10469   0.00176   0.05324   0.00894   0.05502   2.15971
   A90        1.91794   0.00108   0.00029   0.01363   0.00667   1.92461
    D1        3.12350   0.00002   0.00647  -0.00080   0.00531   3.12881
    D2        1.01582  -0.00007  -0.00290   0.00063  -0.00176   1.01406
    D3       -1.01960   0.00005  -0.00157   0.00374   0.00203  -1.01757
    D4        1.03694   0.00004   0.00840  -0.00120   0.00683   1.04377
    D5       -1.07074  -0.00005  -0.00097   0.00022  -0.00023  -1.07097
    D6       -3.10615   0.00007   0.00036   0.00334   0.00355  -3.10260
    D7       -1.07834   0.00003   0.00593  -0.00048   0.00508  -1.07327
    D8        3.09716  -0.00006  -0.00344   0.00094  -0.00198   3.09517
    D9        1.06174   0.00006  -0.00211   0.00406   0.00180   1.06355
   D10       -1.84068  -0.00006  -0.03231  -0.00771  -0.03790  -1.87858
   D11        1.21294  -0.00008  -0.01298  -0.01132  -0.02341   1.18953
   D12        0.27787  -0.00008  -0.02499  -0.01035  -0.03462   0.24325
   D13       -2.95169  -0.00009  -0.00567  -0.01396  -0.02014  -2.97183
   D14        2.30796  -0.00013  -0.02766  -0.01082  -0.03699   2.27096
   D15       -0.92160  -0.00015  -0.00833  -0.01443  -0.02251  -0.94411
   D16        3.05266   0.00011   0.01007   0.01149   0.01804   3.07070
   D17       -0.10494   0.00025   0.02418   0.00249   0.02655  -0.07840
   D18       -0.01259   0.00011  -0.00579   0.01412   0.00567  -0.00692
   D19        3.11300   0.00025   0.00833   0.00512   0.01417   3.12717
   D20       -3.06807   0.00002  -0.01615   0.00667  -0.00663  -3.07470
   D21        0.09086  -0.00008  -0.01029  -0.00618  -0.01525   0.07562
   D22        0.00628   0.00005  -0.00112   0.00435   0.00489   0.01116
   D23       -3.11797  -0.00005   0.00474  -0.00850  -0.00373  -3.12170
   D24        0.01443  -0.00023   0.01064  -0.02753  -0.01414   0.00029
   D25       -2.96987   0.00039  -0.00382  -0.01086  -0.01057  -2.98044
   D26       -3.11205  -0.00037  -0.00277  -0.01907  -0.02221  -3.13426
   D27        0.18684   0.00025  -0.01724  -0.00240  -0.01864   0.16819
   D28        0.00262  -0.00020   0.00803  -0.02223  -0.01415  -0.01153
   D29       -3.10826  -0.00003   0.00796  -0.01185  -0.00600  -3.11427
   D30        3.12683  -0.00011   0.00220  -0.00943  -0.00553   3.12130
   D31        0.01594   0.00007   0.00213   0.00095   0.00262   0.01857
   D32       -0.01027   0.00026  -0.01131   0.03017   0.01712   0.00685
   D33        2.95882   0.00053   0.01574   0.01650   0.02692   2.98574
   D34        3.09970   0.00010  -0.01130   0.01970   0.00893   3.10863
   D35       -0.21439   0.00036   0.01575   0.00603   0.01873  -0.19566
   D36        1.48615  -0.00237  -0.13587  -0.12302  -0.26224   1.22391
   D37       -2.85588   0.00074  -0.05406  -0.08139  -0.13769  -2.99356
   D38       -0.48018  -0.00203  -0.11498  -0.11464  -0.23215  -0.71233
   D39       -1.45803  -0.00219  -0.16183  -0.10458  -0.26646  -1.72449
   D40        0.48313   0.00092  -0.08003  -0.06296  -0.14190   0.34122
   D41        2.85882  -0.00185  -0.14095  -0.09621  -0.23636   2.62246
   D42       -1.03907   0.00000  -0.00457   0.00259  -0.00141  -1.04048
   D43        1.06698  -0.00002  -0.00176   0.00189  -0.00051   1.06647
   D44        3.10000  -0.00002  -0.00262  -0.00081  -0.00337   3.09662
   D45       -3.12557   0.00002  -0.00251   0.00203   0.00009  -3.12547
   D46       -1.01952   0.00000   0.00030   0.00133   0.00100  -1.01853
   D47        1.01350   0.00000  -0.00055  -0.00137  -0.00187   1.01163
   D48        1.07520   0.00002   0.00024   0.00111   0.00192   1.07712
   D49       -3.10194  -0.00001   0.00305   0.00041   0.00282  -3.09911
   D50       -1.06892   0.00000   0.00219  -0.00229  -0.00004  -1.06896
   D51        1.76512  -0.00014   0.00907  -0.00727  -0.00110   1.76402
   D52       -1.28443  -0.00001  -0.00702  -0.00869  -0.01749  -1.30193
   D53       -0.34962  -0.00009   0.00636  -0.00583  -0.00037  -0.34999
   D54        2.88402   0.00004  -0.00973  -0.00725  -0.01677   2.86725
   D55       -2.37814  -0.00012   0.00817  -0.00423   0.00222  -2.37592
   D56        0.85549   0.00000  -0.00792  -0.00565  -0.01417   0.84132
   D57       -3.05168   0.00012  -0.00898  -0.01881  -0.02483  -3.07651
   D58        0.08105  -0.00056  -0.06263  -0.01310  -0.07550   0.00555
   D59        0.01031   0.00004   0.00456  -0.01696  -0.01025   0.00006
   D60       -3.14015  -0.00064  -0.04909  -0.01125  -0.06092   3.08212
   D61        3.06847  -0.00030   0.01643  -0.00681   0.00744   3.07591
   D62       -0.09305   0.00001   0.00955   0.00902   0.01748  -0.07557
   D63       -0.00242  -0.00022   0.00447  -0.00826  -0.00489  -0.00732
   D64        3.11924   0.00009  -0.00241   0.00757   0.00514   3.12438
   D65       -0.01453   0.00015  -0.01193   0.03604   0.02169   0.00716
   D66        3.03734  -0.00045  -0.01016   0.01404  -0.00037   3.03697
   D67        3.13546   0.00079   0.03858   0.03058   0.06989  -3.07784
   D68       -0.09585   0.00019   0.04035   0.00858   0.04783  -0.04802
   D69       -0.00672   0.00033  -0.01234   0.03171   0.01893   0.01221
   D70        3.11251   0.00025  -0.00636   0.01221   0.00743   3.11994
   D71       -3.12834   0.00003  -0.00548   0.01591   0.00887  -3.11947
   D72       -0.00911  -0.00005   0.00050  -0.00360  -0.00263  -0.01173
   D73        0.01282  -0.00030   0.01470  -0.04106  -0.02454  -0.01172
   D74       -3.03230   0.00007   0.00977  -0.01823  -0.00398  -3.03627
   D75       -3.10585  -0.00022   0.00858  -0.02119  -0.01293  -3.11878
   D76        0.13222   0.00015   0.00365   0.00165   0.00764   0.13985
   D77       -0.98458   0.00295   0.17150   0.12813   0.30255  -0.68202
   D78       -2.92978  -0.00036   0.09578   0.08837   0.18423  -2.74555
   D79        0.99611   0.00264   0.15555   0.12454   0.28139   1.27749
   D80        2.04548   0.00240   0.17571   0.10129   0.27734   2.32282
   D81        0.10028  -0.00091   0.09999   0.06154   0.15902   0.25929
   D82       -2.25702   0.00209   0.15976   0.09770   0.25618  -2.00084
   D83       -1.06204   0.00001  -0.00173   0.00008  -0.00155  -1.06359
   D84        3.09473   0.00001  -0.00124   0.00015  -0.00118   3.09355
   D85        1.06713  -0.00006  -0.00098  -0.00002  -0.00102   1.06611
   D86        1.06698   0.00003   0.00237  -0.00158   0.00090   1.06788
   D87       -1.05943   0.00003   0.00287  -0.00151   0.00127  -1.05816
   D88       -3.08703  -0.00004   0.00313  -0.00168   0.00143  -3.08560
   D89       -3.13932   0.00003   0.00017  -0.00032  -0.00004  -3.13936
   D90        1.01745   0.00003   0.00067  -0.00025   0.00033   1.01778
   D91       -1.01015  -0.00004   0.00093  -0.00043   0.00049  -1.00966
   D92        0.03713  -0.00008   0.00568   0.00064   0.00600   0.04313
   D93       -3.10282  -0.00010   0.00546   0.00506   0.00999  -3.09282
   D94        2.16347   0.00001   0.00626   0.00146   0.00771   2.17119
   D95       -0.97647  -0.00001   0.00603   0.00587   0.01171  -0.96477
   D96       -2.09187   0.00000   0.00343   0.00047   0.00383  -2.08804
   D97        1.05137  -0.00003   0.00321   0.00489   0.00783   1.05920
   D98       -3.13577  -0.00020   0.00382  -0.00553  -0.00227  -3.13804
   D99        0.01805   0.00007   0.00862   0.00345   0.01199   0.03005
   D100       0.00442  -0.00018   0.00400  -0.00930  -0.00570  -0.00129
   D101      -3.12495   0.00009   0.00880  -0.00032   0.00856  -3.11639
   D102       3.13831   0.00013  -0.00074  -0.00079  -0.00097   3.13734
   D103      -0.00344   0.00004  -0.00162   0.00014  -0.00129  -0.00473
   D104      -0.00200   0.00011  -0.00092   0.00265   0.00211   0.00010
   D105       3.13943   0.00003  -0.00180   0.00358   0.00179   3.14122
   D106      -0.00526   0.00018  -0.00566   0.01263   0.00727   0.00201
   D107       3.07584   0.00030  -0.00064   0.00876   0.00876   3.08459
   D108       3.12492  -0.00007  -0.01017   0.00428  -0.00606   3.11887
   D109      -0.07716   0.00005  -0.00515   0.00041  -0.00458  -0.08174
   D110      -0.00125   0.00000  -0.00264   0.00526   0.00242   0.00117
   D111       3.14076  -0.00008  -0.00121   0.00045  -0.00111   3.13965
   D112       3.14050   0.00008  -0.00176   0.00433   0.00274  -3.13994
   D113      -0.00068   0.00001  -0.00034  -0.00048  -0.00079  -0.00147
   D114       0.00391  -0.00011   0.00500  -0.01077  -0.00583  -0.00192
   D115      -3.06063  -0.00019  -0.00120  -0.00610  -0.00786  -3.06849
   D116      -3.13811  -0.00003   0.00352  -0.00579  -0.00218  -3.14029
   D117       0.08053  -0.00011  -0.00268  -0.00112  -0.00420   0.07633
   D118      -1.04179  -0.00085  -0.04192  -0.02409  -0.06531  -1.10710
   D119       0.94543   0.00022   0.00994   0.00313   0.01098   0.95641
   D120       3.07430  -0.00044  -0.01573  -0.01382  -0.03061   3.04369
   D121       2.01638  -0.00071  -0.03543  -0.02895  -0.06317   1.95321
   D122      -2.27959   0.00036   0.01643  -0.00173   0.01312  -2.26647
   D123      -0.15072  -0.00030  -0.00925  -0.01868  -0.02847  -0.17918
   D124      -1.60422  -0.00098  -0.04212  -0.00559  -0.05500  -1.65922
   D125       1.35214   0.00158   0.10305   0.06364   0.16003   1.51217
   D126       2.67583  -0.00025  -0.04555  -0.00868  -0.04763   2.62821
   D127      -0.65099   0.00230   0.09962   0.06054   0.16741  -0.48358
   D128       0.55171  -0.00046  -0.04789  -0.00620  -0.05436   0.49735
   D129      -2.77511   0.00210   0.09728   0.06303   0.16067  -2.61444
         Item               Value     Threshold  Converged?
 Maximum Force            0.010419     0.000450     NO 
 RMS     Force            0.001002     0.000300     NO 
 Maximum Displacement     0.750755     0.001800     NO 
 RMS     Displacement     0.197276     0.001200     NO 
 Predicted change in Energy=-4.766582D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384208   -2.648166    3.075851
      2          6           0       -3.024383   -3.285094    1.704010
      3          6           0       -1.781016   -2.685600    1.113245
      4          6           0       -1.565783   -1.827791    0.048287
      5          7           0       -0.510295   -2.875827    1.675851
      6          6           0        0.410677   -2.150666    0.982341
      7          7           0       -0.196903   -1.497231   -0.028447
      8          6           0       -2.046023    4.208541    2.700643
      9          6           0       -2.267187    4.160253    1.162914
     10          6           0       -1.207746    3.364540    0.455165
     11          6           0       -1.206733    2.075409   -0.044893
     12          7           0        0.100764    3.826747    0.241496
     13          6           0        0.842179    2.847137   -0.350395
     14          7           0        0.069851    1.759189   -0.550652
     15          6           0        5.226608    0.279527    2.435484
     16          6           0        5.739100   -0.095789    1.028968
     17          6           0        4.632259   -0.203190    0.014968
     18          6           0        3.268744    0.016357    0.115581
     19          7           0        4.831328   -0.586282   -1.320041
     20          6           0        3.637911   -0.592622   -1.979093
     21          7           0        2.652596   -0.226920   -1.133836
     22         30           0        0.625886   -0.073795   -1.233890
     23          1           0       -4.301234   -3.101767    3.466299
     24          1           0       -3.554420   -1.569344    2.980503
     25          1           0       -2.594889   -2.807782    3.821334
     26          1           0       -3.854394   -3.145764    1.003607
     27          1           0       -2.898720   -4.370252    1.821730
     28          1           0       -2.293678   -1.446936   -0.648843
     29          1           0       -0.309553   -3.470303    2.473068
     30          1           0        1.466236   -2.144588    1.200338
     31          1           0       -2.050656    3.201815    3.133605
     32          1           0       -2.850276    4.784039    3.171333
     33          1           0       -1.096790    4.693003    2.962210
     34          1           0       -3.242664    3.709456    0.951253
     35          1           0       -2.304355    5.181407    0.760071
     36          1           0       -2.019181    1.367133   -0.018618
     37          1           0        0.439086    4.752531    0.482902
     38          1           0        1.875881    2.953936   -0.638525
     39          1           0        4.723647    1.254475    2.435774
     40          1           0        4.535941   -0.477040    2.828469
     41          1           0        6.069405    0.346215    3.130512
     42          1           0        6.278419   -1.052650    1.079264
     43          1           0        6.470249    0.653381    0.692531
     44          1           0        2.712862    0.346717    0.978295
     45          1           0        5.728387   -0.822568   -1.732894
     46          1           0        3.528238   -0.852060   -3.020163
     47          8           0       -0.368335   -0.243597   -3.082824
     48          1           0       -0.059365   -0.756872   -3.856461
     49          1           0       -1.206410    0.210246   -3.291118
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554703   0.000000
     3  C    2.534452   1.501452   0.000000
     4  C    3.625718   2.644365   1.384304   0.000000
     5  N    3.204873   2.547339   1.402657   2.204858   0.000000
     6  C    4.362505   3.688818   2.259826   2.209774   1.361985
     7  N    4.595676   3.767294   2.285847   1.410316   2.214356
     8  C    6.996138   7.622665   7.079494   6.610819   7.320992
     9  C    7.159723   7.503287   6.863274   6.131153   7.270227
    10  C    6.910688   7.005527   6.112765   5.220541   6.396772
    11  C    6.065690   5.924314   4.933385   3.920787   5.287790
    12  N    7.880552   7.904668   6.834596   5.898179   6.881517
    13  C    7.733037   7.534928   6.295599   5.273725   6.219902
    14  N    6.671344   6.332659   5.094154   3.987537   5.174675
    15  C    9.117435   9.017784   7.723153   7.501738   6.591309
    16  C    9.692220   9.350187   7.954017   7.571188   6.870372
    17  C    8.922481   8.424677   6.964099   6.407509   6.028879
    18  C    7.754009   7.281905   5.813431   5.174752   5.008024
    19  N    9.543075   8.839721   7.351946   6.658580   6.538373
    20  C    8.893137   8.074703   6.580873   5.719645   5.981576
    21  N    7.747704   7.045133   5.545395   4.664217   4.991486
    22  Zn   6.425116   5.680507   4.257199   3.086080   4.196294
    23  H    1.095052   2.183945   3.472975   4.559442   4.198568
    24  H    1.096321   2.203218   2.806713   3.552375   3.560297
    25  H    1.097381   2.212544   2.830382   4.031789   2.992200
    26  H    2.182401   1.094940   2.126656   2.808457   3.421663
    27  H    2.184971   1.098734   2.142257   3.374304   2.821199
    28  H    4.062703   3.073869   2.214060   1.077438   3.259814
    29  H    3.239254   2.827730   2.151762   3.186772   1.014521
    30  H    5.224744   4.660483   3.293163   3.258944   2.160439
    31  H    6.000331   6.713559   6.230266   5.920408   6.437041
    32  H    7.451971   8.203307   7.821415   7.424260   8.147731
    33  H    7.690121   8.303536   7.637448   7.157630   7.699733
    34  H    6.704723   7.038325   6.561966   5.855629   7.166369
    35  H    8.235966   8.549333   7.892301   7.083854   8.305199
    36  H    5.249921   5.061728   4.214556   3.227629   4.811515
    37  H    8.724177   8.836862   7.787937   6.892679   7.779222
    38  H    8.535144   8.271974   6.945931   5.931415   6.710910
    39  H    9.020955   9.009725   7.719062   7.399823   6.710516
    40  H    8.216067   8.142977   6.908233   6.839954   5.705016
    41  H    9.916658   9.895368   8.653923   8.516015   7.469273
    42  H    9.994919   9.587296   8.223271   7.949544   7.054539
    43  H   10.662587  10.328733   8.911182   8.434991   7.883541
    44  H    7.109384   6.828814   5.422924   4.888783   4.610870
    45  H   10.464045   9.720460   8.243940   7.575487   7.399768
    46  H    9.389851   8.436487   6.973888   6.026316   6.515975
    47  O    7.266823   6.262513   5.056287   3.707750   5.440016
    48  H    7.917609   6.789851   5.601969   4.320095   5.941363
    49  H    7.311062   6.361897   5.302311   3.928660   5.888905
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.348267   0.000000
     8  C    7.030466   6.589613   0.000000
     9  C    6.857934   6.141053   1.554302   0.000000
    10  C    5.771889   4.989238   2.541105   1.502159   0.000000
    11  C    4.640144   3.712651   3.576678   2.632477   1.382721
    12  N    6.031117   5.339121   3.286619   2.562699   1.404097
    13  C    5.190416   4.478490   4.416329   3.698991   2.262483
    14  N    4.213454   3.308795   4.587719   3.763397   2.284967
    15  C    5.586649   6.216293   8.270345   8.534426   7.405395
    16  C    5.711111   6.190178   9.051514   9.068212   7.782147
    17  C    4.748708   4.999724   8.442492   8.243772   6.857707
    18  C    3.689960   3.784495   7.245944   6.993949   5.600412
    19  N    5.224023   5.270783   9.298074   8.892894   7.431741
    20  C    4.648939   4.396491   8.789664   8.205621   6.713058
    21  N    3.633897   3.309867   7.513558   6.980445   5.506882
    22  Zn   3.044896   2.038687   6.399847   5.660539   4.247030
    23  H    5.410799   5.624350   7.688485   7.885421   7.774942
    24  H    4.478011   4.509091   5.978088   6.147266   6.018922
    25  H    4.186300   4.721090   7.126429   7.465125   7.166088
    26  H    4.379670   4.142468   7.761181   7.478134   7.049084
    27  H    4.072253   4.356285   8.665752   8.579183   8.034544
    28  H    3.235666   2.187209   6.577599   5.892685   5.054541
    29  H    2.117177   3.187990   7.876024   7.985876   7.182880
    30  H    1.077851   2.166798   7.412767   7.327405   6.168951
    31  H    6.271774   5.959531   1.095890   2.202070   2.812653
    32  H    7.969669   7.532153   1.095249   2.182394   3.477132
    33  H    7.282043   6.933457   1.097344   2.211586   2.839436
    34  H    6.905715   6.111143   2.177476   1.095251   2.122725
    35  H    7.821771   7.047505   2.186098   1.098372   2.143951
    36  H    4.391018   3.394904   3.933027   3.042868   2.207381
    37  H    6.921298   6.302815   3.374917   2.852564   2.153914
    38  H    5.552567   4.947880   5.301453   4.676045   3.297501
    39  H    5.684115   6.152730   7.390878   7.676944   6.599743
    40  H    4.819441   5.621616   8.080424   8.400065   7.306179
    41  H    6.547538   7.255614   8.997917   9.376411   8.320138
    42  H    5.970379   6.584411   9.980247  10.010431   8.714571
    43  H    6.683194   7.042432   9.444499   9.426674   8.146063
    44  H    3.396615   3.588928   6.366094   6.275191   4.975147
    45  H    6.116730   6.202369  10.266926   9.856136   8.392225
    46  H    5.236946   4.821129   9.455669   8.729740   7.230987
    47  O    4.557339   3.306086   7.488969   6.405141   5.122561
    48  H    5.057431   3.901377   8.461545   7.365238   6.074121
    49  H    5.143086   3.818324   7.252069   6.047000   4.897368
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204258   0.000000
    13  C    2.210642   1.363697   0.000000
    14  N    1.409061   2.214329   1.349157   0.000000
    15  C    7.124980   6.608376   5.794563   6.139915   0.000000
    16  C    7.356078   6.913555   5.877355   6.170619   1.543308
    17  C    6.268128   6.068457   4.878800   4.998643   2.538733
    18  C    4.929031   4.956918   3.757482   3.703276   3.047038
    19  N    6.720773   6.655183   5.351812   5.363288   3.874253
    20  C    5.859189   6.080564   4.722363   4.505831   4.772116
    21  N    4.623953   4.983533   3.652562   3.309880   4.429681
    22  Zn   3.064520   4.203183   3.059279   2.033672   5.895404
    23  H    6.979079   8.819368   8.741356   7.672755  10.162455
    24  H    5.286669   7.069677   7.066135   6.056693   8.990096
    25  H    6.381241   8.006170   7.822715   6.860927   8.522199
    26  H    5.947277   8.052329   7.733433   6.471011   9.810580
    27  H    6.920523   8.870447   8.414461   7.211841   9.381796
    28  H    3.735387   5.859846   5.325573   3.984363   8.309539
    29  H    6.156295   7.641676   7.014875   6.052637   6.686682
    30  H    5.148178   6.200059   5.264175   4.500592   4.641370
    31  H    3.476183   3.658339   4.542307   4.489039   7.873101
    32  H    4.514644   4.267199   5.457873   5.615160   9.277292
    33  H    3.988302   3.096259   4.259129   4.723189   7.729268
    34  H    2.794178   3.419945   4.373080   4.126986   9.257209
    35  H    3.391160   2.808669   4.072178   4.366512   9.140615
    36  H    1.078154   3.257534   3.238498   2.191078   7.727028
    37  H    3.186577   1.014797   2.118347   3.188207   6.836717
    38  H    3.259865   2.165012   1.078409   2.167231   5.275355
    39  H    6.480513   5.727346   5.036378   5.552594   1.097038
    40  H    6.910102   6.699687   5.899085   6.030351   1.097202
    41  H    8.124992   7.489006   6.759824   7.179284   1.094449
    42  H    8.189993   7.916679   6.841416   7.007809   2.172633
    43  H    7.842322   7.130500   6.129880   6.613124   2.173544
    44  H    4.404375   4.413223   3.393666   3.364263   2.906343
    45  H    7.703475   7.562044   6.265227   6.331051   4.340711
    46  H    6.312072   6.654114   5.294018   4.987740   5.824863
    47  O    3.912764   5.276254   4.299319   3.258075   7.875835
    48  H    4.885317   6.150484   5.108244   4.156397   8.282765
    49  H    3.743903   5.221795   4.449467   3.396795   8.612925
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.504935   0.000000
    18  C    2.636193   1.384737   0.000000
    19  N    2.565633   1.403081   2.205868   0.000000
    20  C    3.702738   2.262004   2.212419   1.363317   0.000000
    21  N    3.771131   2.288970   1.414166   2.216007   1.348719
    22  Zn   5.591599   4.198502   2.968822   4.237430   3.145919
    23  H   10.760334  10.006035   8.846161  10.613218   9.948775
    24  H    9.609858   8.813767   7.568209   9.475329   8.790973
    25  H    9.198239   8.573447   7.489363   9.301478   8.797709
    26  H   10.066684   9.036561   7.843895   9.348372   8.458704
    27  H    9.670132   8.794569   7.758279   9.162030   8.452473
    28  H    8.316620   7.067967   5.802250   7.208116   6.138662
    29  H    7.075237   6.413875   5.524377   7.009558   6.609482
    30  H    4.741763   3.898440   3.015861   4.483802   4.151332
    31  H    8.716880   8.122889   6.895770   9.030302   8.537988
    32  H   10.108404   9.530132   8.337315  10.393258   9.875826
    33  H    8.567343   8.092030   7.002301   9.019485   8.647063
    34  H    9.754898   8.843068   7.532315   9.423454   8.627695
    35  H    9.623840   8.812814   7.625782   9.408033   8.726567
    36  H    7.964202   6.834377   5.459374   7.241478   6.299746
    37  H    7.203787   6.508520   5.529307   7.144600   6.698101
    38  H    5.196713   4.241712   3.337382   4.661789   4.180903
    39  H    2.198514   2.827268   3.005491   4.184032   4.907305
    40  H    2.197988   2.828438   3.034631   4.160447   4.892082
    41  H    2.172777   3.474745   4.128234   4.712728   5.735996
    42  H    1.099535   2.136387   3.336106   2.840464   4.066627
    43  H    1.099556   2.137992   3.314861   2.876329   4.088060
    44  H    3.058839   2.216864   1.078155   3.262014   3.237934
    45  H    2.855907   2.154100   3.189122   1.015379   2.117447
    46  H    4.674967   3.294224   3.264104   2.158494   1.078500
    47  O    7.364065   5.882508   4.850332   5.501031   4.170138
    48  H    7.610955   6.107852   5.239400   5.511933   4.149860
    49  H    8.185164   6.722439   5.627628   6.401084   5.082662
                   21         22         23         24         25
    21  N    0.000000
    22  Zn   2.034948   0.000000
    23  H    8.819396   7.452308   0.000000
    24  H    7.566831   6.121498   1.772583   0.000000
    25  H    7.664898   6.588123   1.767509   1.778039   0.000000
    26  H    7.445081   5.875057   2.503288   2.546214   3.104862
    27  H    7.531247   6.341861   2.506133   3.101255   2.555785
    28  H    5.117547   3.278971   4.868587   3.844035   4.682425
    29  H    5.683627   5.113985   4.129872   3.794772   2.734871
    30  H    3.245501   3.304518   6.270125   5.357879   4.878748
    31  H    7.217192   6.080174   6.701562   5.004868   6.073254
    32  H    8.598010   7.422145   8.023604   6.395132   7.623875
    33  H    7.418971   6.580063   8.442808   6.727352   7.697024
    34  H    7.388961   5.835539   7.337492   5.663990   7.150620
    35  H    7.576823   6.338718   8.939920   7.215651   8.560542
    36  H    5.060654   3.248005   6.109295   4.469294   5.701455
    37  H    5.684047   5.125982   9.646827   7.883666   8.803889
    38  H    3.311565   3.329280   9.574856   7.940126   8.548423
    39  H    4.384735   5.658832  10.074091   8.763394   8.484261
    40  H    4.394247   5.652778   9.240762   8.165181   7.567488
    41  H    5.494337   6.989730  10.933960   9.813760   9.246347
    42  H    4.327382   6.185465  11.037476  10.028280   9.451721
    43  H    4.322617   6.196488  11.739666  10.519948  10.195381
    44  H    2.189473   3.070190   8.202423   6.852660   6.797497
    45  H    3.189696   5.181235  11.524741  10.437639  10.201346
    46  H    2.171584   3.495728  10.413261   9.310560   9.387418
    47  O    3.595116   2.106149   8.156460   6.976581   7.694152
    48  H    3.879209   2.795360   8.781503   7.721373   8.341682
    49  H    4.442623   2.769507   8.136956   6.929165   7.850053
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.755565   0.000000
    28  H    2.837682   3.874994   0.000000
    29  H    3.851044   2.817434   4.216288   0.000000
    30  H    5.417578   4.938881   4.247721   2.555540   0.000000
    31  H    6.934127   7.731521   5.998072   6.927114   6.685063
    32  H    8.281851   9.253367   7.329979   8.664699   8.397795
    33  H    8.537375   9.310759   7.222956   8.215751   7.511720
    34  H    6.882659   8.133739   5.481721   7.903670   7.517021
    35  H    8.473707   9.628841   6.776437   9.042438   8.251145
    36  H    4.977870   6.089175   2.896812   5.703693   5.095701
    37  H    9.004896   9.806047   6.868933   8.493304   7.009992
    38  H    8.528716   9.082588   6.062426   7.465185   5.435455
    39  H    9.746589   9.492896   8.127443   6.903479   4.867305
    40  H    8.991659   8.452503   7.725030   5.706553   3.854169
    41  H   10.733100  10.216909   9.350940   7.462516   5.578426
    42  H   10.347016   9.786604   8.753437   7.154656   4.936000
    43  H   11.005840  10.690629   9.111368   8.132699   5.755575
    44  H    7.438207   7.379094   5.561494   5.093033   2.794635
    45  H   10.233053   9.982404   8.119023   7.820316   5.340181
    46  H    8.715220   8.782220   6.314407   7.194402   4.871870
    47  O    6.105252   6.891065   3.328548   6.425186   5.032385
    48  H    6.612815   7.304814   3.969529   6.891171   5.461175
    49  H    6.059644   7.070084   3.303032   6.897581   5.732491
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.773202   0.000000
    33  H    1.778448   1.768256   0.000000
    34  H    2.537961   2.497489   3.100982   0.000000
    35  H    3.101099   2.504019   2.558548   1.756022   0.000000
    36  H    3.647405   4.747815   4.560433   2.814967   3.903379
    37  H    3.953449   4.248358   2.917092   3.855209   2.790560
    38  H    5.450514   6.340414   4.982612   5.412736   4.938833
    39  H    7.083098   8.388276   6.780715   8.467163   8.223235
    40  H    7.550519   9.074839   7.646888   9.030913   9.115149
    41  H    8.607547   9.962763   8.383153  10.137810   9.955799
    42  H    9.575713  11.035251   9.536862  10.646364  10.612699
    43  H    9.222754  10.491852   8.872997  10.185637   9.874272
    44  H    5.957185   7.446324   6.110611   6.839374   6.970962
    45  H   10.019581  11.361292   9.952316  10.403060  10.333806
    46  H    9.242663  10.525477   9.376961   9.078804   9.203914
    47  O    7.303770   8.399501   7.838565   6.337363   6.924355
    48  H    8.276320   9.374474   8.790430   7.293531   7.849555
    49  H    7.137178   8.086108   7.694884   5.864172   6.506156
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.213729   0.000000
    38  H    4.251322   2.560649   0.000000
    39  H    7.176522   5.865796   4.522085   0.000000
    40  H    7.380820   7.045162   5.555858   1.785381   0.000000
    41  H    8.739824   7.624038   6.212206   1.765974   1.766491
    42  H    8.712684   8.255518   6.195634   3.095200   2.535207
    43  H    8.549011   7.295334   5.307775   2.539848   3.095421
    44  H    4.942400   4.982636   3.179974   2.644149   2.724947
    45  H    8.231546   7.998012   5.504674   4.764600   4.727299
    46  H    6.686400   7.295599   4.784150   5.969400   5.946646
    47  O    3.835244   6.190931   4.608180   7.656855   7.684387
    48  H    4.804302   7.030793   5.279241   8.155669   8.116861
    49  H    3.564862   6.130517   4.905568   8.309830   8.419994
                   41         42         43         44         45
    41  H    0.000000
    42  H    2.491612   0.000000
    43  H    2.489735   1.759803   0.000000
    44  H    3.987282   3.831660   3.780696   0.000000
    45  H    5.013489   2.874667   2.934531   4.220328   0.000000
    46  H    6.761967   4.940550   4.970501   4.253184   2.549233
    47  O    8.966489   7.883964   7.862831   5.131758   6.271168
    48  H    9.359296   8.038431   8.081955   5.681375   6.165381
    49  H    9.705323   8.758870   8.660076   5.797172   7.182352
                   46         47         48         49
    46  H    0.000000
    47  O    3.944292   0.000000
    48  H    3.685017   0.978483   0.000000
    49  H    4.859917   0.975566   1.603322   0.000000
 Stoichiometry    C15H26N6OZn(2+)
 Framework group  C1[X(C15H26N6OZn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.504450   -2.942095    1.781035
      2          6           0       -3.820196   -3.516460    0.508635
      3          6           0       -2.484076   -2.881406    0.252031
      4          6           0       -2.040261   -1.976881   -0.697264
      5          7           0       -1.378101   -3.084538    1.090483
      6          6           0       -0.333423   -2.322332    0.663055
      7          7           0       -0.698131   -1.631456   -0.435809
      8          6           0       -3.242972    3.935759    2.004049
      9          6           0       -3.095181    3.951538    0.456870
     10          6           0       -1.884386    3.196140   -0.011992
     11          6           0       -1.741831    1.929696   -0.548383
     12          7           0       -0.571143    3.678434    0.107479
     13          6           0        0.306763    2.731584   -0.331183
     14          7           0       -0.376447    1.646556   -0.750901
     15          6           0        3.959463    0.085055    3.306210
     16          6           0        4.795377   -0.225135    2.046516
     17          6           0        3.960382   -0.298566    0.796628
     18          6           0        2.607642   -0.095389    0.581424
     19          7           0        4.475045   -0.622313   -0.467865
     20          6           0        3.470530   -0.610753   -1.389521
     21          7           0        2.307388   -0.290206   -0.786699
     22         30           0        0.358637   -0.150544   -1.355800
     23          1           0       -5.479022   -3.419972    1.925888
     24          1           0       -4.667429   -1.861696    1.691059
     25          1           0       -3.909873   -3.126670    2.684726
     26          1           0       -4.464545   -3.354439   -0.361686
     27          1           0       -3.705653   -4.604535    0.609576
     28          1           0       -2.590629   -1.572820   -1.530751
     29          1           0       -1.359580   -3.710887    1.888353
     30          1           0        0.640909   -2.316438    1.123930
     31          1           0       -3.330672    2.911391    2.383460
     32          1           0       -4.145926    4.483536    2.294193
     33          1           0       -2.391087    4.416787    2.501108
     34          1           0       -3.984936    3.501776    0.003412
     35          1           0       -3.055456    4.988666    0.097416
     36          1           0       -2.524370    1.213914   -0.742561
     37          1           0       -0.316351    4.595918    0.458362
     38          1           0        1.377074    2.859616   -0.362911
     39          1           0        3.452559    1.054688    3.226497
     40          1           0        3.209877   -0.693639    3.494909
     41          1           0        4.613680    0.129196    4.182492
     42          1           0        5.325373   -1.178552    2.184639
     43          1           0        5.571133    0.544096    1.921978
     44          1           0        1.858349    0.192832    1.301082
     45          1           0        5.448284   -0.832877   -0.666521
     46          1           0        3.613720   -0.826252   -2.436526
     47          8           0       -0.169311   -0.249533   -3.392301
     48          1           0        0.322480   -0.726458   -4.090952
     49          1           0       -0.943117    0.205527   -3.774233
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2020877      0.1546025      0.1207411
 Standard basis: LANL2DZ (5D, 7F)
 There are   270 symmetry adapted cartesian basis functions of A   symmetry.
 There are   268 symmetry adapted basis functions of A   symmetry.
   268 basis functions,   693 primitive gaussians,   270 cartesian basis functions
    88 alpha electrons       88 beta electrons
       nuclear repulsion energy      2027.6279292827 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12869 LenP2D=   50163.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   268 RedAO= T EigKep=  1.63D-03  NBF=   268
 NBsUse=   268 1.00D-06 EigRej= -1.00D+00 NBFU=   268
 Initial guess from the checkpoint file:  "crystal_high_re_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999949   -0.004137    0.003210   -0.008679 Ang=  -1.16 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1056.08566572     A.U. after   13 cycles
            NFock= 13  Conv=0.54D-08     -V/T= 1.9603
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12869 LenP2D=   50163.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000163932    0.000162899    0.000786841
      3        6           0.000495698   -0.000611032    0.000350251
      4        6           0.000456702    0.000758514    0.000078492
      5        7          -0.000115503   -0.000390274    0.001734111
      6        6           0.001152899   -0.001765164   -0.002929952
      7        7          -0.002660881    0.000018241    0.000730919
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000527860    0.000250299    0.000867371
     10        6           0.000967745    0.001099896   -0.000064671
     11        6          -0.000730147   -0.001443096    0.001159836
     12        7           0.000007712    0.001423445    0.001114040
     13        6          -0.001756820    0.000312797   -0.003650568
     14        7          -0.000557960    0.000517017    0.002293538
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000115704   -0.000169204   -0.000392534
     17        6          -0.000577170   -0.000132633    0.000579386
     18        6           0.000459504    0.000748068   -0.000775353
     19        7           0.001552262   -0.000271002   -0.000058489
     20        6          -0.001829018    0.000522876   -0.000085268
     21        7           0.002592523   -0.000493506   -0.000408736
     22       30          -0.002292323   -0.000678790   -0.001053308
     23        1           0.000011589    0.000001650    0.000076228
     24        1           0.000120145   -0.000057757   -0.000067046
     25        1           0.000085838   -0.000003835    0.000087855
     26        1           0.000178192    0.000439091   -0.000226329
     27        1          -0.000040730    0.000056658    0.000086253
     28        1          -0.000144961   -0.000162098   -0.000583117
     29        1          -0.000188030    0.000205927    0.000020531
     30        1           0.000071018    0.000233104    0.000156032
     31        1           0.000125103   -0.000192536   -0.000031900
     32        1           0.000058810   -0.000060343    0.000087712
     33        1           0.000060215   -0.000162406   -0.000020090
     34        1           0.000087806   -0.000226365   -0.000314951
     35        1           0.000121968    0.000092116    0.000213929
     36        1           0.000297610   -0.000415788   -0.001546067
     37        1          -0.000066241   -0.000118283    0.000080466
     38        1          -0.000141753    0.000196947    0.000216958
     39        1          -0.000101843   -0.000033085   -0.000083107
     40        1          -0.000103019    0.000097423   -0.000137554
     41        1           0.000016901    0.000021196   -0.000019714
     42        1           0.000060994    0.000014251    0.000067017
     43        1          -0.000022619    0.000065554    0.000044848
     44        1          -0.000188257   -0.000296419   -0.000176071
     45        1          -0.000171255    0.000043779    0.000098250
     46        1          -0.000171479   -0.000037732    0.000095135
     47        8           0.004979183   -0.002105446    0.000533052
     48        1          -0.000799532   -0.000425242    0.001249692
     49        1          -0.000717633    0.002594910    0.000069376
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004979183 RMS     0.000920699

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.003265373 RMS     0.000544815
 Search for a local minimum.
 Step number   4 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    3    4
 DE= -5.18D-03 DEPred=-4.77D-03 R= 1.09D+00
 TightC=F SS=  1.41D+00  RLast= 9.21D-01 DXNew= 1.4270D+00 2.7633D+00
 Trust test= 1.09D+00 RLast= 9.21D-01 DXMaxT set to 1.43D+00
 ITU=  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00449   0.00718
     Eigenvalues ---    0.00756   0.00833   0.00949   0.01160   0.01374
     Eigenvalues ---    0.01428   0.01433   0.01584   0.01674   0.01719
     Eigenvalues ---    0.01840   0.01862   0.01868   0.01908   0.01933
     Eigenvalues ---    0.02002   0.02065   0.02129   0.02159   0.02175
     Eigenvalues ---    0.02275   0.02285   0.02291   0.02756   0.03271
     Eigenvalues ---    0.03763   0.03930   0.04085   0.04463   0.05164
     Eigenvalues ---    0.05286   0.05312   0.05323   0.05363   0.05383
     Eigenvalues ---    0.05552   0.05567   0.05579   0.05785   0.07227
     Eigenvalues ---    0.09338   0.09382   0.09422   0.09619   0.10115
     Eigenvalues ---    0.11517   0.11656   0.12752   0.12823   0.12899
     Eigenvalues ---    0.13143   0.15338   0.15980   0.15988   0.15992
     Eigenvalues ---    0.15997   0.15999   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16016   0.16043
     Eigenvalues ---    0.16201   0.16904   0.19567   0.20539   0.22062
     Eigenvalues ---    0.22691   0.22729   0.22780   0.23008   0.23095
     Eigenvalues ---    0.23563   0.23673   0.24603   0.24860   0.24900
     Eigenvalues ---    0.24989   0.27370   0.27429   0.28015   0.31819
     Eigenvalues ---    0.31989   0.32155   0.33709   0.33716   0.33760
     Eigenvalues ---    0.33782   0.33843   0.33906   0.34021   0.34023
     Eigenvalues ---    0.34089   0.34097   0.34110   0.34205   0.34238
     Eigenvalues ---    0.34255   0.34392   0.35726   0.36001   0.36195
     Eigenvalues ---    0.36316   0.36339   0.36359   0.39400   0.39523
     Eigenvalues ---    0.40201   0.42781   0.42871   0.43059   0.45284
     Eigenvalues ---    0.45410   0.45422   0.45528   0.45577   0.45600
     Eigenvalues ---    0.48701   0.49455   0.49609   0.50152   0.53291
     Eigenvalues ---    0.54324   0.55000   0.551761000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-1.90370122D-03 EMin= 2.29995806D-03
 Quartic linear search produced a step of  0.37998.
 Iteration  1 RMS(Cart)=  0.12886326 RMS(Int)=  0.00459902
 Iteration  2 RMS(Cart)=  0.00901973 RMS(Int)=  0.00123284
 Iteration  3 RMS(Cart)=  0.00003511 RMS(Int)=  0.00123272
 New curvilinear step failed, DQL= 2.50D-04 SP=-2.43D-04.
 ITry= 1 IFail=1 DXMaxC= 6.15D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.12466289 RMS(Int)=  0.00419700
 Iteration  2 RMS(Cart)=  0.00738668 RMS(Int)=  0.00118606
 Iteration  3 RMS(Cart)=  0.00000016 RMS(Int)=  0.00118606
 ITry= 2 IFail=0 DXMaxC= 5.81D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39523   0.00048   0.00000   0.00000   0.00000  -6.39523
    Y1       -5.00431   0.00028  -0.00003   0.00000   0.00000  -5.00431
    Z1        5.81252   0.00045   0.00000   0.00000   0.00000   5.81252
    X8       -3.86642   0.00050   0.00000   0.00000   0.00000  -3.86642
    Y8        7.95299  -0.00064   0.00003   0.00000   0.00000   7.95299
    Z8        5.10348   0.00022   0.00000   0.00000   0.00000   5.10348
   X15        9.87686   0.00009   0.00000   0.00000   0.00000   9.87686
   Y15        0.52823  -0.00002  -0.00001   0.00000   0.00000   0.52823
   Z15        4.60240  -0.00042   0.00000   0.00000   0.00000   4.60240
    R1        2.93796  -0.00039   0.00041  -0.00168  -0.00003   2.93793
    R2        2.06935   0.00002   0.00003   0.00002   0.00081   2.07016
    R3        2.07175  -0.00007   0.00007  -0.00019  -0.00166   2.07009
    R4        2.07375   0.00012  -0.00006   0.00041   0.00075   2.07450
    R5        2.83733   0.00022  -0.00010   0.00120   0.00026   2.83759
    R6        2.06914   0.00007  -0.00023   0.00027   0.00009   2.06922
    R7        2.07631  -0.00005   0.00036  -0.00028   0.00018   2.07649
    R8        2.61595   0.00089  -0.00114   0.00243  -0.00023   2.61572
    R9        2.65064   0.00027   0.00094   0.00121   0.00254   2.65317
   R10        2.66511  -0.00069  -0.00116  -0.00208  -0.00391   2.66120
   R11        2.03606   0.00042  -0.00030   0.00129   0.00092   2.03698
   R12        2.57378   0.00111  -0.00122   0.00261   0.00155   2.57533
   R13        1.91717  -0.00014  -0.00006  -0.00020  -0.00021   1.91696
   R14        2.54786   0.00015   0.00145   0.00053   0.00185   2.54970
   R15        2.03684   0.00010   0.00054   0.00033   0.00089   2.03773
   R16        3.85256   0.00138  -0.01807   0.01526  -0.00555   3.84701
   R17        2.93721  -0.00021   0.00006  -0.00089  -0.00087   2.93633
   R18        2.07093   0.00016  -0.00006   0.00047  -0.00122   2.06971
   R19        2.06972  -0.00004   0.00011  -0.00014   0.00073   2.07045
   R20        2.07368  -0.00002  -0.00010  -0.00009   0.00094   2.07462
   R21        2.83867   0.00011  -0.00001   0.00102   0.00019   2.83886
   R22        2.06972   0.00008  -0.00008   0.00028   0.00024   2.06997
   R23        2.07562   0.00000   0.00013  -0.00006   0.00014   2.07576
   R24        2.61296   0.00211  -0.00177   0.00591   0.00129   2.61426
   R25        2.65336  -0.00055   0.00117  -0.00118   0.00109   2.65445
   R26        2.66274  -0.00010  -0.00159   0.00001  -0.00287   2.65987
   R27        2.03742   0.00001  -0.00023  -0.00002  -0.00017   2.03725
   R28        2.57701   0.00060  -0.00057   0.00122   0.00166   2.57867
   R29        1.91769  -0.00011   0.00005  -0.00011   0.00001   1.91770
   R30        2.54954  -0.00003   0.00150   0.00014   0.00162   2.55116
   R31        2.03790  -0.00017   0.00057  -0.00063   0.00009   2.03799
   R32        3.84308   0.00219  -0.01829   0.02481   0.00253   3.84561
   R33        2.91643   0.00028  -0.00082   0.00065  -0.00020   2.91622
   R34        2.07310   0.00002  -0.00013   0.00008  -0.00018   2.07292
   R35        2.07341  -0.00005  -0.00016  -0.00013  -0.00012   2.07329
   R36        2.06821   0.00000   0.00017  -0.00006   0.00007   2.06828
   R37        2.84391  -0.00016   0.00009   0.00013   0.00026   2.84417
   R38        2.07782   0.00002   0.00015   0.00006   0.00020   2.07802
   R39        2.07786   0.00002   0.00011   0.00004   0.00015   2.07801
   R40        2.61677  -0.00051   0.00016  -0.00016   0.00005   2.61682
   R41        2.65144   0.00044   0.00042   0.00106   0.00138   2.65282
   R42        2.67239  -0.00086   0.00193  -0.00162   0.00053   2.67291
   R43        2.03742  -0.00013   0.00067  -0.00051   0.00022   2.03764
   R44        2.57630   0.00129  -0.00221   0.00255   0.00008   2.57638
   R45        1.91879  -0.00020   0.00015  -0.00043  -0.00024   1.91855
   R46        2.54871  -0.00095   0.00155  -0.00190  -0.00016   2.54855
   R47        2.03807  -0.00007   0.00007  -0.00024  -0.00015   2.03792
   R48        3.84549   0.00149  -0.01616   0.01740  -0.00045   3.84504
   R49        3.98005  -0.00327   0.04861  -0.01549   0.03472   4.01477
   R50        1.84906  -0.00102  -0.00033  -0.00191  -0.00202   1.84705
   R51        1.84355   0.00181   0.00584  -0.00297   0.00323   1.84679
    A1        1.91637   0.00013  -0.00011   0.00117   0.00021   1.91657
    A2        1.94156  -0.00015   0.00028  -0.00117  -0.00020   1.94137
    A3        1.95343   0.00001   0.00053  -0.00014  -0.00013   1.95330
    A4        1.88453   0.00005  -0.00055   0.00088   0.00084   1.88537
    A5        1.87535  -0.00005  -0.00028  -0.00019  -0.00118   1.87417
    A6        1.89008   0.00002   0.00007  -0.00050   0.00047   1.89055
    A7        1.95548   0.00072   0.00017   0.00547   0.00273   1.95822
    A8        1.91438  -0.00011  -0.00029  -0.00192  -0.00220   1.91217
    A9        1.91404  -0.00026   0.00033   0.00002   0.00200   1.91605
   A10        1.90207  -0.00057   0.00219  -0.00729  -0.00373   1.89834
   A11        1.91961  -0.00004  -0.00125   0.00171   0.00089   1.92051
   A12        1.85554   0.00023  -0.00121   0.00174   0.00010   1.85564
   A13        2.31702  -0.00104   0.00313  -0.00539  -0.00320   2.31382
   A14        2.13916   0.00074  -0.00207   0.00357   0.00241   2.14156
   A15        1.82529   0.00030  -0.00077   0.00199   0.00117   1.82645
   A16        1.91560  -0.00003   0.00061  -0.00092  -0.00030   1.91530
   A17        2.22909   0.00011   0.00144   0.00106   0.00242   2.23151
   A18        2.13847  -0.00008  -0.00202  -0.00011  -0.00209   2.13638
   A19        1.91362  -0.00071   0.00102  -0.00310  -0.00203   1.91159
   A20        2.18207   0.00023  -0.00089   0.00063  -0.00020   2.18187
   A21        2.18745   0.00049  -0.00010   0.00237   0.00215   2.18960
   A22        1.91246   0.00026  -0.00127   0.00162  -0.00080   1.91166
   A23        2.16788  -0.00008   0.00197   0.00002   0.00229   2.17017
   A24        2.20212  -0.00016  -0.00080  -0.00029  -0.00079   2.20132
   A25        1.85773   0.00020   0.00042   0.00073   0.00162   1.85935
   A26        2.19883   0.00060   0.02048   0.00607   0.02278   2.22161
   A27        2.21404  -0.00077  -0.02071  -0.00331  -0.02146   2.19258
   A28        1.94091  -0.00018   0.00035  -0.00188  -0.00036   1.94056
   A29        1.91454   0.00024  -0.00069   0.00250   0.00121   1.91574
   A30        1.95263  -0.00003   0.00036  -0.00051  -0.00061   1.95202
   A31        1.88579   0.00001  -0.00028   0.00067   0.00094   1.88673
   A32        1.89131  -0.00003   0.00060  -0.00178  -0.00060   1.89071
   A33        1.87631  -0.00001  -0.00037   0.00110  -0.00055   1.87576
   A34        1.96301   0.00037   0.00148   0.00456   0.00376   1.96677
   A35        1.90785   0.00013  -0.00100   0.00146  -0.00036   1.90749
   A36        1.91642  -0.00025   0.00044  -0.00232   0.00015   1.91657
   A37        1.89555  -0.00041   0.00005  -0.00462  -0.00361   1.89193
   A38        1.92148   0.00002  -0.00046  -0.00009  -0.00010   1.92138
   A39        1.85630   0.00012  -0.00063   0.00080  -0.00011   1.85619
   A40        2.29798   0.00029  -0.00206   0.00109  -0.00406   2.29392
   A41        2.15867  -0.00067   0.00331  -0.00310   0.00338   2.16205
   A42        1.82470   0.00038  -0.00091   0.00279   0.00153   1.82624
   A43        1.91739  -0.00044   0.00095  -0.00195  -0.00034   1.91705
   A44        2.21818   0.00137  -0.00184   0.00958   0.00626   2.22444
   A45        2.14602  -0.00093   0.00030  -0.00718  -0.00666   2.13936
   A46        1.91373  -0.00064   0.00111  -0.00374  -0.00263   1.91109
   A47        2.18316   0.00026  -0.00050   0.00143   0.00094   2.18410
   A48        2.18625   0.00038  -0.00056   0.00215   0.00152   2.18777
   A49        1.90971   0.00089  -0.00182   0.00454   0.00085   1.91056
   A50        2.17240  -0.00070   0.00217  -0.00400  -0.00087   2.17153
   A51        2.20052  -0.00017  -0.00047   0.00054   0.00054   2.20107
   A52        1.85916  -0.00018   0.00068  -0.00100   0.00024   1.85940
   A53        2.17800  -0.00030   0.00597   0.00052   0.00046   2.17846
   A54        2.23975   0.00052  -0.00745   0.00470   0.00180   2.24155
   A55        1.94831  -0.00010   0.00047  -0.00121  -0.00056   1.94775
   A56        1.94740  -0.00007   0.00052  -0.00072  -0.00023   1.94718
   A57        1.91544   0.00004  -0.00036   0.00092   0.00048   1.91592
   A58        1.90087  -0.00002   0.00017  -0.00133  -0.00105   1.89982
   A59        1.87416   0.00007  -0.00051   0.00092   0.00043   1.87459
   A60        1.87476   0.00009  -0.00036   0.00159   0.00100   1.87576
   A61        1.96837  -0.00065   0.00182  -0.00078   0.00123   1.96960
   A62        1.91010   0.00015   0.00021  -0.00009   0.00023   1.91032
   A63        1.91131   0.00012   0.00019  -0.00070  -0.00059   1.91072
   A64        1.90653   0.00027  -0.00119   0.00126  -0.00009   1.90644
   A65        1.90871   0.00022  -0.00092   0.00003  -0.00092   1.90779
   A66        1.85539  -0.00007  -0.00024   0.00035   0.00008   1.85548
   A67        2.29686  -0.00051   0.00288   0.00078   0.00365   2.30051
   A68        2.16064   0.00057  -0.00289  -0.00077  -0.00363   2.15701
   A69        1.82568  -0.00006   0.00000   0.00000  -0.00002   1.82566
   A70        1.91511   0.00039  -0.00083   0.00077  -0.00015   1.91496
   A71        2.23243   0.00007  -0.00002   0.00170   0.00148   2.23391
   A72        2.13534  -0.00046   0.00075  -0.00210  -0.00116   2.13418
   A73        1.91456  -0.00059   0.00124  -0.00170  -0.00028   1.91429
   A74        2.18433   0.00028  -0.00103   0.00062  -0.00048   2.18385
   A75        2.18429   0.00031  -0.00021   0.00108   0.00076   2.18505
   A76        1.91271  -0.00010  -0.00043   0.00066   0.00017   1.91287
   A77        2.16130   0.00022   0.00023   0.00080   0.00095   2.16225
   A78        2.20918  -0.00012   0.00020  -0.00145  -0.00111   2.20806
   A79        1.85672   0.00036   0.00002   0.00030   0.00026   1.85698
   A80        2.05379  -0.00033   0.00045   0.00410   0.00421   2.05800
   A81        2.37056  -0.00003  -0.00043  -0.00404  -0.00412   2.36643
   A82        1.89686  -0.00031   0.00267   0.00730   0.00080   1.89766
   A83        1.89689   0.00061   0.02505   0.01082   0.03499   1.93188
   A84        1.84654   0.00060  -0.00422   0.00147  -0.00090   1.84564
   A85        1.90034   0.00084   0.02864   0.01403   0.04087   1.94121
   A86        1.81165   0.00011  -0.00928  -0.00476  -0.01108   1.80057
   A87        2.10278  -0.00181  -0.04013  -0.02702  -0.06498   2.03780
   A88        2.19854   0.00056  -0.01892   0.00391  -0.01852   2.18003
   A89        2.15971  -0.00132   0.02091  -0.00765   0.01090   2.17060
   A90        1.92461   0.00076   0.00254   0.00347   0.00253   1.92714
    D1        3.12881  -0.00020   0.00202  -0.00734  -0.00422   3.12459
    D2        1.01406   0.00013  -0.00067  -0.00041   0.00022   1.01428
    D3       -1.01757   0.00006   0.00077  -0.00142   0.00022  -1.01735
    D4        1.04377  -0.00025   0.00260  -0.00846  -0.00528   1.03850
    D5       -1.07097   0.00008  -0.00009  -0.00153  -0.00084  -1.07181
    D6       -3.10260   0.00001   0.00135  -0.00254  -0.00084  -3.10344
    D7       -1.07327  -0.00017   0.00193  -0.00689  -0.00565  -1.07891
    D8        3.09517   0.00016  -0.00075   0.00004  -0.00121   3.09396
    D9        1.06355   0.00009   0.00068  -0.00097  -0.00121   1.06233
   D10       -1.87858   0.00009  -0.01440  -0.00210  -0.01454  -1.89312
   D11        1.18953   0.00002  -0.00890   0.00182  -0.00611   1.18342
   D12        0.24325   0.00003  -0.01316  -0.00596  -0.01810   0.22515
   D13       -2.97183  -0.00004  -0.00765  -0.00204  -0.00967  -2.98150
   D14        2.27096  -0.00005  -0.01406  -0.00709  -0.01962   2.25134
   D15       -0.94411  -0.00012  -0.00855  -0.00317  -0.01119  -0.95530
   D16        3.07070  -0.00033   0.00686  -0.00890  -0.00293   3.06777
   D17       -0.07840  -0.00006   0.01009  -0.00458   0.00587  -0.07253
   D18       -0.00692  -0.00029   0.00215  -0.01242  -0.01034  -0.01726
   D19        3.12717  -0.00002   0.00538  -0.00810  -0.00154   3.12563
   D20       -3.07470  -0.00006  -0.00252  -0.01673  -0.01626  -3.09096
   D21        0.07562   0.00004  -0.00579  -0.00454  -0.00936   0.06625
   D22        0.01116  -0.00017   0.00186  -0.01407  -0.01004   0.00113
   D23       -3.12170  -0.00007  -0.00142  -0.00188  -0.00314  -3.12484
   D24        0.00029   0.00064  -0.00537   0.03432   0.02693   0.02722
   D25       -2.98044   0.00056  -0.00402   0.01263   0.00929  -2.97114
   D26       -3.13426   0.00038  -0.00844   0.03027   0.01868  -3.11559
   D27        0.16819   0.00031  -0.00708   0.00857   0.00105   0.16924
   D28       -0.01153   0.00058  -0.00538   0.03661   0.02763   0.01609
   D29       -3.11427  -0.00009  -0.00228   0.00069  -0.00280  -3.11707
   D30        3.12130   0.00048  -0.00210   0.02436   0.02068  -3.14121
   D31        0.01857  -0.00020   0.00100  -0.01156  -0.00976   0.00881
   D32        0.00685  -0.00074   0.00650  -0.04288  -0.03301  -0.02617
   D33        2.98574  -0.00049   0.01023  -0.01980  -0.01049   2.97525
   D34        3.10863  -0.00004   0.00339  -0.00607  -0.00182   3.10682
   D35       -0.19566   0.00020   0.00712   0.01701   0.02071  -0.17495
   D36        1.22391  -0.00093  -0.09965  -0.06641  -0.16028   1.06363
   D37       -2.99356   0.00025  -0.05232  -0.03932  -0.08878  -3.08234
   D38       -0.71233  -0.00119  -0.08821  -0.06482  -0.14757  -0.85990
   D39       -1.72449  -0.00115  -0.10125  -0.09310  -0.18431  -1.90880
   D40        0.34122   0.00003  -0.05392  -0.06601  -0.11281   0.22841
   D41        2.62246  -0.00141  -0.08981  -0.09151  -0.17161   2.45085
   D42       -1.04048   0.00018  -0.00053   0.00258   0.00246  -1.03802
   D43        1.06647  -0.00001  -0.00019   0.00072   0.00009   1.06656
   D44        3.09662   0.00007  -0.00128   0.00121  -0.00016   3.09646
   D45       -3.12547   0.00012   0.00004   0.00131   0.00072  -3.12475
   D46       -1.01853  -0.00006   0.00038  -0.00055  -0.00164  -1.02017
   D47        1.01163   0.00001  -0.00071  -0.00006  -0.00189   1.00973
   D48        1.07712  -0.00001   0.00073  -0.00139   0.00101   1.07813
   D49       -3.09911  -0.00019   0.00107  -0.00324  -0.00135  -3.10047
   D50       -1.06896  -0.00012  -0.00002  -0.00276  -0.00161  -1.07057
   D51        1.76402  -0.00004  -0.00042  -0.00194  -0.00433   1.75968
   D52       -1.30193  -0.00008  -0.00665  -0.01812  -0.02474  -1.32667
   D53       -0.34999  -0.00016  -0.00014  -0.00354  -0.00380  -0.35379
   D54        2.86725  -0.00020  -0.00637  -0.01972  -0.02421   2.84304
   D55       -2.37592  -0.00009   0.00084  -0.00180  -0.00156  -2.37748
   D56        0.84132  -0.00013  -0.00539  -0.01799  -0.02197   0.81935
   D57       -3.07651   0.00049  -0.00944   0.00891  -0.00036  -3.07687
   D58        0.00555   0.00035  -0.02869   0.01706  -0.01335  -0.00780
   D59        0.00006   0.00049  -0.00389   0.02263   0.01726   0.01733
   D60        3.08212   0.00034  -0.02315   0.03078   0.00427   3.08639
   D61        3.07591   0.00009   0.00283   0.02217   0.02207   3.09798
   D62       -0.07557  -0.00004   0.00664   0.00460   0.01043  -0.06515
   D63       -0.00732   0.00006  -0.00186   0.00967   0.00651  -0.00081
   D64        3.12438  -0.00008   0.00195  -0.00789  -0.00514   3.11925
   D65        0.00716  -0.00085   0.00824  -0.04678  -0.03481  -0.02765
   D66        3.03697  -0.00048  -0.00014  -0.00909  -0.00970   3.02728
   D67       -3.07784  -0.00081   0.02656  -0.05520  -0.02308  -3.10092
   D68       -0.04802  -0.00044   0.01817  -0.01751   0.00203  -0.04600
   D69        0.01221  -0.00059   0.00719  -0.03976  -0.02887  -0.01667
   D70        3.11994   0.00006   0.00282  -0.00668  -0.00257   3.11737
   D71       -3.11947  -0.00046   0.00337  -0.02215  -0.01720  -3.13667
   D72       -0.01173   0.00020  -0.00100   0.01093   0.00911  -0.00263
   D73       -0.01172   0.00087  -0.00933   0.05221   0.03847   0.02675
   D74       -3.03627   0.00055  -0.00151   0.01313   0.01228  -3.02400
   D75       -3.11878   0.00021  -0.00491   0.01858   0.01165  -3.10713
   D76        0.13985  -0.00011   0.00290  -0.02051  -0.01455   0.12531
   D77       -0.68202   0.00083   0.11496   0.06891   0.17728  -0.50474
   D78       -2.74555  -0.00019   0.07000   0.04381   0.10925  -2.63630
   D79        1.27749   0.00143   0.10692   0.07130   0.17145   1.44894
   D80        2.32282   0.00123   0.10539   0.11456   0.20789   2.53072
   D81        0.25929   0.00020   0.06042   0.08947   0.13987   0.39916
   D82       -2.00084   0.00183   0.09734   0.11696   0.20206  -1.79878
   D83       -1.06359   0.00009  -0.00059  -0.00036  -0.00078  -1.06437
   D84        3.09355   0.00007  -0.00045  -0.00139  -0.00166   3.09189
   D85        1.06611   0.00000  -0.00039  -0.00136  -0.00155   1.06456
   D86        1.06788  -0.00006   0.00034  -0.00347  -0.00269   1.06519
   D87       -1.05816  -0.00007   0.00048  -0.00450  -0.00357  -1.06174
   D88       -3.08560  -0.00014   0.00054  -0.00447  -0.00346  -3.08907
   D89       -3.13936   0.00004  -0.00002  -0.00135  -0.00128  -3.14064
   D90        1.01778   0.00003   0.00012  -0.00237  -0.00216   1.01562
   D91       -1.00966  -0.00004   0.00018  -0.00234  -0.00205  -1.01171
   D92        0.04313  -0.00001   0.00228   0.00279   0.00463   0.04775
   D93       -3.09282  -0.00005   0.00380  -0.00077   0.00287  -3.08995
   D94        2.17119  -0.00006   0.00293   0.00306   0.00568   2.17686
   D95       -0.96477  -0.00011   0.00445  -0.00051   0.00392  -0.96084
   D96       -2.08804   0.00013   0.00146   0.00419   0.00521  -2.08283
   D97        1.05920   0.00008   0.00297   0.00063   0.00346   1.06265
   D98       -3.13804   0.00008  -0.00086   0.00693   0.00520  -3.13284
   D99        0.03005  -0.00014   0.00456  -0.00881  -0.00340   0.02665
   D100      -0.00129   0.00012  -0.00217   0.00999   0.00669   0.00541
   D101      -3.11639  -0.00010   0.00325  -0.00575  -0.00190  -3.11829
   D102       3.13734  -0.00001  -0.00037  -0.00178  -0.00180   3.13554
   D103      -0.00473   0.00000  -0.00049   0.00000  -0.00043  -0.00516
   D104       0.00010  -0.00004   0.00080  -0.00454  -0.00316  -0.00306
   D105       3.14122  -0.00003   0.00068  -0.00276  -0.00180   3.13942
   D106       0.00201  -0.00016   0.00276  -0.01191  -0.00786  -0.00585
   D107       3.08459  -0.00008   0.00333  -0.00722  -0.00294   3.08166
   D108       3.11887   0.00006  -0.00230   0.00285   0.00019   3.11906
   D109      -0.08174   0.00014  -0.00174   0.00754   0.00512  -0.07662
   D110       0.00117  -0.00006   0.00092  -0.00283  -0.00169  -0.00052
   D111       3.13965   0.00005  -0.00042   0.00357   0.00269  -3.14085
   D112      -3.13994  -0.00007   0.00104  -0.00461  -0.00306   3.14018
   D113      -0.00147   0.00004  -0.00030   0.00179   0.00132  -0.00015
   D114      -0.00192   0.00013  -0.00222   0.00887   0.00574   0.00382
   D115      -3.06849   0.00005  -0.00299   0.00243  -0.00096  -3.06946
   D116      -3.14029   0.00002  -0.00083   0.00224   0.00122  -3.13907
   D117       0.07633  -0.00007  -0.00160  -0.00420  -0.00549   0.07084
   D118      -1.10710  -0.00031  -0.02482  -0.01874  -0.04112  -1.14822
   D119       0.95641   0.00014   0.00417   0.00415   0.00697   0.96338
   D120       3.04369  -0.00030  -0.01163  -0.00981  -0.02087   3.02282
   D121       1.95321  -0.00019  -0.02400  -0.01192  -0.03401   1.91920
   D122      -2.26647   0.00026   0.00499   0.01096   0.01408  -2.25239
   D123      -0.17918  -0.00018  -0.01082  -0.00299  -0.01376  -0.19295
   D124      -1.65922   0.00053  -0.02090   0.02430  -0.00254  -1.66176
   D125       1.51217   0.00081   0.06081   0.03664   0.09010   1.60227
   D126       2.62821   0.00060  -0.01810   0.01760   0.00155   2.62976
   D127      -0.48358   0.00088   0.06361   0.02994   0.09419  -0.38939
   D128       0.49735   0.00058  -0.02066   0.02072  -0.00206   0.49530
   D129      -2.61444   0.00085   0.06105   0.03305   0.09058  -2.52385
         Item               Value     Threshold  Converged?
 Maximum Force            0.003265     0.000450     NO 
 RMS     Force            0.000549     0.000300     NO 
 Maximum Displacement     0.581160     0.001800     NO 
 RMS     Displacement     0.126309     0.001200     NO 
 Predicted change in Energy=-1.405714D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384208   -2.648166    3.075851
      2          6           0       -3.134949   -3.205314    1.645988
      3          6           0       -1.880626   -2.652900    1.032571
      4          6           0       -1.658749   -1.747991    0.008916
      5          7           0       -0.599435   -2.964400    1.514991
      6          6           0        0.335289   -2.270947    0.806009
      7          7           0       -0.278407   -1.497265   -0.113368
      8          6           0       -2.046023    4.208541    2.700643
      9          6           0       -2.369110    4.081216    1.186107
     10          6           0       -1.312280    3.327904    0.429526
     11          6           0       -1.263564    2.019613   -0.017476
     12          7           0       -0.066156    3.870712    0.075063
     13          6           0        0.683093    2.918945   -0.553288
     14          7           0       -0.012178    1.763056   -0.608572
     15          6           0        5.226608    0.279527    2.435484
     16          6           0        5.732534   -0.099674    1.027751
     17          6           0        4.623068   -0.201994    0.015896
     18          6           0        3.261046    0.028359    0.112874
     19          7           0        4.822083   -0.591228   -1.318111
     20          6           0        3.629246   -0.594348   -1.978326
     21          7           0        2.644477   -0.222929   -1.135064
     22         30           0        0.619067   -0.063503   -1.246130
     23          1           0       -4.315203   -3.061943    3.478489
     24          1           0       -3.474806   -1.556520    3.066043
     25          1           0       -2.577426   -2.921249    3.768413
     26          1           0       -3.983178   -2.952886    1.001176
     27          1           0       -3.086928   -4.302639    1.677589
     28          1           0       -2.390144   -1.276051   -0.626890
     29          1           0       -0.403225   -3.617182    2.266261
     30          1           0        1.399187   -2.348020    0.963984
     31          1           0       -1.949795    3.223195    3.169036
     32          1           0       -2.853119    4.749034    3.207477
     33          1           0       -1.116216    4.765752    2.874504
     34          1           0       -3.322879    3.556933    1.062373
     35          1           0       -2.506198    5.079776    0.749450
     36          1           0       -2.014109    1.255843    0.107287
     37          1           0        0.222641    4.828937    0.243067
     38          1           0        1.673802    3.084166   -0.946062
     39          1           0        4.730019    1.257627    2.436176
     40          1           0        4.530863   -0.471566    2.829827
     41          1           0        6.071493    0.340802    3.128533
     42          1           0        6.267462   -1.059173    1.076995
     43          1           0        6.466245    0.645914    0.688688
     44          1           0        2.704265    0.364291    0.972998
     45          1           0        5.718481   -0.834230   -1.728186
     46          1           0        3.518004   -0.859246   -3.017771
     47          8           0       -0.248811   -0.228110   -3.178302
     48          1           0        0.131446   -0.737629   -3.920688
     49          1           0       -1.032317    0.274582   -3.475774
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554687   0.000000
     3  C    2.536884   1.501589   0.000000
     4  C    3.632301   2.642529   1.384181   0.000000
     5  N    3.207998   2.550300   1.403998   2.206821   0.000000
     6  C    4.373687   3.690685   2.259977   2.210210   1.362806
     7  N    4.598010   3.764651   2.283806   1.408248   2.215197
     8  C    6.996138   7.567252   7.063228   6.547950   7.412790
     9  C    7.063012   7.341084   6.753554   5.989160   7.271906
    10  C    6.856336   6.890925   6.037938   5.105063   6.424911
    11  C    5.987818   5.793881   4.828637   3.788365   5.256416
    12  N    7.906324   7.871178   6.838613   5.840424   7.005464
    13  C    7.791426   7.544588   6.335066   5.251723   6.366821
    14  N    6.663665   6.286448   5.068047   3.926823   5.215671
    15  C    9.117435   9.093022   7.815374   7.576754   6.731504
    16  C    9.685273   9.415916   8.029893   7.641076   6.966914
    17  C    8.914233   8.477261   7.024144   6.469264   6.095302
    18  C    7.752575   7.329108   5.871267   5.231693   5.081914
    19  N    9.533159   8.884463   7.396114   6.715675   6.561347
    20  C    8.885461   8.105993   6.607709   5.765667   5.975128
    21  N    7.743296   7.073234   5.574940   4.706619   5.006138
    22  Zn   6.433213   5.685769   4.259803   3.098563   4.186137
    23  H    1.095481   2.184402   3.475198   4.563020   4.203780
    24  H    1.095442   2.202403   2.806860   3.561003   3.557477
    25  H    1.097777   2.212738   2.835908   4.044047   2.998703
    26  H    2.180802   1.094986   2.124077   2.799878   3.422551
    27  H    2.186503   1.098830   2.143094   3.369034   2.829301
    28  H    4.071997   3.072909   2.215656   1.077922   3.262639
    29  H    3.237390   2.831376   2.152800   3.188389   1.014411
    30  H    5.237456   4.664598   3.294667   3.259320   2.162874
    31  H    6.044758   6.711929   6.252820   5.897775   6.545660
    32  H    7.417408   8.111062   7.775897   7.339526   8.212226
    33  H    7.755676   8.313990   7.682020   7.136862   7.865786
    34  H    6.523888   6.789986   6.375187   5.658739   7.081652
    35  H    8.118136   8.357142   7.763103   6.919897   8.302443
    36  H    5.092232   4.850341   4.018985   3.026381   4.668338
    37  H    8.771607   8.819909   7.811845   6.844738   7.939125
    38  H    8.638222   8.330688   7.032984   5.947069   6.914444
    39  H    9.028017   9.077443   7.807878   7.466036   6.861281
    40  H    8.212580   8.224326   7.006821   6.920846   5.853459
    41  H    9.917005   9.976545   8.751657   8.593702   7.617687
    42  H    9.983740   9.661004   8.302606   8.027458   7.139748
    43  H   10.657436  10.389000   8.981686   8.497553   7.977530
    44  H    7.111006   6.876876   5.488918   4.942377   4.721057
    45  H   10.451224   9.766796   8.287084   7.633872   7.414302
    46  H    9.379393   8.456741   6.983385   6.062135   6.475408
    47  O    7.402825   6.361392   5.125805   3.802148   5.444007
    48  H    8.059871   6.909897   5.679037   4.434796   5.919400
    49  H    7.549678   6.539357   5.441962   4.077534   5.965411
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349244   0.000000
     8  C    7.158495   6.602980   0.000000
     9  C    6.914349   6.097468   1.553840   0.000000
    10  C    5.848364   4.964463   2.543987   1.502259   0.000000
    11  C    4.652243   3.653514   3.576565   2.630788   1.383405
    12  N    6.198017   5.375475   3.305703   2.565605   1.404674
    13  C    5.376210   4.541027   4.438378   3.700312   2.261567
    14  N    4.288933   3.308443   4.589970   3.761630   2.284002
    15  C    5.751966   6.321299   8.270345   8.585378   7.488226
    16  C    5.821843   6.275892   9.047940   9.118199   7.857199
    17  C    4.825961   5.071379   8.434302   8.282863   6.918065
    18  C    3.785142   3.860886   7.234324   7.019696   5.648237
    19  N    5.240674   5.318581   9.292957   8.933985   7.486271
    20  C    4.627489   4.423017   8.784598   8.237403   6.752814
    21  N    3.646161   3.348290   7.506754   7.003538   5.541867
    22  Zn   3.027312   2.035752   6.397662   5.658946   4.247301
    23  H    5.421706   5.625422   7.655988   7.750290   7.690505
    24  H    4.487202   4.508784   5.950703   6.044898   5.956957
    25  H    4.205073   4.730903   7.228861   7.466339   7.197269
    26  H    4.376332   4.133566   7.610965   7.219279   6.849000
    27  H    4.074186   4.354933   8.635410   8.428869   7.932984
    28  H    3.235893   2.184508   6.424301   5.655767   4.845019
    29  H    2.118983   3.189399   8.008084   8.018527   7.241147
    30  H    1.078321   2.167670   7.607492   7.455499   6.312988
    31  H    6.402429   5.987525   1.095243   2.200916   2.814658
    32  H    8.075465   7.528174   1.095636   2.183159   3.480058
    33  H    7.476676   6.989613   1.097840   2.211113   2.843196
    34  H    6.885645   6.016319   2.176898   1.095379   2.120249
    35  H    7.881014   6.997498   2.185856   1.098447   2.144025
    36  H    4.294896   3.262048   3.930004   3.045095   2.211298
    37  H    7.123058   6.356015   3.401677   2.857549   2.154959
    38  H    5.791253   5.049159   5.329143   4.678182   3.296716
    39  H    5.867021   6.258908   7.395443   7.741638   6.694929
    40  H    4.993642   5.730928   8.073136   8.428480   7.371550
    41  H    6.717097   7.362720   9.002031   9.434379   8.409966
    42  H    6.060735   6.667629   9.974922  10.051163   8.781694
    43  H    6.790469   7.122278   9.444521   9.492746   8.231992
    44  H    3.547452   3.679934   6.350453   6.292860   5.021056
    45  H    6.120870   6.245792  10.263117   9.902719   8.450484
    46  H    5.171448   4.822382   9.452044   8.760073   7.262764
    47  O    4.515428   3.317446   7.581282   6.489531   5.176159
    48  H    4.973356   3.903935   8.546812   7.453415   6.126767
    49  H    5.165629   3.874738   7.392683   6.165274   4.965131
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.206562   0.000000
    13  C    2.210287   1.364573   0.000000
    14  N    1.407545   2.216413   1.350015   0.000000
    15  C    7.153128   6.817738   6.045065   6.237949   0.000000
    16  C    7.384393   7.091994   6.091682   6.256919   1.543200
    17  C    6.291986   6.211220   5.058421   5.073153   2.539789
    18  C    4.945117   5.082851   3.930025   3.774076   3.053038
    19  N    6.748574   6.763485   5.480648   5.423668   3.874446
    20  C    5.883648   6.148916   4.801435   4.549016   4.774615
    21  N    4.642282   5.056662   3.749248   3.358444   4.434938
    22  Zn   3.064843   4.206320   3.062536   2.035010   5.907739
    23  H    6.881604   8.814727   8.775489   7.648574  10.163633
    24  H    5.214058   7.072461   7.100526   6.042529   8.915340
    25  H    6.361706   8.128840   7.963413   6.905157   8.539591
    26  H    5.758445   7.922262   7.659559   6.371831   9.865388
    27  H    6.794760   8.859843   8.446369   7.174487   9.522895
    28  H    3.535812   5.690590   5.200788   3.858915   8.355409
    29  H    6.142402   7.809195   7.200757   6.112654   6.848941
    30  H    5.208620   6.450584   5.527732   4.622318   4.870160
    31  H    3.474676   3.679679   4.569503   4.489619   7.791280
    32  H    4.514060   4.283763   5.476986   5.616871   9.265768
    33  H    3.990807   3.120993   4.289285   4.729366   7.781412
    34  H    2.787508   3.417525   4.366371   4.119562   9.258539
    35  H    3.390709   2.805430   4.066681   4.366347   9.256424
    36  H    1.078066   3.260843   3.236845   2.185737   7.668225
    37  H    3.188886   1.014803   2.119968   3.190620   7.109395
    38  H    3.259397   2.165365   1.078459   2.168355   5.650069
    39  H    6.521048   5.950325   5.298535   5.658125   1.096941
    40  H    6.920152   6.897586   6.143807   6.120077   1.097136
    41  H    8.155908   7.710686   7.016942   7.280097   1.094487
    42  H    8.209333   8.088409   7.047583   7.088017   2.172784
    43  H    7.882618   7.310823   6.336720   6.700810   2.173071
    44  H    4.411893   4.558126   3.597352   3.440490   2.916892
    45  H    7.734333   7.671389   6.389197   6.390609   4.338034
    46  H    6.336640   6.692110   5.327770   5.014270   5.827017
    47  O    4.009090   5.236228   4.202749   3.259486   7.858275
    48  H    4.978303   6.102612   5.001423   4.152610   8.209519
    49  H    3.880520   5.145295   4.298397   3.387785   8.609131
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505070   0.000000
    18  C    2.638493   1.384764   0.000000
    19  N    2.563907   1.403811   2.206455   0.000000
    20  C    3.702030   2.262421   2.212793   1.363361   0.000000
    21  N    3.772143   2.289098   1.414444   2.216104   1.348634
    22  Zn   5.596372   4.200465   2.972436   4.236628   3.143100
    23  H   10.758167  10.003077   8.847422  10.611400   9.948875
    24  H    9.542124   8.758635   7.523613   9.433502   8.765785
    25  H    9.193908   8.562876   7.493391   9.276554   8.772813
    26  H   10.126034   9.088765   7.883887   9.406866   8.508180
    27  H    9.791328   8.889350   7.842362   9.235867   8.498478
    28  H    8.372550   7.124037   5.846766   7.277567   6.206782
    29  H    7.180133   6.480067   5.599458   7.021963   6.588996
    30  H    4.882317   3.987192   3.136572   4.473309   4.087263
    31  H    8.639718   8.054609   6.833737   8.974555   8.496744
    32  H   10.098248   9.517995   8.321319  10.387881   9.872454
    33  H    8.601642   8.111074   7.016403   9.029876   8.648702
    34  H    9.765883   8.852271   7.529970   9.445335   8.649336
    35  H    9.735545   8.902899   7.693058   9.494145   8.790911
    36  H    7.918027   6.796010   5.416088   7.223362   6.294477
    37  H    7.434100   6.687722   5.682816   7.278072   6.778758
    38  H    5.523231   4.519112   3.602588   4.853722   4.291946
    39  H    2.197945   2.828372   3.011099   4.185859   4.912163
    40  H    2.197679   2.828317   3.040427   4.159870   4.893498
    41  H    2.173061   3.475784   4.134058   4.711937   5.737516
    42  H    1.099642   2.136520   3.339281   2.836305   4.063402
    43  H    1.099635   2.137498   3.314550   2.874201   4.086536
    44  H    3.064094   2.217775   1.078271   3.263028   3.238038
    45  H    2.852185   2.154408   3.189443   1.015254   2.117786
    46  H    4.674114   3.294888   3.264171   2.159004   1.078421
    47  O    7.313266   5.825700   4.818371   5.413513   4.075953
    48  H    7.501081   5.996521   5.162437   5.366276   4.003486
    49  H    8.135417   6.663502   5.601069   6.299137   4.972680
                   21         22         23         24         25
    21  N    0.000000
    22  Zn   2.034708   0.000000
    23  H    8.819411   7.460542   0.000000
    24  H    7.541445   6.130557   1.772759   0.000000
    25  H    7.654625   6.597721   1.767405   1.777948   0.000000
    26  H    7.479438   5.880440   2.501842   2.544003   3.103988
    27  H    7.576546   6.344510   2.508232   3.101519   2.557219
    28  H    5.168627   3.302890   4.873336   3.859133   4.696854
    29  H    5.690207   5.100060   4.132960   3.784255   2.732752
    30  H    3.236165   3.272951   6.283843   5.366650   4.899680
    31  H    7.176934   6.074136   6.722639   5.018161   6.205431
    32  H    8.590788   7.419650   7.951257   6.337706   7.695706
    33  H    7.423368   6.581226   8.477684   6.750612   7.875544
    34  H    7.397663   5.828866   7.115606   5.494104   7.060113
    35  H    7.628861   6.340579   8.775405   7.095438   8.551936
    36  H    5.043077   3.241301   5.941659   4.335580   5.582944
    37  H    5.769392   5.129408   9.660537   7.900277   8.962914
    38  H    3.451783   3.333215   9.655024   8.008815   8.738663
    39  H    4.392640   5.674917  10.077755   8.696857   8.522712
    40  H    4.397799   5.664105   9.240331   8.082306   7.576917
    41  H    5.499136   7.002148  10.935475   9.733220   9.265756
    42  H    4.326492   6.188104  11.034992   9.955674   9.430965
    43  H    4.322832   6.199700  11.737582  10.455957  10.197909
    44  H    2.189139   3.074994   8.203018   6.800829   6.819486
    45  H    3.189825   5.179808  11.521587  10.393404  10.168103
    46  H    2.170838   3.489378  10.412128   9.295073   9.351921
    47  O    3.542027   2.124522   8.299338   7.152870   7.805914
    48  H    3.786811   2.800978   8.939962   7.905064   8.439694
    49  H    4.386941   2.795118   8.382810   7.219006   8.067152
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.755743   0.000000
    28  H    2.828450   3.867347   0.000000
    29  H    3.854581   2.831722   4.218894   0.000000
    30  H    5.416373   4.945199   4.247238   2.560349   0.000000
    31  H    6.854067   7.756008   5.903064   7.070901   6.864136
    32  H    8.091005   9.183028   7.156700   8.768206   8.572254
    33  H    8.444300   9.356924   7.098312   8.435159   7.783514
    34  H    6.543507   7.887144   5.203973   7.838473   7.561485
    35  H    8.171199   9.446079   6.504177   9.075257   8.394653
    36  H    4.731772   5.874820   2.662876   5.567988   5.037097
    37  H    8.878086   9.818186   6.697339   8.707580   7.308399
    38  H    8.499362   9.171313   5.969005   7.716290   5.764749
    39  H    9.783018   9.622716   8.154668   7.081160   5.124693
    40  H    9.054823   8.604389   7.777945   5.878583   4.099981
    41  H   10.792147  10.370316   9.397697   7.637482   5.809086
    42  H   10.424371   9.918941   8.826347   7.242639   5.037260
    43  H   11.056195  10.804129   9.157528   8.237253   5.891901
    44  H    7.465009   7.470917   5.585998   5.213555   3.009974
    45  H   10.298558  10.058051   8.194989   7.821490   5.309956
    46  H    8.763732   8.805026   6.387194   7.134651   4.749759
    47  O    6.232009   6.945241   3.491875   6.415054   4.936441
    48  H    6.786916   7.376173   4.182991   6.845147   5.297220
    49  H    6.258371   7.192325   3.516290   6.965095   5.701027
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.773600   0.000000
    33  H    1.777944   1.768610   0.000000
    34  H    2.536684   2.498650   3.100713   0.000000
    35  H    3.100141   2.504325   2.558616   1.756115   0.000000
    36  H    3.639905   4.745260   4.558855   2.814264   3.908578
    37  H    3.982358   4.272518   2.953133   3.854863   2.786737
    38  H    5.484871   6.365272   5.020822   5.405935   4.932506
    39  H    7.001461   8.383842   6.832096   8.486655   8.355639
    40  H    7.467614   9.050993   7.702013   9.001887   9.201391
    41  H    8.523549   9.954268   8.444399  10.142324  10.084378
    42  H    9.499401  11.020854   9.574941  10.643462  10.713127
    43  H    9.144629  10.489540   8.901943  10.219620  10.008375
    44  H    5.886951   7.423165   6.130633   6.821101   7.030981
    45  H    9.962326  11.358078   9.962813  10.431477  10.428782
    46  H    9.210849  10.526051   9.372061   9.107574   9.260397
    47  O    7.422502   8.504855   7.894777   6.462180   6.978301
    48  H    8.383547   9.477438   8.832808   7.430109   7.912620
    49  H    7.327317   8.246326   7.778411   6.051056   6.566181
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.217640   0.000000
    38  H    4.248882   2.562054   0.000000
    39  H    7.134913   6.154708   4.910829   0.000000
    40  H    7.296083   7.303933   5.921433   1.784582   0.000000
    41  H    8.679988   7.916965   6.593031   1.766205   1.767118
    42  H    8.653557   8.479690   6.508589   3.094942   2.536430
    43  H    8.522115   7.528536   5.620053   2.538186   3.094986
    44  H    4.879280   5.159876   3.484589   2.653793   2.735495
    45  H    8.217683   8.133975   5.685506   4.763910   4.724134
    46  H    6.696557   7.338114   4.821158   5.974586   5.947317
    47  O    4.014161   6.123868   4.432889   7.649740   7.681287
    48  H    4.980153   6.952110   5.082655   8.095532   8.061955
    49  H    3.842541   6.012225   4.649332   8.313967   8.441938
                   41         42         43         44         45
    41  H    0.000000
    42  H    2.491414   0.000000
    43  H    2.490335   1.760005   0.000000
    44  H    3.998138   3.838416   3.783204   0.000000
    45  H    5.009295   2.867232   2.931084   4.221178   0.000000
    46  H    6.762949   4.936253   4.969454   4.252700   2.550638
    47  O    8.946847   7.826878   7.798045   5.128829   6.170801
    48  H    9.281093   7.920285   7.955515   5.637534   6.002612
    49  H    9.699761   8.705939   8.585398   5.810479   7.060934
                   46         47         48         49
    46  H    0.000000
    47  O    3.822695   0.000000
    48  H    3.506968   0.977416   0.000000
    49  H    4.711768   0.977277   1.605261   0.000000
 Stoichiometry    C15H26N6OZn(2+)
 Framework group  C1[X(C15H26N6OZn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.434871   -3.003562    1.834086
      2          6           0       -3.843963   -3.484135    0.478752
      3          6           0       -2.498772   -2.878079    0.199596
      4          6           0       -2.072801   -1.919368   -0.703386
      5          7           0       -1.355698   -3.188634    0.953352
      6          6           0       -0.303310   -2.443097    0.513017
      7          7           0       -0.709958   -1.636563   -0.489281
      8          6           0       -3.253401    3.887621    2.082418
      9          6           0       -3.212258    3.829538    0.530209
     10          6           0       -1.986510    3.135058    0.008651
     11          6           0       -1.796001    1.851755   -0.471608
     12          7           0       -0.709088    3.718501   -0.021279
     13          6           0        0.193844    2.813603   -0.498703
     14          7           0       -0.434466    1.648820   -0.765248
     15          6           0        3.997274    0.116232    3.348492
     16          6           0        4.827226   -0.182844    2.082317
     17          6           0        3.986427   -0.255944    0.836143
     18          6           0        2.632770   -0.056746    0.622828
     19          7           0        4.501184   -0.574563   -0.430425
     20          6           0        3.494746   -0.567663   -1.350093
     21          7           0        2.330454   -0.257463   -0.744275
     22         30           0        0.382236   -0.131425   -1.317507
     23          1           0       -5.420978   -3.454532    1.989963
     24          1           0       -4.553575   -1.914706    1.851312
     25          1           0       -3.802953   -3.295253    2.683032
     26          1           0       -4.526634   -3.216233   -0.334381
     27          1           0       -3.771539   -4.580558    0.472517
     28          1           0       -2.650586   -1.430481   -1.470896
     29          1           0       -1.319583   -3.874063    1.700289
     30          1           0        0.696722   -2.507590    0.911204
     31          1           0       -3.238834    2.882243    2.516653
     32          1           0       -4.171984    4.386759    2.410266
     33          1           0       -2.406539    4.453163    2.492588
     34          1           0       -4.095040    3.293931    0.164592
     35          1           0       -3.274312    4.845756    0.117855
     36          1           0       -2.531644    1.068537   -0.558939
     37          1           0       -0.496166    4.672538    0.251306
     38          1           0        1.243209    3.017020   -0.641976
     39          1           0        3.484835    1.083428    3.276261
     40          1           0        3.251977   -0.666672    3.536377
     41          1           0        4.656048    0.159129    4.221464
     42          1           0        5.364794   -1.133215    2.212814
     43          1           0        5.596776    0.592541    1.956745
     44          1           0        1.881744    0.225353    1.343278
     45          1           0        5.475173   -0.779733   -0.630403
     46          1           0        3.635763   -0.782678   -2.397410
     47          8           0       -0.008259   -0.216396   -3.404104
     48          1           0        0.549056   -0.681056   -4.058958
     49          1           0       -0.716140    0.285397   -3.853746
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2020777      0.1527600      0.1197517
 Standard basis: LANL2DZ (5D, 7F)
 There are   270 symmetry adapted cartesian basis functions of A   symmetry.
 There are   268 symmetry adapted basis functions of A   symmetry.
   268 basis functions,   693 primitive gaussians,   270 cartesian basis functions
    88 alpha electrons       88 beta electrons
       nuclear repulsion energy      2022.4614038479 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12844 LenP2D=   50019.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   268 RedAO= T EigKep=  1.66D-03  NBF=   268
 NBsUse=   268 1.00D-06 EigRej= -1.00D+00 NBFU=   268
 Initial guess from the checkpoint file:  "crystal_high_re_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999967   -0.003800    0.001805   -0.006967 Ang=  -0.93 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1056.08711853     A.U. after   13 cycles
            NFock= 13  Conv=0.29D-08     -V/T= 1.9603
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12844 LenP2D=   50019.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000320275    0.000256534    0.000695406
      3        6           0.000723036   -0.001267449    0.000562486
      4        6          -0.000452623    0.002823603    0.001134429
      5        7          -0.000329616   -0.001142267   -0.000824947
      6        6          -0.000226220    0.001450425    0.000445627
      7        7           0.001152839   -0.003248899   -0.001067466
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000392609    0.000385805    0.000672207
     10        6           0.000104343    0.001188053   -0.001184139
     11        6           0.000093621   -0.002033302    0.004504138
     12        7          -0.001150686    0.000174795   -0.001305795
     13        6          -0.000122088   -0.000956227    0.001162862
     14        7           0.000227782    0.002405954   -0.002850476
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000127007    0.000064123   -0.000337427
     17        6          -0.000283541    0.000184569    0.000132448
     18        6           0.000115428   -0.000229035   -0.000351970
     19        7           0.000806493   -0.000171530    0.000085772
     20        6          -0.001502457   -0.000206403   -0.000328968
     21        7           0.001872315    0.000601179    0.000695219
     22       30          -0.004497873   -0.000540836   -0.004248660
     23        1           0.000229801    0.000131705   -0.000107044
     24        1           0.000041708    0.000486293   -0.000029286
     25        1          -0.000069836    0.000111238   -0.000062860
     26        1           0.000098200    0.000249684   -0.000255188
     27        1           0.000037834    0.000192957    0.000245657
     28        1          -0.000197227   -0.000325203   -0.000216449
     29        1           0.000016061   -0.000145483   -0.000141743
     30        1          -0.000147436    0.000253637    0.000340081
     31        1           0.000117666   -0.000526241    0.000243339
     32        1           0.000193545   -0.000235770   -0.000127176
     33        1          -0.000204408   -0.000304951   -0.000045402
     34        1           0.000004405   -0.000114144   -0.000200207
     35        1           0.000114321    0.000067817    0.000217636
     36        1           0.000054551    0.000111784   -0.000937786
     37        1          -0.000086113   -0.000069015   -0.000124517
     38        1           0.000077281    0.000132740    0.000611635
     39        1          -0.000071589    0.000028721   -0.000071435
     40        1          -0.000055868    0.000055040   -0.000079006
     41        1          -0.000013723   -0.000000997   -0.000060597
     42        1          -0.000025566    0.000029309    0.000039935
     43        1          -0.000013058    0.000038395    0.000050654
     44        1          -0.000030732   -0.000334424   -0.000101468
     45        1          -0.000091951    0.000064361    0.000016312
     46        1           0.000028001   -0.000042814    0.000054824
     47        8           0.005513691    0.000674965    0.001825897
     48        1          -0.001647909   -0.001375873    0.000316334
     49        1           0.000101330    0.000983086    0.001041757
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.005513691 RMS     0.001069078

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.004538163 RMS     0.000500423
 Search for a local minimum.
 Step number   5 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    4    5
 DE= -1.45D-03 DEPred=-1.41D-03 R= 1.03D+00
 TightC=F SS=  1.41D+00  RLast= 6.01D-01 DXNew= 2.4000D+00 1.8036D+00
 Trust test= 1.03D+00 RLast= 6.01D-01 DXMaxT set to 1.80D+00
 ITU=  1  1  1  1  0
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00294   0.00718
     Eigenvalues ---    0.00755   0.00846   0.00955   0.01144   0.01375
     Eigenvalues ---    0.01426   0.01429   0.01582   0.01669   0.01757
     Eigenvalues ---    0.01843   0.01864   0.01874   0.01916   0.01933
     Eigenvalues ---    0.02004   0.02088   0.02127   0.02159   0.02270
     Eigenvalues ---    0.02278   0.02289   0.02644   0.02974   0.03294
     Eigenvalues ---    0.03939   0.03977   0.04066   0.04615   0.05210
     Eigenvalues ---    0.05292   0.05313   0.05330   0.05357   0.05374
     Eigenvalues ---    0.05551   0.05559   0.05574   0.06068   0.07576
     Eigenvalues ---    0.09348   0.09379   0.09436   0.09508   0.10016
     Eigenvalues ---    0.11492   0.11677   0.12669   0.12836   0.12907
     Eigenvalues ---    0.13075   0.15021   0.15958   0.15994   0.15996
     Eigenvalues ---    0.15997   0.15998   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16018   0.16049
     Eigenvalues ---    0.16194   0.16719   0.19356   0.20524   0.22026
     Eigenvalues ---    0.22635   0.22739   0.22779   0.23003   0.23192
     Eigenvalues ---    0.23565   0.23771   0.24645   0.24846   0.24888
     Eigenvalues ---    0.24998   0.27374   0.27427   0.28013   0.31818
     Eigenvalues ---    0.31988   0.32169   0.33709   0.33717   0.33760
     Eigenvalues ---    0.33782   0.33844   0.33905   0.34021   0.34023
     Eigenvalues ---    0.34089   0.34099   0.34112   0.34205   0.34238
     Eigenvalues ---    0.34255   0.34392   0.35724   0.36005   0.36195
     Eigenvalues ---    0.36316   0.36340   0.36358   0.39311   0.39603
     Eigenvalues ---    0.40194   0.42764   0.42853   0.43054   0.45298
     Eigenvalues ---    0.45416   0.45431   0.45532   0.45576   0.45598
     Eigenvalues ---    0.48731   0.49440   0.49613   0.50091   0.53309
     Eigenvalues ---    0.54323   0.54974   0.551601000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     5    4
 RFO step:  Lambda=-2.43575877D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    1.24385   -0.24385
 Iteration  1 RMS(Cart)=  0.12347893 RMS(Int)=  0.00429706
 Iteration  2 RMS(Cart)=  0.00705793 RMS(Int)=  0.00050738
 Iteration  3 RMS(Cart)=  0.00003661 RMS(Int)=  0.00050721
 New curvilinear step failed, DQL= 9.99D-07 SP=-2.61D-02.
 ITry= 1 IFail=1 DXMaxC= 4.64D-01 DCOld= 1.00D+10 DXMaxT= 1.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11428187 RMS(Int)=  0.00367214
 Iteration  2 RMS(Cart)=  0.00602124 RMS(Int)=  0.00045612
 Iteration  3 RMS(Cart)=  0.00002416 RMS(Int)=  0.00045603
 New curvilinear step failed, DQL= 2.21D-05 SP=-7.77D-04.
 ITry= 2 IFail=1 DXMaxC= 4.27D-01 DCOld= 1.00D+10 DXMaxT= 1.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.10505710 RMS(Int)=  0.00309560
 Iteration  2 RMS(Cart)=  0.00506794 RMS(Int)=  0.00040870
 Iteration  3 RMS(Cart)=  0.00001452 RMS(Int)=  0.00040866
 New curvilinear step failed, DQL= 4.03D-05 SP=-2.17D-04.
 ITry= 3 IFail=1 DXMaxC= 3.92D-01 DCOld= 1.00D+10 DXMaxT= 1.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09580867 RMS(Int)=  0.00256800
 Iteration  2 RMS(Cart)=  0.00419703 RMS(Int)=  0.00036514
 Iteration  3 RMS(Cart)=  0.00000764 RMS(Int)=  0.00036512
 New curvilinear step failed, DQL= 5.43D-05 SP=-7.56D-05.
 ITry= 4 IFail=1 DXMaxC= 3.61D-01 DCOld= 1.00D+10 DXMaxT= 1.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08654027 RMS(Int)=  0.00208991
 Iteration  2 RMS(Cart)=  0.00341098 RMS(Int)=  0.00032540
 Iteration  3 RMS(Cart)=  0.00000326 RMS(Int)=  0.00032540
 New curvilinear step failed, DQL= 6.29D-05 SP=-3.03D-05.
 ITry= 5 IFail=1 DXMaxC= 3.30D-01 DCOld= 1.00D+10 DXMaxT= 1.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07725751 RMS(Int)=  0.00166184
 Iteration  2 RMS(Cart)=  0.00270666 RMS(Int)=  0.00028950
 Iteration  3 RMS(Cart)=  0.00000083 RMS(Int)=  0.00028950
 ITry= 6 IFail=0 DXMaxC= 2.98D-01 DCOld= 1.00D+10 DXMaxT= 1.80D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39523   0.00029   0.00000   0.00000   0.00000  -6.39523
    Y1       -5.00431   0.00096   0.00000   0.00000   0.00000  -5.00431
    Z1        5.81252   0.00022   0.00000   0.00000   0.00000   5.81252
    X8       -3.86642   0.00026   0.00000   0.00000   0.00000  -3.86642
    Y8        7.95299  -0.00108   0.00000   0.00000   0.00000   7.95299
    Z8        5.10348   0.00015   0.00000   0.00000   0.00000   5.10348
   X15        9.87686   0.00015   0.00000   0.00000   0.00000   9.87686
   Y15        0.52823  -0.00001   0.00000   0.00000   0.00000   0.52823
   Z15        4.60240  -0.00033   0.00000   0.00000   0.00000   4.60240
    R1        2.93793  -0.00046  -0.00001  -0.00174  -0.00064   2.93730
    R2        2.07016  -0.00028   0.00020  -0.00048   0.00012   2.07028
    R3        2.07009   0.00048  -0.00040   0.00065  -0.00046   2.06962
    R4        2.07450  -0.00012   0.00018  -0.00002   0.00031   2.07481
    R5        2.83759   0.00016   0.00006   0.00040   0.00011   2.83770
    R6        2.06922   0.00013   0.00002   0.00047   0.00027   2.06949
    R7        2.07649  -0.00018   0.00004  -0.00057  -0.00023   2.07626
    R8        2.61572   0.00075  -0.00006   0.00150   0.00034   2.61606
    R9        2.65317  -0.00038   0.00062   0.00038   0.00096   2.65413
   R10        2.66120   0.00024  -0.00095  -0.00100  -0.00168   2.65953
   R11        2.03698   0.00012   0.00022   0.00106   0.00076   2.03774
   R12        2.57533   0.00045   0.00038   0.00102   0.00103   2.57637
   R13        1.91696  -0.00001  -0.00005   0.00002  -0.00003   1.91693
   R14        2.54970  -0.00025   0.00045   0.00115   0.00100   2.55070
   R15        2.03773  -0.00011   0.00022  -0.00008   0.00019   2.03792
   R16        3.84701   0.00095  -0.00135   0.00635   0.00153   3.84854
   R17        2.93633  -0.00011  -0.00021  -0.00095  -0.00076   2.93557
   R18        2.06971   0.00059  -0.00030   0.00118  -0.00010   2.06961
   R19        2.07045  -0.00032   0.00018  -0.00061   0.00005   2.07050
   R20        2.07462  -0.00034   0.00023  -0.00058   0.00022   2.07484
   R21        2.83886   0.00024   0.00005   0.00100   0.00037   2.83923
   R22        2.06997   0.00007   0.00006   0.00032   0.00023   2.07020
   R23        2.07576  -0.00004   0.00003  -0.00009   0.00000   2.07577
   R24        2.61426   0.00095   0.00032   0.00263   0.00106   2.61531
   R25        2.65445  -0.00077   0.00027  -0.00128  -0.00012   2.65433
   R26        2.65987   0.00122  -0.00070   0.00200  -0.00003   2.65985
   R27        2.03725  -0.00023  -0.00004  -0.00069  -0.00037   2.03688
   R28        2.57867  -0.00005   0.00040   0.00014   0.00077   2.57944
   R29        1.91770  -0.00011   0.00000  -0.00015  -0.00006   1.91764
   R30        2.55116  -0.00060   0.00040   0.00022   0.00048   2.55164
   R31        2.03799  -0.00013   0.00002  -0.00041  -0.00017   2.03782
   R32        3.84561   0.00146   0.00062   0.01502   0.00775   3.85336
   R33        2.91622   0.00023  -0.00005   0.00025   0.00007   2.91630
   R34        2.07292   0.00006  -0.00004   0.00011  -0.00002   2.07290
   R35        2.07329  -0.00003  -0.00003  -0.00011  -0.00003   2.07326
   R36        2.06828  -0.00005   0.00002  -0.00013  -0.00007   2.06821
   R37        2.84417  -0.00022   0.00006  -0.00008   0.00005   2.84422
   R38        2.07802  -0.00004   0.00005  -0.00003   0.00003   2.07806
   R39        2.07801   0.00000   0.00004   0.00010   0.00008   2.07809
   R40        2.61682  -0.00050   0.00001  -0.00024  -0.00008   2.61675
   R41        2.65282   0.00025   0.00034   0.00073   0.00069   2.65351
   R42        2.67291  -0.00081   0.00013  -0.00134  -0.00051   2.67240
   R43        2.03764  -0.00017   0.00005  -0.00055  -0.00022   2.03742
   R44        2.57638   0.00077   0.00002   0.00140   0.00071   2.57709
   R45        1.91855  -0.00010  -0.00006  -0.00032  -0.00022   1.91833
   R46        2.54855  -0.00053  -0.00004  -0.00116  -0.00062   2.54793
   R47        2.03792  -0.00005  -0.00004  -0.00024  -0.00016   2.03776
   R48        3.84504   0.00070  -0.00011   0.00746   0.00365   3.84869
   R49        4.01477  -0.00454   0.00847  -0.01220   0.00238   4.01714
   R50        1.84705  -0.00016  -0.00049  -0.00096  -0.00097   1.84608
   R51        1.84679   0.00011   0.00079  -0.00246  -0.00043   1.84635
    A1        1.91657   0.00003   0.00005   0.00031   0.00005   1.91662
    A2        1.94137  -0.00008  -0.00005  -0.00082  -0.00031   1.94106
    A3        1.95330   0.00006  -0.00003   0.00030  -0.00003   1.95328
    A4        1.88537   0.00003   0.00020   0.00070   0.00072   1.88609
    A5        1.87417   0.00000  -0.00029  -0.00002  -0.00049   1.87368
    A6        1.89055  -0.00004   0.00011  -0.00043   0.00008   1.89062
    A7        1.95822   0.00033   0.00067   0.00287   0.00160   1.95981
    A8        1.91217   0.00001  -0.00054  -0.00160  -0.00143   1.91075
    A9        1.91605  -0.00021   0.00049   0.00074   0.00126   1.91730
   A10        1.89834  -0.00036  -0.00091  -0.00587  -0.00371   1.89463
   A11        1.92051   0.00005   0.00022   0.00173   0.00120   1.92171
   A12        1.85564   0.00017   0.00002   0.00199   0.00097   1.85660
   A13        2.31382  -0.00080  -0.00078  -0.00649  -0.00446   2.30936
   A14        2.14156   0.00075   0.00059   0.00433   0.00315   2.14471
   A15        1.82645   0.00005   0.00028   0.00196   0.00128   1.82773
   A16        1.91530  -0.00014  -0.00007  -0.00095  -0.00054   1.91476
   A17        2.23151  -0.00013   0.00059  -0.00012   0.00051   2.23202
   A18        2.13638   0.00027  -0.00051   0.00108   0.00001   2.13639
   A19        1.91159  -0.00007  -0.00050  -0.00200  -0.00158   1.91001
   A20        2.18187   0.00005  -0.00005   0.00115   0.00055   2.18242
   A21        2.18960   0.00003   0.00052   0.00118   0.00113   2.19074
   A22        1.91166   0.00023  -0.00020   0.00133   0.00020   1.91186
   A23        2.17017  -0.00022   0.00056  -0.00137  -0.00004   2.17012
   A24        2.20132  -0.00001  -0.00019  -0.00006  -0.00014   2.20118
   A25        1.85935  -0.00005   0.00040   0.00069   0.00085   1.86021
   A26        2.22161  -0.00067   0.00555   0.00257   0.00590   2.22751
   A27        2.19258   0.00064  -0.00523  -0.00750  -0.00830   2.18428
   A28        1.94056  -0.00003  -0.00009  -0.00062  -0.00015   1.94041
   A29        1.91574   0.00003   0.00029   0.00083   0.00064   1.91638
   A30        1.95202   0.00002  -0.00015  -0.00008  -0.00032   1.95170
   A31        1.88673  -0.00001   0.00023   0.00030   0.00053   1.88726
   A32        1.89071  -0.00007  -0.00015  -0.00126  -0.00069   1.89002
   A33        1.87576   0.00006  -0.00013   0.00089   0.00001   1.87577
   A34        1.96677   0.00019   0.00092   0.00381   0.00240   1.96917
   A35        1.90749   0.00003  -0.00009  -0.00065  -0.00060   1.90690
   A36        1.91657  -0.00015   0.00004  -0.00048   0.00023   1.91681
   A37        1.89193  -0.00022  -0.00088  -0.00432  -0.00293   1.88901
   A38        1.92138   0.00006  -0.00002   0.00086   0.00051   1.92189
   A39        1.85619   0.00008  -0.00003   0.00053   0.00019   1.85638
   A40        2.29392   0.00048  -0.00099  -0.00130  -0.00241   2.29151
   A41        2.16205  -0.00039   0.00082   0.00002   0.00160   2.16364
   A42        1.82624  -0.00010   0.00037   0.00112   0.00090   1.82714
   A43        1.91705  -0.00039  -0.00008  -0.00066  -0.00032   1.91673
   A44        2.22444   0.00064   0.00153   0.00711   0.00493   2.22937
   A45        2.13936  -0.00020  -0.00162  -0.00337  -0.00347   2.13590
   A46        1.91109   0.00040  -0.00064  -0.00052  -0.00101   1.91008
   A47        2.18410  -0.00020   0.00023   0.00056   0.00055   2.18465
   A48        2.18777  -0.00019   0.00037   0.00026   0.00055   2.18832
   A49        1.91056   0.00030   0.00021   0.00212   0.00088   1.91145
   A50        2.17153  -0.00047  -0.00021  -0.00422  -0.00217   2.16936
   A51        2.20107   0.00017   0.00013   0.00195   0.00125   2.20232
   A52        1.85940  -0.00018   0.00006  -0.00049  -0.00010   1.85930
   A53        2.17846  -0.00078   0.00011  -0.00735  -0.00509   2.17337
   A54        2.24155   0.00093   0.00044   0.00592   0.00473   2.24628
   A55        1.94775  -0.00009  -0.00014  -0.00109  -0.00066   1.94709
   A56        1.94718  -0.00003  -0.00006  -0.00034  -0.00026   1.94692
   A57        1.91592  -0.00001   0.00012   0.00028   0.00027   1.91619
   A58        1.89982   0.00001  -0.00025  -0.00082  -0.00068   1.89914
   A59        1.87459   0.00006   0.00010   0.00080   0.00054   1.87513
   A60        1.87576   0.00006   0.00024   0.00130   0.00087   1.87663
   A61        1.96960  -0.00060   0.00030  -0.00042   0.00016   1.96976
   A62        1.91032   0.00016   0.00005   0.00017   0.00016   1.91048
   A63        1.91072   0.00010  -0.00014  -0.00081  -0.00061   1.91011
   A64        1.90644   0.00020  -0.00002   0.00048   0.00020   1.90664
   A65        1.90779   0.00022  -0.00022   0.00009  -0.00020   1.90759
   A66        1.85548  -0.00006   0.00002   0.00055   0.00030   1.85578
   A67        2.30051  -0.00064   0.00089   0.00140   0.00165   2.30216
   A68        2.15701   0.00061  -0.00088  -0.00151  -0.00169   2.15532
   A69        1.82566   0.00003   0.00000   0.00011   0.00004   1.82570
   A70        1.91496   0.00017  -0.00004   0.00025   0.00007   1.91503
   A71        2.23391   0.00000   0.00036   0.00089   0.00081   2.23472
   A72        2.13418  -0.00018  -0.00028  -0.00119  -0.00088   2.13330
   A73        1.91429  -0.00035  -0.00007  -0.00098  -0.00055   1.91374
   A74        2.18385   0.00019  -0.00012   0.00017  -0.00004   2.18381
   A75        2.18505   0.00016   0.00018   0.00082   0.00059   2.18564
   A76        1.91287  -0.00027   0.00004   0.00009   0.00010   1.91297
   A77        2.16225   0.00010   0.00023   0.00007   0.00026   2.16251
   A78        2.20806   0.00017  -0.00027  -0.00015  -0.00036   2.20771
   A79        1.85698   0.00041   0.00006   0.00061   0.00035   1.85733
   A80        2.05800   0.00002   0.00103   0.00676   0.00449   2.06249
   A81        2.36643  -0.00043  -0.00101  -0.00725  -0.00470   2.36173
   A82        1.89766  -0.00032   0.00019  -0.00165  -0.00269   1.89497
   A83        1.93188  -0.00008   0.00853   0.01709   0.01729   1.94916
   A84        1.84564   0.00089  -0.00022   0.00669   0.00360   1.84924
   A85        1.94121   0.00029   0.00997   0.02291   0.02138   1.96259
   A86        1.80057   0.00032  -0.00270  -0.00323  -0.00366   1.79691
   A87        2.03780  -0.00105  -0.01585  -0.04231  -0.03717   2.00062
   A88        2.18003   0.00174  -0.00452   0.00457  -0.00260   2.17743
   A89        2.17060  -0.00210   0.00266  -0.00965  -0.00253   2.16807
   A90        1.92714   0.00042   0.00062   0.00374   0.00212   1.92926
    D1        3.12459  -0.00015  -0.00103  -0.00740  -0.00463   3.11995
    D2        1.01428   0.00008   0.00005  -0.00077  -0.00001   1.01426
    D3       -1.01735   0.00000   0.00005  -0.00268  -0.00108  -1.01843
    D4        1.03850  -0.00016  -0.00129  -0.00796  -0.00537   1.03313
    D5       -1.07181   0.00007  -0.00020  -0.00133  -0.00075  -1.07256
    D6       -3.10344  -0.00001  -0.00020  -0.00324  -0.00181  -3.10525
    D7       -1.07891  -0.00009  -0.00138  -0.00703  -0.00523  -1.08414
    D8        3.09396   0.00014  -0.00030  -0.00040  -0.00061   3.09336
    D9        1.06233   0.00006  -0.00030  -0.00231  -0.00167   1.06066
   D10       -1.89312   0.00015  -0.00354   0.01695   0.00539  -1.88773
   D11        1.18342   0.00005  -0.00149   0.01215   0.00490   1.18832
   D12        0.22515   0.00013  -0.00441   0.01278   0.00209   0.22724
   D13       -2.98150   0.00002  -0.00236   0.00797   0.00160  -2.97990
   D14        2.25134   0.00015  -0.00478   0.01277   0.00180   2.25314
   D15       -0.95530   0.00005  -0.00273   0.00797   0.00131  -0.95400
   D16        3.06777   0.00007  -0.00071   0.00298   0.00036   3.06813
   D17       -0.07253  -0.00033   0.00143  -0.01543  -0.00629  -0.07882
   D18       -0.01726   0.00014  -0.00252   0.00703   0.00069  -0.01656
   D19        3.12563  -0.00027  -0.00038  -0.01138  -0.00596   3.11968
   D20       -3.09096   0.00051  -0.00397   0.02087   0.00676  -3.08420
   D21        0.06625   0.00006  -0.00228  -0.00105  -0.00268   0.06357
   D22        0.00113   0.00039  -0.00245   0.01690   0.00617   0.00729
   D23       -3.12484  -0.00005  -0.00076  -0.00503  -0.00328  -3.12812
   D24        0.02722  -0.00061   0.00657  -0.02834  -0.00727   0.01994
   D25       -2.97114  -0.00015   0.00227   0.00357   0.00459  -2.96655
   D26       -3.11559  -0.00023   0.00455  -0.01112  -0.00106  -3.11664
   D27        0.16924   0.00023   0.00026   0.02078   0.01080   0.18004
   D28        0.01609  -0.00079   0.00674  -0.03569  -0.01108   0.00501
   D29       -3.11707  -0.00041  -0.00068  -0.02356  -0.01271  -3.12979
   D30       -3.14121  -0.00035   0.00504  -0.01365  -0.00159   3.14039
   D31        0.00881   0.00004  -0.00238  -0.00152  -0.00322   0.00559
   D32       -0.02617   0.00085  -0.00805   0.03875   0.01112  -0.01505
   D33        2.97525   0.00026  -0.00256   0.00858   0.00110   2.97635
   D34        3.10682   0.00046  -0.00044   0.02635   0.01278   3.11960
   D35       -0.17495  -0.00013   0.00505  -0.00383   0.00276  -0.17219
   D36        1.06363  -0.00052  -0.03908  -0.13653  -0.10747   0.95616
   D37       -3.08234  -0.00042  -0.02165  -0.09809  -0.07095   3.12989
   D38       -0.85990  -0.00116  -0.03599  -0.13527  -0.10383  -0.96372
   D39       -1.90880   0.00011  -0.04494  -0.09971  -0.09456  -2.00336
   D40        0.22841   0.00021  -0.02751  -0.06127  -0.05804   0.17037
   D41        2.45085  -0.00053  -0.04185  -0.09844  -0.09091   2.35994
   D42       -1.03802   0.00010   0.00060   0.00287   0.00222  -1.03580
   D43        1.06656  -0.00002   0.00002  -0.00056  -0.00033   1.06623
   D44        3.09646   0.00000  -0.00004  -0.00057  -0.00031   3.09616
   D45       -3.12475   0.00011   0.00018   0.00236   0.00124  -3.12351
   D46       -1.02017  -0.00001  -0.00040  -0.00107  -0.00131  -1.02148
   D47        1.00973   0.00002  -0.00046  -0.00108  -0.00129   1.00845
   D48        1.07813   0.00001   0.00025   0.00076   0.00100   1.07913
   D49       -3.10047  -0.00012  -0.00033  -0.00267  -0.00155  -3.10202
   D50       -1.07057  -0.00009  -0.00039  -0.00268  -0.00153  -1.07210
   D51        1.75968  -0.00023  -0.00106  -0.03458  -0.01889   1.74080
   D52       -1.32667  -0.00005  -0.00603  -0.02995  -0.02146  -1.34812
   D53       -0.35379  -0.00025  -0.00093  -0.03322  -0.01766  -0.37145
   D54        2.84304  -0.00007  -0.00590  -0.02859  -0.02023   2.82281
   D55       -2.37748  -0.00025  -0.00038  -0.03187  -0.01650  -2.39399
   D56        0.81935  -0.00007  -0.00536  -0.02723  -0.01907   0.80028
   D57       -3.07687  -0.00023  -0.00009  -0.02205  -0.01088  -3.08775
   D58       -0.00780   0.00062  -0.00325   0.02554   0.00955   0.00175
   D59        0.01733  -0.00040   0.00421  -0.02603  -0.00864   0.00869
   D60        3.08639   0.00046   0.00104   0.02155   0.01180   3.09819
   D61        3.09798  -0.00039   0.00538  -0.00849   0.00101   3.09899
   D62       -0.06515   0.00003   0.00254   0.00681   0.00588  -0.05926
   D63       -0.00081  -0.00028   0.00159  -0.00484  -0.00089  -0.00170
   D64        3.11925   0.00015  -0.00125   0.01046   0.00399   3.12323
   D65       -0.02765   0.00092  -0.00849   0.04757   0.01507  -0.01258
   D66        3.02728   0.00050  -0.00236   0.02589   0.01028   3.03756
   D67       -3.10092   0.00007  -0.00563   0.00224  -0.00447  -3.10539
   D68       -0.04600  -0.00034   0.00049  -0.01945  -0.00926  -0.05525
   D69       -0.01667   0.00086  -0.00704   0.03517   0.01047  -0.00620
   D70        3.11737   0.00036  -0.00063   0.01416   0.00660   3.12397
   D71       -3.13667   0.00043  -0.00419   0.01983   0.00559  -3.13108
   D72       -0.00263  -0.00006   0.00222  -0.00118   0.00171  -0.00091
   D73        0.02675  -0.00108   0.00938  -0.04997  -0.01542   0.01133
   D74       -3.02400  -0.00052   0.00299  -0.02634  -0.00970  -3.03370
   D75       -3.10713  -0.00057   0.00284  -0.02848  -0.01144  -3.11857
   D76        0.12531  -0.00001  -0.00355  -0.00485  -0.00572   0.11959
   D77       -0.50474   0.00042   0.04323   0.15103   0.11877  -0.38597
   D78       -2.63630   0.00055   0.02664   0.11600   0.08457  -2.55173
   D79        1.44894   0.00145   0.04181   0.15644   0.12010   1.56904
   D80        2.53072  -0.00018   0.05069   0.12393   0.11248   2.64320
   D81        0.39916  -0.00005   0.03411   0.08889   0.07827   0.47743
   D82       -1.79878   0.00085   0.04927   0.12933   0.11381  -1.68498
   D83       -1.06437   0.00003  -0.00019  -0.00196  -0.00112  -1.06549
   D84        3.09189   0.00006  -0.00040  -0.00241  -0.00159   3.09030
   D85        1.06456  -0.00002  -0.00038  -0.00271  -0.00170   1.06286
   D86        1.06519  -0.00004  -0.00066  -0.00404  -0.00266   1.06253
   D87       -1.06174  -0.00001  -0.00087  -0.00449  -0.00313  -1.06487
   D88       -3.08907  -0.00009  -0.00084  -0.00479  -0.00324  -3.09230
   D89       -3.14064   0.00001  -0.00031  -0.00245  -0.00155   3.14099
   D90        1.01562   0.00005  -0.00053  -0.00290  -0.00203   1.01360
   D91       -1.01171  -0.00004  -0.00050  -0.00321  -0.00213  -1.01384
   D92        0.04775  -0.00004   0.00113  -0.00111   0.00052   0.04828
   D93       -3.08995  -0.00004   0.00070  -0.00080   0.00023  -3.08973
   D94        2.17686  -0.00010   0.00138  -0.00083   0.00097   2.17783
   D95       -0.96084  -0.00009   0.00096  -0.00053   0.00068  -0.96017
   D96       -2.08283   0.00007   0.00127   0.00014   0.00133  -2.08149
   D97        1.06265   0.00008   0.00084   0.00045   0.00104   1.06369
   D98       -3.13284  -0.00022   0.00127  -0.01031  -0.00395  -3.13679
   D99        0.02665  -0.00010  -0.00083  -0.00683  -0.00425   0.02240
   D100       0.00541  -0.00023   0.00163  -0.01057  -0.00369   0.00171
   D101      -3.11829  -0.00011  -0.00046  -0.00710  -0.00400  -3.12229
   D102       3.13554   0.00010  -0.00044   0.00532   0.00227   3.13781
   D103      -0.00516   0.00003  -0.00011   0.00123   0.00053  -0.00463
   D104      -0.00306   0.00011  -0.00077   0.00555   0.00204  -0.00102
   D105       3.13942   0.00004  -0.00044   0.00146   0.00029   3.13972
   D106      -0.00585   0.00026  -0.00192   0.01187   0.00405  -0.00180
   D107       3.08166   0.00023  -0.00072   0.01345   0.00609   3.08774
   D108       3.11906   0.00016   0.00005   0.00866   0.00436   3.12341
   D109      -0.07662   0.00012   0.00125   0.01024   0.00639  -0.07023
   D110      -0.00052   0.00006  -0.00041   0.00175   0.00044  -0.00008
   D111      -3.14085  -0.00006   0.00066  -0.00342  -0.00109   3.14125
   D112       3.14018   0.00013  -0.00075   0.00584   0.00219  -3.14082
   D113      -0.00015   0.00001   0.00032   0.00067   0.00066   0.00051
   D114       0.00382  -0.00019   0.00140  -0.00818  -0.00270   0.00113
   D115      -3.06946  -0.00018  -0.00024  -0.01092  -0.00574  -3.07520
   D116      -3.13907  -0.00007   0.00030  -0.00285  -0.00112  -3.14019
   D117       0.07084  -0.00006  -0.00134  -0.00559  -0.00417   0.06667
   D118      -1.14822   0.00015  -0.01003  -0.02216  -0.02098  -1.16919
   D119       0.96338  -0.00011   0.00170   0.00280   0.00286   0.96624
   D120       3.02282  -0.00020  -0.00509  -0.01362  -0.01202   3.01080
   D121       1.91920   0.00015  -0.00829  -0.01943  -0.01783   1.90137
   D122      -2.25239  -0.00011   0.00343   0.00553   0.00600  -2.24638
   D123      -0.19295  -0.00021  -0.00336  -0.01089  -0.00888  -0.20182
   D124      -1.66176   0.00109  -0.00062   0.03517   0.01609  -1.64567
   D125       1.60227   0.00031   0.02197   0.04995   0.04604   1.64832
   D126       2.62976   0.00097   0.00038   0.03577   0.01921   2.64897
   D127      -0.38939   0.00019   0.02297   0.05055   0.04917  -0.34022
   D128       0.49530   0.00099  -0.00050   0.03431   0.01662   0.51192
   D129      -2.52385   0.00021   0.02209   0.04909   0.04657  -2.47728
         Item               Value     Threshold  Converged?
 Maximum Force            0.004538     0.000450     NO 
 RMS     Force            0.000500     0.000300     NO 
 Maximum Displacement     0.298136     0.001800     NO 
 RMS     Displacement     0.077410     0.001200     NO 
 Predicted change in Energy=-6.322960D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384208   -2.648166    3.075851
      2          6           0       -3.203062   -3.155236    1.617747
      3          6           0       -1.941502   -2.638934    0.987790
      4          6           0       -1.711117   -1.698872   -0.001990
      5          7           0       -0.661447   -3.033706    1.409993
      6          6           0        0.281050   -2.346709    0.703971
      7          7           0       -0.325945   -1.509309   -0.163324
      8          6           0       -2.046023    4.208541    2.700643
      9          6           0       -2.425696    4.025414    1.205490
     10          6           0       -1.372155    3.295119    0.421852
     11          6           0       -1.282114    1.972511    0.024414
     12          7           0       -0.176812    3.883015   -0.023643
     13          6           0        0.584430    2.942205   -0.654959
     14          7           0       -0.058558    1.755002   -0.636450
     15          6           0        5.226608    0.279527    2.435484
     16          6           0        5.729685   -0.102568    1.027472
     17          6           0        4.617998   -0.209700    0.018520
     18          6           0        3.255647    0.018344    0.115766
     19          7           0        4.816910   -0.602786   -1.314760
     20          6           0        3.623324   -0.607521   -1.974385
     21          7           0        2.639382   -0.233212   -1.131963
     22         30           0        0.613095   -0.068533   -1.254170
     23          1           0       -4.324931   -3.029892    3.487606
     24          1           0       -3.416006   -1.554092    3.113891
     25          1           0       -2.575182   -2.993055    3.733123
     26          1           0       -4.054217   -2.830685    1.009874
     27          1           0       -3.211415   -4.253785    1.600974
     28          1           0       -2.439842   -1.167279   -0.592885
     29          1           0       -0.472304   -3.727257    2.125679
     30          1           0        1.345002   -2.471464    0.828198
     31          1           0       -1.886974    3.241625    3.189745
     32          1           0       -2.853708    4.728492    3.227682
     33          1           0       -1.134544    4.808989    2.819730
     34          1           0       -3.359608    3.456884    1.136888
     35          1           0       -2.625196    5.004478    0.749177
     36          1           0       -1.986782    1.178387    0.210463
     37          1           0        0.073190    4.859580    0.092894
     38          1           0        1.544972    3.139066   -1.103829
     39          1           0        4.729366    1.257284    2.434295
     40          1           0        4.531189   -0.470561    2.832260
     41          1           0        6.072732    0.342733    3.126783
     42          1           0        6.266945   -1.060725    1.077869
     43          1           0        6.460688    0.644121    0.684855
     44          1           0        2.697693    0.352577    0.975645
     45          1           0        5.713376   -0.845536   -1.724547
     46          1           0        3.511248   -0.874246   -3.013186
     47          8           0       -0.171024   -0.222990   -3.224003
     48          1           0        0.236752   -0.738156   -3.946959
     49          1           0       -0.918890    0.307867   -3.560914
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554350   0.000000
     3  C    2.538009   1.501648   0.000000
     4  C    3.629531   2.640159   1.384361   0.000000
     5  N    3.215144   2.552985   1.404507   2.208457   0.000000
     6  C    4.376164   3.691577   2.259576   2.210612   1.363354
     7  N    4.598068   3.762857   2.282792   1.407361   2.216230
     8  C    6.996138   7.532371   7.059228   6.504914   7.485517
     9  C    6.996690   7.234362   6.685460   5.893732   7.279119
    10  C    6.812834   6.810981   5.988107   5.023394   6.444808
    11  C    5.922898   5.702853   4.756922   3.696456   5.231373
    12  N    7.908892   7.835134   6.831760   5.788957   7.080340
    13  C    7.805209   7.529215   6.342560   5.218765   6.444203
    14  N    6.650490   6.251379   5.048792   3.881074   5.242435
    15  C    9.117435   9.139235   7.873692   7.614944   6.833618
    16  C    9.681890   9.458392   8.079718   7.679422   7.041624
    17  C    8.906666   8.508976   7.061706   6.501980   6.146849
    18  C    7.743388   7.351358   5.901856   5.256562   5.131633
    19  N    9.524673   8.912606   7.424538   6.748327   6.583772
    20  C    8.875507   8.123657   6.623322   5.791170   5.974919
    21  N    7.734426   7.087544   5.591542   4.727774   5.019938
    22  Zn   6.432886   5.686712   4.261374   3.102890   4.185030
    23  H    1.095543   2.184187   3.476013   4.558609   4.211603
    24  H    1.095197   2.201694   2.805593   3.554760   3.560916
    25  H    1.097943   2.212545   2.839685   4.046305   3.010144
    26  H    2.179561   1.095129   2.121514   2.791949   3.422309
    27  H    2.187037   1.098709   2.143926   3.368674   2.833267
    28  H    4.067490   3.069425   2.216448   1.078326   3.264622
    29  H    3.247530   2.835884   2.153551   3.189981   1.014394
    30  H    5.239141   4.666456   3.294635   3.259751   2.163432
    31  H    6.078184   6.717372   6.279534   5.884437   6.636957
    32  H    7.397267   8.054011   7.754237   7.283357   8.268114
    33  H    7.793315   8.315793   7.712247   7.116656   7.982421
    34  H    6.405608   6.631430   6.260372   5.531400   7.034374
    35  H    8.034455   8.226134   7.677638   6.806959   8.300927
    36  H    4.980538   4.715938   3.895925   2.898232   4.575709
    37  H    8.787371   8.791830   7.815851   6.797503   8.036069
    38  H    8.675171   8.340805   7.065101   5.934797   7.020733
    39  H    9.027415   9.113753   7.859604   7.493609   6.965821
    40  H    8.213088   8.276542   7.071042   6.964776   5.962887
    41  H    9.918760  10.027628   8.814396   8.633984   7.726376
    42  H    9.982818   9.713880   8.359273   8.076063   7.211489
    43  H   10.652606  10.425616   9.025908   8.528762   8.048419
    44  H    7.099637   6.894632   5.520091   4.960022   4.789508
    45  H   10.443148   9.798393   8.316862   7.669321   7.433156
    46  H    9.368591   8.469381   6.989593   6.084441   6.452842
    47  O    7.476242   6.421359   5.168227   3.864128   5.441926
    48  H    8.128921   6.974277   5.719221   4.503327   5.896885
    49  H    7.672196   6.635439   5.515440   4.161799   5.995191
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349771   0.000000
     8  C    7.236937   6.622295   0.000000
     9  C    6.941321   6.075835   1.553438   0.000000
    10  C    5.885822   4.951719   2.545845   1.502454   0.000000
    11  C    4.643375   3.615602   3.570096   2.630044   1.383964
    12  N    6.288761   5.396194   3.319887   2.566812   1.404611
    13  C    5.469126   4.570171   4.447803   3.700739   2.261038
    14  N    4.328520   3.309240   4.594133   3.761762   2.284185
    15  C    5.861211   6.386281   8.270345   8.608270   7.529420
    16  C    5.901563   6.329895   9.046922   9.142329   7.896023
    17  C    4.883212   5.115136   8.433493   8.304138   6.951860
    18  C    3.845476   3.903769   7.235125   7.037170   5.678687
    19  N    5.262182   5.347573   9.293663   8.956966   7.517580
    20  C    4.622679   4.437329   8.785889   8.256291   6.776973
    21  N    3.660499   3.370437   7.508067   7.018163   5.563802
    22  Zn   3.022359   2.036560   6.403500   5.660794   4.250226
    23  H    5.424981   5.624354   7.629393   7.654573   7.623877
    24  H    4.483769   4.504512   5.937640   5.979431   5.910944
    25  H    4.213264   4.737391   7.294450   7.461245   7.207837
    26  H    4.372910   4.125826   7.512805   7.049570   6.713024
    27  H    4.079077   4.355552   8.612686   8.325797   7.858699
    28  H    3.236687   2.184048   6.316792   5.495309   4.699217
    29  H    2.120073   3.190651   8.110737   8.047757   7.281931
    30  H    1.078420   2.168161   7.721889   7.521299   6.387608
    31  H    6.489134   6.020902   1.095191   2.200412   2.815871
    32  H    8.139673   7.536489   1.095661   2.183293   3.481700
    33  H    7.595022   7.033729   1.097959   2.210618   2.845713
    34  H    6.864655   5.962947   2.176194   1.095502   2.118352
    35  H    7.904951   6.967685   2.185676   1.098448   2.144566
    36  H    4.220535   3.181479   3.922542   3.047669   2.214273
    37  H    7.235138   6.386525   3.422758   2.859744   2.155174
    38  H    5.912644   5.098261   5.339759   4.678116   3.295707
    39  H    5.980828   6.321221   7.395050   7.769648   6.740271
    40  H    5.110110   5.800368   8.072858   8.441470   7.405395
    41  H    6.829839   7.429531   9.002235   9.459217   8.453376
    42  H    6.133880   6.723688   9.975169  10.072095   8.818139
    43  H    6.865374   7.170429   9.441008   9.522186   8.273475
    44  H    3.633195   3.729109   6.351922   6.308064   5.052613
    45  H    6.136887   6.273070  10.263249   9.927526   8.482736
    46  H    5.139999   4.821729   9.453350   8.777882   7.282220
    47  O    4.488154   3.323608   7.632530   6.538569   5.206925
    48  H    4.921438   3.902204   8.594852   7.505195   6.159740
    49  H    5.164869   3.898375   7.462760   6.229706   4.999155
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207721   0.000000
    13  C    2.210395   1.364981   0.000000
    14  N    1.407530   2.217647   1.350270   0.000000
    15  C    7.144433   6.944737   6.179847   6.288623   0.000000
    16  C    7.380882   7.202529   6.210867   6.302616   1.543237
    17  C    6.290739   6.304148   5.163114   5.114607   2.539974
    18  C    4.941496   5.170772   4.034647   3.816511   3.055159
    19  N    6.754528   6.835690   5.560233   5.457972   3.874359
    20  C    5.891951   6.197689   4.855545   4.574696   4.775387
    21  N    4.645488   5.109076   3.812301   3.387833   4.436588
    22  Zn   3.064712   4.213417   3.069922   2.039112   5.917701
    23  H    6.802680   8.793409   8.770896   7.622662  10.163223
    24  H    5.151241   7.063897   7.101015   6.023921   8.860992
    25  H    6.331144   8.194254   8.029055   6.926082   8.559298
    26  H    5.632616   7.821521   7.590452   6.301126   9.891384
    27  H    6.706303   8.834914   8.442745   7.145074   9.614966
    28  H    3.402891   5.563345   5.102738   3.769899   8.368913
    29  H    6.128495   7.913478   7.302764   6.152699   6.973370
    30  H    5.224626   6.589458   5.664454   4.688090   5.021771
    31  H    3.463498   3.696200   4.580310   4.493653   7.742478
    32  H    4.508465   4.295546   5.485117   5.620144   9.258097
    33  H    3.985120   3.139976   4.302699   4.736007   7.818435
    34  H    2.785128   3.414470   4.362458   4.115587   9.246894
    35  H    3.394404   2.801698   4.065251   4.366542   9.317704
    36  H    1.077869   3.262792   3.235914   2.183528   7.602083
    37  H    3.190096   1.014772   2.120608   3.191819   7.281643
    38  H    3.259786   2.164441   1.078369   2.169190   5.853045
    39  H    6.515902   6.083298   5.437182   5.709765   1.096931
    40  H    6.902687   7.019621   6.275713   6.168537   1.097120
    41  H    8.147063   7.843187   7.154040   7.331381   1.094448
    42  H    8.203571   8.196090   7.163597   7.132965   2.172947
    43  H    7.883641   7.419489   6.450326   6.743921   2.172691
    44  H    4.400897   4.661046   3.718995   3.487487   2.920938
    45  H    7.741908   7.742518   6.465067   6.423549   4.336885
    46  H    6.348809   6.720915   5.356566   5.030441   5.827663
    47  O    4.075163   5.205921   4.145981   3.258916   7.836884
    48  H    5.042467   6.076073   4.950071   4.154818   8.165165
    49  H    3.969578   5.083764   4.200510   3.374443   8.586311
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505095   0.000000
    18  C    2.639450   1.384724   0.000000
    19  N    2.563089   1.404179   2.206751   0.000000
    20  C    3.701741   2.262589   2.212606   1.363736   0.000000
    21  N    3.772294   2.288904   1.414174   2.216219   1.348304
    22  Zn   5.602369   4.204629   2.977809   4.238060   3.141766
    23  H   10.757174   9.998200   8.838903  10.607866   9.943640
    24  H    9.492299   8.714008   7.481462   9.396747   8.737204
    25  H    9.200342   8.560793   7.493488   9.264855   8.757163
    26  H   10.157148   9.113706   7.896233   9.437390   8.531875
    27  H    9.874451   8.953128   7.891757   9.288988   8.531828
    28  H    8.396448   7.148697   5.860586   7.314383   6.243705
    29  H    7.266987   6.536398   5.653928   7.040932   6.581599
    30  H    4.987668   4.060007   3.218271   4.487580   4.064420
    31  H    8.594914   8.017665   6.803339   8.944949   8.476293
    32  H   10.092309   9.513718   8.318276  10.387236   9.873524
    33  H    8.628629   8.131774   7.038144   9.044398   8.657912
    34  H    9.762014   8.850806   7.525147   9.452351   8.657987
    35  H    9.796092   8.954628   7.736087   9.543909   8.829288
    36  H    7.864618   6.751795   5.370077   7.196465   6.279834
    37  H    7.582367   6.808700   5.793627   7.370333   6.838588
    38  H    5.706352   4.681600   3.762010   4.975091   4.371994
    39  H    2.197495   2.828500   3.013702   4.186041   4.912972
    40  H    2.197515   2.827140   3.040622   4.158953   4.893548
    41  H    2.173265   3.476023   4.136113   4.711518   5.737988
    42  H    1.099660   2.136701   3.340352   2.834957   4.063297
    43  H    1.099680   2.137410   3.314778   2.873194   4.085193
    44  H    3.066402   2.218066   1.078155   3.263397   3.237478
    45  H    2.850593   2.154629   3.189589   1.015138   2.118346
    46  H    4.673743   3.295111   3.263800   2.159420   1.078337
    47  O    7.273783   5.783499   4.791071   5.354339   4.013289
    48  H    7.437826   5.932925   5.117788   5.284378   3.921350
    49  H    8.088591   6.613422   5.570328   6.226869   4.897623
                   21         22         23         24         25
    21  N    0.000000
    22  Zn   2.036638   0.000000
    23  H    8.812689   7.459101   0.000000
    24  H    7.512638   6.125399   1.773074   0.000000
    25  H    7.647057   6.602351   1.767274   1.777933   0.000000
    26  H    7.492569   5.877004   2.500425   2.542418   3.103223
    27  H    7.606956   6.347839   2.509424   3.101470   2.557400
    28  H    5.192456   3.311339   4.865521   3.852624   4.697459
    29  H    5.701155   5.097817   4.145346   3.790065   2.746821
    30  H    3.244599   3.262824   6.287482   5.360333   4.906984
    31  H    7.158181   6.079134   6.735301   5.034143   6.296040
    32  H    8.590637   7.424093   7.900922   6.308723   7.743082
    33  H    7.435200   6.590989   8.489563   6.766122   7.986339
    34  H    7.399485   5.824783   6.966777   5.387170   6.996961
    35  H    7.660801   6.343136   8.656743   7.016559   8.536215
    36  H    5.019574   3.234088   5.823763   4.235448   5.491473
    37  H    5.832851   5.137351   9.649420   7.901652   9.051465
    38  H    3.545530   3.343604   9.674351   8.026593   8.830327
    39  H    4.394065   5.683859  10.073214   8.643656   8.550366
    40  H    4.398901   5.675561   9.241780   8.025663   7.594408
    41  H    5.500593   7.012098  10.936918   9.676480   9.288786
    42  H    4.327510   6.195875  11.039578   9.906984   9.432257
    43  H    4.321218   6.201777  11.733855  10.405838  10.206270
    44  H    2.188278   3.081389   8.189523   6.751651   6.826430
    45  H    3.189911   5.180526  11.519790  10.356552  10.153728
    46  H    2.170271   3.484624  10.407344   9.273086   9.329881
    47  O    3.503587   2.125780   8.377310   7.243662   7.864784
    48  H    3.735212   2.800204   9.018523   7.991496   8.483820
    49  H    4.342105   2.794588   8.510193   7.365834   8.175719
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.756396   0.000000
    28  H    2.818148   3.864564   0.000000
    29  H    3.857326   2.838182   4.220815   0.000000
    30  H    5.414204   4.953260   4.247989   2.561850   0.000000
    31  H    6.806006   7.775571   5.835442   7.190190   6.975812
    32  H    7.968754   9.135394   7.037622   8.853540   8.673295
    33  H    8.376436   9.377240   7.004679   8.589981   7.944769
    34  H    6.327095   7.726044   5.022048   7.805518   7.574560
    35  H    7.968679   9.315827   6.318708   9.097961   8.465130
    36  H    4.581048   5.739490   2.520472   5.479694   4.980341
    37  H    8.775905   9.803895   6.565718   8.841015   7.476790
    38  H    8.453199   9.197468   5.889347   7.851466   5.937235
    39  H    9.792435   9.701666   8.151065   7.210982   5.285549
    40  H    9.088479   8.704985   7.798224   6.011677   4.262823
    41  H   10.821597  10.471459   9.411694   7.772035   5.962771
    42  H   10.472046  10.015417   8.866279   7.322962   5.126211
    43  H   11.078950  10.880181   9.172416   8.321737   5.991466
    44  H    7.464757   7.518455   5.582518   5.293061   3.134760
    45  H   10.335557  10.115688   8.237666   7.835253   5.314400
    46  H    8.789137   8.826436   6.431112   7.100444   4.690412
    47  O    6.309117   6.983672   3.600277   6.402324   4.875890
    48  H    6.881953   7.418158   4.312553   6.805470   5.199491
    49  H    6.369685   7.260126   3.646718   6.987060   5.666939
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.773919   0.000000
    33  H    1.777553   1.768736   0.000000
    34  H    2.535588   2.498867   3.100170   0.000000
    35  H    3.099838   2.504270   2.558798   1.756339   0.000000
    36  H    3.625332   4.739031   4.551468   2.816818   3.916217
    37  H    4.006308   4.290782   2.982753   3.852477   2.780825
    38  H    5.497594   6.374687   5.036146   5.401548   4.929878
    39  H    6.948688   8.377455   6.866485   8.482512   8.424409
    40  H    7.423000   9.040089   7.744310   8.975733   9.248196
    41  H    8.471390   9.946174   8.484489  10.130481  10.150804
    42  H    9.458151  11.014673   9.605710  10.634039  10.768700
    43  H    9.094227  10.483608   8.921400  10.225174  10.078202
    44  H    5.853887   7.418783   6.160057   6.808348   7.072808
    45  H    9.930784  11.357345   9.975877  10.441153  10.482069
    46  H    9.195518  10.528617   9.375792   9.120881   9.293585
    47  O    7.488938   8.563772   7.923124   6.536506   7.009675
    48  H    8.442831   9.534707   8.856599   7.508506   7.951244
    49  H    7.423983   8.328894   7.811481   6.159769   6.598979
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.220011   0.000000
    38  H    4.247930   2.560949   0.000000
    39  H    7.075189   6.335509   5.118573   0.000000
    40  H    7.216425   7.469155   6.118798   1.784124   0.000000
    41  H    8.611563   8.099437   6.798394   1.766514   1.767639
    42  H    8.595931   8.624545   6.685437   3.094706   2.537525
    43  H    8.477632   7.675979   5.795550   2.536530   3.094646
    44  H    4.817860   5.289644   3.662990   2.659671   2.736107
    45  H    8.193471   8.225761   5.799822   4.762992   4.722570
    46  H    6.695787   7.371889   4.859893   5.975139   5.947477
    47  O    4.129938   6.074040   4.329342   7.630293   7.671402
    48  H    5.089341   6.905202   4.982738   8.055171   8.029422
    49  H    4.015157   5.920526   4.485931   8.291365   8.436942
                   41         42         43         44         45
    41  H    0.000000
    42  H    2.491077   0.000000
    43  H    2.490855   1.760255   0.000000
    44  H    4.002297   3.840239   3.785458   0.000000
    45  H    5.007647   2.864660   2.929637   4.221476   0.000000
    46  H    6.763244   4.936129   4.967911   4.251793   2.551623
    47  O    8.923957   7.788154   7.746655   5.118384   6.104269
    48  H    9.233895   7.855964   7.880468   5.610523   5.911350
    49  H    9.675189   8.661846   8.520434   5.801900   6.977789
                   46         47         48         49
    46  H    0.000000
    47  O    3.745358   0.000000
    48  H    3.407753   0.976905   0.000000
    49  H    4.617740   0.977047   1.605833   0.000000
 Stoichiometry    C15H26N6OZn(2+)
 Framework group  C1[X(C15H26N6OZn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.391351   -3.027526    1.869699
      2          6           0       -3.860146   -3.455039    0.472896
      3          6           0       -2.507629   -2.874239    0.175714
      4          6           0       -2.090741   -1.879431   -0.692052
      5          7           0       -1.345466   -3.255879    0.865908
      6          6           0       -0.292061   -2.509254    0.428161
      7          7           0       -0.713784   -1.645323   -0.519285
      8          6           0       -3.260757    3.872410    2.111748
      9          6           0       -3.278475    3.755340    0.562829
     10          6           0       -2.046070    3.093868    0.014194
     11          6           0       -1.817332    1.795961   -0.408265
     12          7           0       -0.803138    3.735039   -0.116006
     13          6           0        0.117835    2.847935   -0.593528
     14          7           0       -0.467133    1.644713   -0.775999
     15          6           0        4.019250    0.155833    3.371578
     16          6           0        4.847255   -0.140926    2.103539
     17          6           0        4.002853   -0.226159    0.860546
     18          6           0        2.647200   -0.039490    0.648835
     19          7           0        4.518290   -0.545734   -0.405911
     20          6           0        3.509903   -0.548619   -1.324020
     21          7           0        2.344972   -0.243688   -0.717492
     22         30           0        0.396691   -0.126733   -1.299227
     23          1           0       -5.386654   -3.454412    2.035089
     24          1           0       -4.472056   -1.938014    1.946550
     25          1           0       -3.743242   -3.383755    2.681200
     26          1           0       -4.559841   -3.122734   -0.301254
     27          1           0       -3.823215   -4.551160    0.407202
     28          1           0       -2.683065   -1.338043   -1.412356
     29          1           0       -1.300496   -3.979574    1.575301
     30          1           0        0.718525   -2.611934    0.790324
     31          1           0       -3.182578    2.886489    2.582165
     32          1           0       -4.187077    4.343402    2.458982
     33          1           0       -2.424434    4.489971    2.464871
     34          1           0       -4.149444    3.166492    0.254940
     35          1           0       -3.404000    4.750655    0.115415
     36          1           0       -2.515625    0.975047   -0.425258
     37          1           0       -0.623519    4.710716    0.097427
     38          1           0        1.147896    3.092665   -0.798372
     39          1           0        3.499369    1.118884    3.297302
     40          1           0        3.279731   -0.631558    3.563409
     41          1           0        4.680287    0.206288    4.242381
     42          1           0        5.393971   -1.085844    2.235763
     43          1           0        5.609020    0.641267    1.972446
     44          1           0        1.893959    0.235823    1.369424
     45          1           0        5.493521   -0.743573   -0.606634
     46          1           0        3.650342   -0.765204   -2.371005
     47          8           0        0.094032   -0.201821   -3.402011
     48          1           0        0.676473   -0.668690   -4.032200
     49          1           0       -0.575413    0.325448   -3.879977
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2022957      0.1516447      0.1191961
 Standard basis: LANL2DZ (5D, 7F)
 There are   270 symmetry adapted cartesian basis functions of A   symmetry.
 There are   268 symmetry adapted basis functions of A   symmetry.
   268 basis functions,   693 primitive gaussians,   270 cartesian basis functions
    88 alpha electrons       88 beta electrons
       nuclear repulsion energy      2019.8966311371 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12835 LenP2D=   49963.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   268 RedAO= T EigKep=  1.65D-03  NBF=   268
 NBsUse=   268 1.00D-06 EigRej= -1.00D+00 NBFU=   268
 Initial guess from the checkpoint file:  "crystal_high_re_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999990   -0.000719    0.001139   -0.004186 Ang=  -0.50 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1056.08773649     A.U. after   11 cycles
            NFock= 11  Conv=0.80D-08     -V/T= 1.9603
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12835 LenP2D=   49963.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000405081    0.000352754    0.000405282
      3        6           0.000604730   -0.001667595    0.000320626
      4        6          -0.000519108    0.002003843    0.000839081
      5        7          -0.000757007    0.000477231   -0.000785340
      6        6          -0.000518054    0.000476706   -0.000025069
      7        7           0.002667685   -0.002062404    0.000210742
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000151518    0.000174128    0.000473023
     10        6          -0.000114514    0.000664466   -0.000815636
     11        6          -0.000201908   -0.000882778    0.002721985
     12        7          -0.000956018   -0.001064988   -0.000717078
     13        6          -0.000497892   -0.000191307   -0.000002779
     14        7           0.001621806    0.001541584   -0.001184380
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000071288    0.000063268   -0.000188537
     17        6          -0.000104020   -0.000137430   -0.000024505
     18        6           0.000066166    0.000125267   -0.000287901
     19        7           0.000177055    0.000077325    0.000071570
     20        6          -0.000860223   -0.000105314   -0.000615397
     21        7           0.000838504    0.000166914    0.001415124
     22       30          -0.004747168   -0.000182763   -0.004864191
     23        1           0.000250865    0.000175206   -0.000163293
     24        1           0.000014730    0.000651664    0.000064577
     25        1          -0.000110262    0.000195596   -0.000114175
     26        1           0.000012383    0.000007272   -0.000205516
     27        1           0.000047822    0.000158773    0.000282932
     28        1          -0.000022174   -0.000625508   -0.000140354
     29        1           0.000038734   -0.000137289   -0.000131504
     30        1          -0.000139515    0.000023767    0.000136429
     31        1           0.000081964   -0.000546847    0.000299047
     32        1           0.000173907   -0.000268022   -0.000177546
     33        1          -0.000262023   -0.000345760   -0.000025626
     34        1          -0.000111818    0.000062681   -0.000127419
     35        1           0.000175298    0.000050100    0.000179846
     36        1          -0.000044225    0.000529210   -0.000475261
     37        1          -0.000007803   -0.000067414    0.000007114
     38        1           0.000141744    0.000057740    0.000375056
     39        1          -0.000031291    0.000049695   -0.000035395
     40        1           0.000007042    0.000026071   -0.000029003
     41        1          -0.000024573   -0.000010580   -0.000044965
     42        1          -0.000040016    0.000034968    0.000036787
     43        1          -0.000028317    0.000002098    0.000003673
     44        1           0.000042475   -0.000198954   -0.000012831
     45        1          -0.000028967    0.000037626   -0.000030161
     46        1           0.000140888   -0.000047469    0.000009023
     47        8           0.005956597    0.001487023    0.002368727
     48        1          -0.001942185   -0.001723062   -0.000117692
     49        1          -0.000441378    0.000633344    0.001049332
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.005956597 RMS     0.000995889

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.004405076 RMS     0.000456864
 Search for a local minimum.
 Step number   6 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    5    6
 DE= -6.18D-04 DEPred=-6.32D-04 R= 9.77D-01
 TightC=F SS=  1.41D+00  RLast= 3.63D-01 DXNew= 3.0333D+00 1.0892D+00
 Trust test= 9.77D-01 RLast= 3.63D-01 DXMaxT set to 1.80D+00
 ITU=  1  1  1  1  1  0
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00270   0.00718
     Eigenvalues ---    0.00755   0.00882   0.00960   0.01140   0.01378
     Eigenvalues ---    0.01424   0.01428   0.01590   0.01669   0.01755
     Eigenvalues ---    0.01843   0.01866   0.01872   0.01919   0.01938
     Eigenvalues ---    0.01991   0.02080   0.02124   0.02167   0.02269
     Eigenvalues ---    0.02282   0.02291   0.02795   0.03066   0.03201
     Eigenvalues ---    0.03947   0.04048   0.04163   0.04722   0.05231
     Eigenvalues ---    0.05300   0.05315   0.05333   0.05361   0.05369
     Eigenvalues ---    0.05552   0.05555   0.05572   0.06249   0.07782
     Eigenvalues ---    0.09105   0.09382   0.09436   0.09469   0.09905
     Eigenvalues ---    0.11443   0.11691   0.12588   0.12839   0.12914
     Eigenvalues ---    0.13113   0.14149   0.15991   0.15996   0.15997
     Eigenvalues ---    0.15998   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16003   0.16041   0.16092
     Eigenvalues ---    0.16248   0.16662   0.19283   0.20519   0.22001
     Eigenvalues ---    0.22600   0.22746   0.22780   0.23018   0.23288
     Eigenvalues ---    0.23564   0.23846   0.24745   0.24796   0.24887
     Eigenvalues ---    0.25061   0.27376   0.27426   0.28011   0.31816
     Eigenvalues ---    0.31983   0.32173   0.33709   0.33717   0.33760
     Eigenvalues ---    0.33782   0.33845   0.33906   0.34021   0.34023
     Eigenvalues ---    0.34089   0.34096   0.34111   0.34205   0.34238
     Eigenvalues ---    0.34254   0.34396   0.35742   0.36016   0.36195
     Eigenvalues ---    0.36318   0.36340   0.36358   0.39271   0.39520
     Eigenvalues ---    0.40246   0.42774   0.42874   0.43047   0.45308
     Eigenvalues ---    0.45416   0.45481   0.45536   0.45577   0.45626
     Eigenvalues ---    0.48748   0.49451   0.49635   0.50115   0.53338
     Eigenvalues ---    0.54328   0.54974   0.552331000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     6    5    4
 RFO step:  Lambda=-1.85360715D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    1.73455   -0.76674    0.03219
 Iteration  1 RMS(Cart)=  0.07355427 RMS(Int)=  0.00178604
 Iteration  2 RMS(Cart)=  0.00294498 RMS(Int)=  0.00015536
 Iteration  3 RMS(Cart)=  0.00001189 RMS(Int)=  0.00015532
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00015532
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39523   0.00011   0.00000   0.00000   0.00000  -6.39523
    Y1       -5.00431   0.00111   0.00000   0.00000   0.00000  -5.00431
    Z1        5.81252   0.00006   0.00000   0.00000   0.00000   5.81252
    X8       -3.86642   0.00009   0.00000   0.00000   0.00000  -3.86642
    Y8        7.95299  -0.00110   0.00000   0.00000   0.00000   7.95299
    Z8        5.10348   0.00012   0.00000   0.00000   0.00000   5.10348
   X15        9.87686   0.00016   0.00000   0.00000   0.00000   9.87686
   Y15        0.52823   0.00003   0.00000   0.00000   0.00000   0.52823
   Z15        4.60240  -0.00025   0.00000   0.00000   0.00000   4.60240
    R1        2.93730  -0.00029  -0.00047  -0.00105  -0.00140   2.93589
    R2        2.07028  -0.00034   0.00006  -0.00096  -0.00089   2.06939
    R3        2.06962   0.00065  -0.00029   0.00184   0.00138   2.07100
    R4        2.07481  -0.00021   0.00021  -0.00059  -0.00027   2.07454
    R5        2.83770   0.00020   0.00007   0.00098   0.00104   2.83874
    R6        2.06949   0.00011   0.00020   0.00042   0.00061   2.07011
    R7        2.07626  -0.00016  -0.00017  -0.00059  -0.00077   2.07549
    R8        2.61606   0.00037   0.00026   0.00089   0.00097   2.61703
    R9        2.65413  -0.00083   0.00062  -0.00237  -0.00166   2.65247
   R10        2.65953   0.00070  -0.00111   0.00208   0.00089   2.66042
   R11        2.03774  -0.00022   0.00053  -0.00077  -0.00024   2.03750
   R12        2.57637   0.00015   0.00071   0.00052   0.00135   2.57771
   R13        1.91693   0.00001  -0.00002   0.00001  -0.00001   1.91691
   R14        2.55070  -0.00063   0.00067  -0.00150  -0.00084   2.54985
   R15        2.03792  -0.00012   0.00011  -0.00041  -0.00030   2.03762
   R16        3.84854   0.00062   0.00130   0.00938   0.01058   3.85912
   R17        2.93557  -0.00005  -0.00053  -0.00048  -0.00106   2.93451
   R18        2.06961   0.00063  -0.00003   0.00176   0.00152   2.07113
   R19        2.07050  -0.00034   0.00001  -0.00097  -0.00086   2.06964
   R20        2.07484  -0.00041   0.00013  -0.00112  -0.00084   2.07400
   R21        2.83923   0.00029   0.00027   0.00156   0.00173   2.84096
   R22        2.07020   0.00007   0.00016   0.00032   0.00048   2.07068
   R23        2.07577  -0.00006   0.00000  -0.00024  -0.00024   2.07552
   R24        2.61531   0.00005   0.00073   0.00019   0.00064   2.61595
   R25        2.65433  -0.00077  -0.00012  -0.00222  -0.00224   2.65209
   R26        2.65985   0.00154   0.00007   0.00470   0.00462   2.66446
   R27        2.03688  -0.00044  -0.00027  -0.00172  -0.00199   2.03489
   R28        2.57944  -0.00032   0.00051  -0.00075  -0.00012   2.57932
   R29        1.91764  -0.00007  -0.00004  -0.00014  -0.00018   1.91746
   R30        2.55164  -0.00081   0.00030  -0.00180  -0.00152   2.55012
   R31        2.03782  -0.00002  -0.00013  -0.00004  -0.00017   2.03765
   R32        3.85336   0.00083   0.00561   0.01267   0.01808   3.87144
   R33        2.91630   0.00020   0.00006   0.00068   0.00071   2.91701
   R34        2.07290   0.00006  -0.00001   0.00018   0.00016   2.07306
   R35        2.07326  -0.00003  -0.00002  -0.00008  -0.00002   2.07324
   R36        2.06821  -0.00005  -0.00006  -0.00019  -0.00030   2.06791
   R37        2.84422  -0.00015   0.00003  -0.00004   0.00003   2.84425
   R38        2.07806  -0.00005   0.00002  -0.00018  -0.00016   2.07790
   R39        2.07809  -0.00002   0.00006  -0.00008  -0.00002   2.07807
   R40        2.61675  -0.00035  -0.00006  -0.00018  -0.00016   2.61659
   R41        2.65351   0.00012   0.00047   0.00011   0.00055   2.65407
   R42        2.67240  -0.00055  -0.00039  -0.00125  -0.00157   2.67083
   R43        2.03742  -0.00009  -0.00017  -0.00037  -0.00054   2.03688
   R44        2.57709   0.00027   0.00052   0.00058   0.00106   2.57814
   R45        1.91833  -0.00002  -0.00015  -0.00009  -0.00024   1.91809
   R46        2.54793  -0.00010  -0.00045  -0.00040  -0.00085   2.54707
   R47        2.03776  -0.00001  -0.00011  -0.00005  -0.00016   2.03760
   R48        3.84869   0.00009   0.00269   0.00364   0.00639   3.85508
   R49        4.01714  -0.00441   0.00063  -0.03619  -0.03556   3.98158
   R50        1.84608   0.00019  -0.00064   0.00034  -0.00031   1.84578
   R51        1.84635   0.00032  -0.00042   0.00151   0.00109   1.84744
    A1        1.91662  -0.00002   0.00003  -0.00015  -0.00016   1.91646
    A2        1.94106   0.00002  -0.00022   0.00001  -0.00015   1.94091
    A3        1.95328   0.00008  -0.00002   0.00055   0.00043   1.95371
    A4        1.88609  -0.00002   0.00050  -0.00029   0.00032   1.88641
    A5        1.87368   0.00004  -0.00032   0.00089   0.00049   1.87417
    A6        1.89062  -0.00009   0.00004  -0.00101  -0.00092   1.88971
    A7        1.95981  -0.00002   0.00108   0.00030   0.00130   1.96111
    A8        1.91075   0.00009  -0.00098   0.00103  -0.00005   1.91070
    A9        1.91730  -0.00013   0.00086  -0.00172  -0.00071   1.91659
   A10        1.89463  -0.00010  -0.00260  -0.00097  -0.00355   1.89108
   A11        1.92171   0.00012   0.00086   0.00070   0.00157   1.92328
   A12        1.85660   0.00005   0.00071   0.00071   0.00141   1.85801
   A13        2.30936  -0.00038  -0.00317  -0.00301  -0.00649   2.30287
   A14        2.14471   0.00070   0.00224   0.00424   0.00675   2.15146
   A15        1.82773  -0.00032   0.00090  -0.00171  -0.00082   1.82691
   A16        1.91476   0.00009  -0.00039   0.00122   0.00085   1.91561
   A17        2.23202  -0.00029   0.00030  -0.00271  -0.00257   2.22945
   A18        2.13639   0.00021   0.00008   0.00139   0.00129   2.13768
   A19        1.91001   0.00043  -0.00110   0.00188   0.00074   1.91075
   A20        2.18242  -0.00018   0.00041  -0.00064  -0.00024   2.18218
   A21        2.19074  -0.00025   0.00076  -0.00130  -0.00054   2.19020
   A22        1.91186   0.00011   0.00017   0.00014   0.00019   1.91205
   A23        2.17012  -0.00016  -0.00011  -0.00104  -0.00109   2.16904
   A24        2.20118   0.00005  -0.00008   0.00094   0.00092   2.20210
   A25        1.86021  -0.00031   0.00057  -0.00147  -0.00084   1.85937
   A26        2.22751  -0.00100   0.00360  -0.00714  -0.00418   2.22333
   A27        2.18428   0.00127  -0.00541   0.00857   0.00363   2.18792
   A28        1.94041  -0.00001  -0.00010  -0.00041  -0.00038   1.94003
   A29        1.91638  -0.00006   0.00043  -0.00043  -0.00004   1.91635
   A30        1.95170   0.00006  -0.00021   0.00075   0.00047   1.95217
   A31        1.88726  -0.00002   0.00036  -0.00068  -0.00025   1.88701
   A32        1.89002  -0.00006  -0.00049  -0.00060  -0.00105   1.88897
   A33        1.87577   0.00009   0.00003   0.00139   0.00126   1.87703
   A34        1.96917   0.00012   0.00164   0.00246   0.00388   1.97305
   A35        1.90690  -0.00007  -0.00043  -0.00016  -0.00067   1.90622
   A36        1.91681  -0.00006   0.00017  -0.00161  -0.00122   1.91559
   A37        1.88901   0.00000  -0.00203   0.00089  -0.00108   1.88792
   A38        1.92189  -0.00003   0.00038  -0.00145  -0.00101   1.92088
   A39        1.85638   0.00004   0.00014  -0.00023  -0.00012   1.85626
   A40        2.29151   0.00049  -0.00164   0.00226   0.00021   2.29172
   A41        2.16364  -0.00013   0.00106  -0.00054   0.00090   2.16454
   A42        1.82714  -0.00036   0.00061  -0.00182  -0.00118   1.82596
   A43        1.91673  -0.00016  -0.00023   0.00024  -0.00005   1.91668
   A44        2.22937  -0.00005   0.00342  -0.00087   0.00224   2.23161
   A45        2.13590   0.00023  -0.00233   0.00150  -0.00114   2.13476
   A46        1.91008   0.00081  -0.00066   0.00320   0.00247   1.91256
   A47        2.18465  -0.00040   0.00038  -0.00157  -0.00116   2.18349
   A48        2.18832  -0.00041   0.00035  -0.00166  -0.00127   2.18704
   A49        1.91145  -0.00004   0.00062  -0.00063  -0.00020   1.91124
   A50        2.16936  -0.00013  -0.00157  -0.00092  -0.00240   2.16696
   A51        2.20232   0.00018   0.00090   0.00166   0.00265   2.20497
   A52        1.85930  -0.00024  -0.00008  -0.00099  -0.00097   1.85833
   A53        2.17337  -0.00046  -0.00375  -0.00311  -0.00767   2.16570
   A54        2.24628   0.00069   0.00342   0.00509   0.00918   2.25547
   A55        1.94709  -0.00004  -0.00047  -0.00038  -0.00083   1.94626
   A56        1.94692   0.00000  -0.00018  -0.00010  -0.00032   1.94660
   A57        1.91619  -0.00002   0.00019  -0.00008   0.00014   1.91633
   A58        1.89914   0.00002  -0.00047   0.00011  -0.00040   1.89874
   A59        1.87513   0.00003   0.00038   0.00029   0.00072   1.87585
   A60        1.87663   0.00002   0.00061   0.00019   0.00078   1.87741
   A61        1.96976  -0.00033   0.00008   0.00007   0.00028   1.97004
   A62        1.91048   0.00006   0.00011  -0.00067  -0.00056   1.90992
   A63        1.91011   0.00009  -0.00043   0.00022  -0.00030   1.90981
   A64        1.90664   0.00012   0.00015   0.00020   0.00031   1.90695
   A65        1.90759   0.00010  -0.00012  -0.00007  -0.00022   1.90737
   A66        1.85578  -0.00003   0.00022   0.00027   0.00050   1.85628
   A67        2.30216  -0.00051   0.00109  -0.00045   0.00078   2.30294
   A68        2.15532   0.00045  -0.00112   0.00020  -0.00105   2.15428
   A69        1.82570   0.00006   0.00003   0.00025   0.00027   1.82597
   A70        1.91503   0.00000   0.00006  -0.00056  -0.00053   1.91450
   A71        2.23472  -0.00003   0.00055   0.00016   0.00071   2.23542
   A72        2.13330   0.00002  -0.00061   0.00052  -0.00008   2.13322
   A73        1.91374  -0.00009  -0.00040  -0.00004  -0.00042   1.91331
   A74        2.18381   0.00008  -0.00001   0.00025   0.00023   2.18404
   A75        2.18564   0.00002   0.00041  -0.00021   0.00019   2.18583
   A76        1.91297  -0.00032   0.00007  -0.00100  -0.00090   1.91207
   A77        2.16251   0.00001   0.00016  -0.00078  -0.00064   2.16186
   A78        2.20771   0.00031  -0.00023   0.00178   0.00154   2.20925
   A79        1.85733   0.00036   0.00025   0.00135   0.00157   1.85891
   A80        2.06249   0.00031   0.00316   0.00597   0.00932   2.07181
   A81        2.36173  -0.00066  -0.00332  -0.00695  -0.01046   2.35127
   A82        1.89497   0.00014  -0.00200   0.00590   0.00287   1.89784
   A83        1.94916  -0.00058   0.01157  -0.00595   0.00592   1.95508
   A84        1.84924   0.00087   0.00267   0.00909   0.01187   1.86111
   A85        1.96259  -0.00001   0.01439  -0.00003   0.01427   1.97686
   A86        1.79691   0.00017  -0.00233   0.00194  -0.00003   1.79688
   A87        2.00062  -0.00047  -0.02521  -0.00925  -0.03460   1.96602
   A88        2.17743   0.00208  -0.00131   0.02030   0.01884   2.19627
   A89        2.16807  -0.00213  -0.00221  -0.01753  -0.01989   2.14818
   A90        1.92926   0.00019   0.00148   0.00295   0.00427   1.93353
    D1        3.11995  -0.00008  -0.00327   0.00236  -0.00086   3.11909
    D2        1.01426   0.00001  -0.00002   0.00268   0.00281   1.01708
    D3       -1.01843  -0.00003  -0.00080   0.00221   0.00155  -1.01689
    D4        1.03313  -0.00005  -0.00377   0.00281  -0.00106   1.03207
    D5       -1.07256   0.00003  -0.00052   0.00313   0.00261  -1.06995
    D6       -3.10525   0.00000  -0.00130   0.00267   0.00134  -3.10391
    D7       -1.08414   0.00000  -0.00366   0.00371  -0.00008  -1.08422
    D8        3.09336   0.00009  -0.00041   0.00404   0.00359   3.09695
    D9        1.06066   0.00005  -0.00119   0.00357   0.00233   1.06299
   D10       -1.88773   0.00019   0.00443   0.02585   0.03051  -1.85721
   D11        1.18832   0.00002   0.00379   0.01433   0.01831   1.20663
   D12        0.22724   0.00021   0.00212   0.02667   0.02886   0.25610
   D13       -2.97990   0.00005   0.00149   0.01515   0.01665  -2.96325
   D14        2.25314   0.00028   0.00195   0.02735   0.02938   2.28253
   D15       -0.95400   0.00011   0.00132   0.01583   0.01718  -0.93682
   D16        3.06813  -0.00004   0.00036  -0.00199  -0.00173   3.06640
   D17       -0.07882  -0.00036  -0.00481  -0.02339  -0.02812  -0.10694
   D18       -0.01656   0.00007   0.00084   0.00783   0.00856  -0.00801
   D19        3.11968  -0.00024  -0.00433  -0.01358  -0.01784   3.10184
   D20       -3.08420   0.00021   0.00549  -0.00244   0.00321  -3.08099
   D21        0.06357   0.00013  -0.00167   0.00886   0.00729   0.07085
   D22        0.00729   0.00008   0.00485  -0.01136  -0.00645   0.00084
   D23       -3.12812  -0.00001  -0.00231  -0.00006  -0.00237  -3.13050
   D24        0.01994  -0.00019  -0.00621  -0.00156  -0.00764   0.01231
   D25       -2.96655  -0.00009   0.00307  -0.00212   0.00116  -2.96539
   D26       -3.11664   0.00011  -0.00138   0.01847   0.01712  -3.09952
   D27        0.18004   0.00020   0.00790   0.01790   0.02592   0.20596
   D28        0.00501  -0.00020  -0.00903   0.01092   0.00192   0.00693
   D29       -3.12979  -0.00013  -0.00925   0.00482  -0.00450  -3.13429
   D30        3.14039  -0.00011  -0.00183  -0.00045  -0.00218   3.13821
   D31        0.00559  -0.00005  -0.00205  -0.00655  -0.00860  -0.00301
   D32       -0.01505   0.00024   0.00923  -0.00572   0.00342  -0.01162
   D33        2.97635  -0.00011   0.00115  -0.00691  -0.00602   2.97033
   D34        3.11960   0.00017   0.00945   0.00051   0.00999   3.12959
   D35       -0.17219  -0.00017   0.00136  -0.00069   0.00055  -0.17164
   D36        0.95616   0.00007  -0.07378  -0.01432  -0.08807   0.86809
   D37        3.12989  -0.00025  -0.04926  -0.01421  -0.06354   3.06636
   D38       -0.96372  -0.00059  -0.07152  -0.02324  -0.09484  -1.05856
   D39       -2.00336   0.00036  -0.06352  -0.01380  -0.07716  -2.08052
   D40        0.17037   0.00005  -0.03900  -0.01369  -0.05262   0.11775
   D41        2.35994  -0.00030  -0.06126  -0.02272  -0.08392   2.27601
   D42       -1.03580  -0.00003   0.00155  -0.00735  -0.00571  -1.04151
   D43        1.06623   0.00000  -0.00025  -0.00473  -0.00502   1.06122
   D44        3.09616  -0.00003  -0.00022  -0.00602  -0.00624   3.08992
   D45       -3.12351   0.00004   0.00089  -0.00596  -0.00514  -3.12865
   D46       -1.02148   0.00007  -0.00091  -0.00334  -0.00444  -1.02592
   D47        1.00845   0.00004  -0.00089  -0.00463  -0.00566   1.00278
   D48        1.07913  -0.00006   0.00070  -0.00789  -0.00699   1.07214
   D49       -3.10202  -0.00004  -0.00109  -0.00527  -0.00630  -3.10832
   D50       -1.07210  -0.00006  -0.00107  -0.00656  -0.00752  -1.07961
   D51        1.74080  -0.00027  -0.01373  -0.03298  -0.04699   1.69381
   D52       -1.34812  -0.00014  -0.01497  -0.02985  -0.04505  -1.39318
   D53       -0.37145  -0.00026  -0.01285  -0.03496  -0.04786  -0.41931
   D54        2.82281  -0.00012  -0.01408  -0.03183  -0.04593   2.77688
   D55       -2.39399  -0.00029  -0.01207  -0.03440  -0.04656  -2.44054
   D56        0.80028  -0.00015  -0.01330  -0.03127  -0.04463   0.75565
   D57       -3.08775  -0.00001  -0.00798  -0.00237  -0.01025  -3.09800
   D58        0.00175   0.00038   0.00745   0.01642   0.02393   0.02568
   D59        0.00869  -0.00013  -0.00690  -0.00505  -0.01187  -0.00317
   D60        3.09819   0.00026   0.00853   0.01374   0.02231   3.12050
   D61        3.09899  -0.00017   0.00003   0.00503   0.00501   3.10401
   D62       -0.05926   0.00002   0.00398   0.00363   0.00758  -0.05168
   D63       -0.00170  -0.00008  -0.00086   0.00736   0.00649   0.00479
   D64        3.12323   0.00011   0.00309   0.00596   0.00906   3.13229
   D65       -0.01258   0.00029   0.01219   0.00096   0.01303   0.00045
   D66        3.03756   0.00018   0.00787   0.01192   0.01961   3.05717
   D67       -3.10539  -0.00007  -0.00254  -0.01656  -0.01902  -3.12441
   D68       -0.05525  -0.00017  -0.00686  -0.00560  -0.01244  -0.06769
   D69       -0.00620   0.00027   0.00862  -0.00712   0.00145  -0.00474
   D70        3.12397   0.00022   0.00493   0.00197   0.00695   3.13092
   D71       -3.13108   0.00007   0.00466  -0.00572  -0.00113  -3.13221
   D72       -0.00091   0.00003   0.00097   0.00337   0.00437   0.00346
   D73        0.01133  -0.00034  -0.01256   0.00375  -0.00871   0.00262
   D74       -3.03370  -0.00014  -0.00752  -0.00722  -0.01452  -3.04821
   D75       -3.11857  -0.00029  -0.00878  -0.00553  -0.01432  -3.13289
   D76        0.11959  -0.00009  -0.00373  -0.01650  -0.02012   0.09947
   D77       -0.38597  -0.00019   0.08154   0.03755   0.11919  -0.26678
   D78       -2.55173   0.00046   0.05860   0.04091   0.09938  -2.45235
   D79        1.56904   0.00092   0.08270   0.05091   0.13365   1.70269
   D80        2.64320  -0.00040   0.07593   0.05055   0.12648   2.76968
   D81        0.47743   0.00026   0.05299   0.05391   0.10667   0.58410
   D82       -1.68498   0.00072   0.07709   0.06391   0.14093  -1.54404
   D83       -1.06549   0.00001  -0.00080  -0.00042  -0.00115  -1.06664
   D84        3.09030   0.00003  -0.00112  -0.00025  -0.00134   3.08896
   D85        1.06286  -0.00003  -0.00120  -0.00031  -0.00146   1.06140
   D86        1.06253  -0.00001  -0.00187  -0.00062  -0.00248   1.06005
   D87       -1.06487   0.00002  -0.00218  -0.00044  -0.00266  -1.06753
   D88       -3.09230  -0.00004  -0.00227  -0.00051  -0.00278  -3.09509
   D89        3.14099   0.00000  -0.00110  -0.00050  -0.00162   3.13938
   D90        1.01360   0.00003  -0.00142  -0.00032  -0.00180   1.01179
   D91       -1.01384  -0.00003  -0.00150  -0.00039  -0.00192  -1.01576
   D92        0.04828   0.00001   0.00023   0.00439   0.00457   0.05285
   D93       -3.08973  -0.00002   0.00007  -0.00040  -0.00041  -3.09014
   D94        2.17783  -0.00004   0.00053   0.00373   0.00427   2.18210
   D95       -0.96017  -0.00007   0.00037  -0.00106  -0.00071  -0.96088
   D96       -2.08149   0.00005   0.00081   0.00412   0.00492  -2.07657
   D97        1.06369   0.00002   0.00065  -0.00067  -0.00006   1.06363
   D98       -3.13679  -0.00007  -0.00307   0.00187  -0.00127  -3.13806
   D99        0.02240  -0.00008  -0.00301  -0.00587  -0.00888   0.01351
   D100       0.00171  -0.00004  -0.00293   0.00600   0.00303   0.00474
   D101      -3.12229  -0.00005  -0.00288  -0.00174  -0.00459  -3.12688
   D102       3.13781   0.00002   0.00173  -0.00172   0.00006   3.13788
   D103      -0.00463   0.00001   0.00040  -0.00012   0.00030  -0.00433
   D104      -0.00102  -0.00001   0.00160  -0.00541  -0.00377  -0.00479
   D105       3.13972  -0.00002   0.00027  -0.00380  -0.00353   3.13619
   D106      -0.00180   0.00007   0.00323  -0.00449  -0.00124  -0.00304
   D107       3.08774   0.00009   0.00457   0.00115   0.00586   3.09361
   D108       3.12341   0.00008   0.00319   0.00271   0.00586   3.12927
   D109      -0.07023   0.00009   0.00453   0.00835   0.01296  -0.05727
   D110      -0.00008   0.00005   0.00038   0.00281   0.00317   0.00309
   D111       3.14125  -0.00002  -0.00088   0.00094   0.00003   3.14128
   D112      -3.14082   0.00006   0.00171   0.00121   0.00293  -3.13789
   D113       0.00051  -0.00001   0.00044  -0.00066  -0.00021   0.00030
   D114       0.00113  -0.00008  -0.00217   0.00098  -0.00119  -0.00006
   D115      -3.07520  -0.00015  -0.00419  -0.00676  -0.01096  -3.08616
   D116      -3.14019   0.00000  -0.00086   0.00292   0.00206  -3.13813
   D117       0.06667  -0.00007  -0.00288  -0.00483  -0.00772   0.05895
   D118      -1.16919   0.00018  -0.01408   0.00352  -0.01050  -1.17969
   D119       0.96624  -0.00008   0.00187   0.00680   0.00850   0.97474
   D120       3.01080  -0.00019  -0.00816   0.00284  -0.00547   3.00532
   D121       1.90137   0.00026  -0.01200   0.01175  -0.00014   1.90123
   D122      -2.24638  -0.00001   0.00396   0.01503   0.01887  -2.22752
   D123      -0.20182  -0.00011  -0.00608   0.01107   0.00489  -0.19693
   D124      -1.64567   0.00151   0.01190   0.05697   0.06846  -1.57721
   D125       1.64832   0.00024   0.03092   0.00524   0.03574   1.68406
   D126       2.64897   0.00096   0.01406   0.04619   0.06073   2.70970
   D127      -0.34022  -0.00031   0.03308  -0.00554   0.02801  -0.31221
   D128       0.51192   0.00112   0.01227   0.05011   0.06234   0.57425
   D129      -2.47728  -0.00015   0.03129  -0.00162   0.02962  -2.44766
         Item               Value     Threshold  Converged?
 Maximum Force            0.004405     0.000450     NO 
 RMS     Force            0.000454     0.000300     NO 
 Maximum Displacement     0.380899     0.001800     NO 
 RMS     Displacement     0.073744     0.001200     NO 
 Predicted change in Energy=-5.049193D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384208   -2.648166    3.075851
      2          6           0       -3.241070   -3.139979    1.609109
      3          6           0       -1.974912   -2.652924    0.963956
      4          6           0       -1.738932   -1.683294    0.003745
      5          7           0       -0.698410   -3.101092    1.337937
      6          6           0        0.248061   -2.422329    0.627902
      7          7           0       -0.352786   -1.537072   -0.194279
      8          6           0       -2.046023    4.208541    2.700643
      9          6           0       -2.482770    3.974505    1.228943
     10          6           0       -1.440740    3.262671    0.411884
     11          6           0       -1.295442    1.926650    0.079877
     12          7           0       -0.316657    3.890682   -0.146365
     13          6           0        0.454779    2.963803   -0.785726
     14          7           0       -0.113097    1.745450   -0.666615
     15          6           0        5.226608    0.279527    2.435484
     16          6           0        5.726556   -0.089185    1.022384
     17          6           0        4.611189   -0.201938    0.018090
     18          6           0        3.247621    0.015644    0.120892
     19          7           0        4.809295   -0.584903   -1.318559
     20          6           0        3.612564   -0.598455   -1.973505
     21          7           0        2.629900   -0.235989   -1.125156
     22         30           0        0.600426   -0.080367   -1.261895
     23          1           0       -4.329223   -3.007036    3.496972
     24          1           0       -3.382062   -1.553528    3.128913
     25          1           0       -2.575809   -3.025365    3.715674
     26          1           0       -4.090076   -2.779066    1.018389
     27          1           0       -3.284589   -4.236989    1.578388
     28          1           0       -2.466671   -1.119936   -0.557986
     29          1           0       -0.513320   -3.825146    2.023845
     30          1           0        1.309999   -2.583254    0.722984
     31          1           0       -1.835993    3.259291    3.206628
     32          1           0       -2.846440    4.716840    3.248769
     33          1           0       -1.149238    4.837916    2.765448
     34          1           0       -3.397800    3.371823    1.215746
     35          1           0       -2.737920    4.934490    0.760292
     36          1           0       -1.943797    1.106921    0.339138
     37          1           0       -0.116676    4.884029   -0.093143
     38          1           0        1.371227    3.193486   -1.305392
     39          1           0        4.720482    1.252788    2.441908
     40          1           0        4.539039   -0.478941    2.829983
     41          1           0        6.075151    0.345800    3.123270
     42          1           0        6.273899   -1.041897    1.065051
     43          1           0        6.447820    0.667317    0.680691
     44          1           0        2.688880    0.336354    0.985041
     45          1           0        5.706520   -0.815652   -1.733273
     46          1           0        3.499659   -0.860172   -3.013399
     47          8           0       -0.093197   -0.234695   -3.245415
     48          1           0        0.308108   -0.778050   -3.950926
     49          1           0       -0.817611    0.316624   -3.601815
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553609   0.000000
     3  C    2.538945   1.502199   0.000000
     4  C    3.616040   2.637336   1.384873   0.000000
     5  N    3.230945   2.557376   1.403629   2.207465   0.000000
     6  C    4.385982   3.694838   2.260026   2.209951   1.364066
     7  N    4.595411   3.763470   2.284279   1.407834   2.216596
     8  C    6.996138   7.524647   7.078195   6.487009   7.556703
     9  C    6.934222   7.164874   6.652139   5.836532   7.297938
    10  C    6.768440   6.757844   5.965265   4.971727   6.473493
    11  C    5.853866   5.638683   4.713361   3.637881   5.217025
    12  N    7.908797   7.814350   6.841155   5.754529   7.157778
    13  C    7.819450   7.526665   6.364936   5.199149   6.528610
    14  N    6.634010   6.231417   5.046862   3.853442   5.277291
    15  C    9.117435   9.169378   7.913695   7.634446   6.909344
    16  C    9.683550   9.490517   8.117191   7.701450   7.102911
    17  C    8.902826   8.533545   7.090749   6.520633   6.191843
    18  C    7.733616   7.367215   5.925105   5.269328   5.173625
    19  N    9.523728   8.939130   7.450641   6.770098   6.612336
    20  C    8.868604   8.140441   6.638480   5.807315   5.984424
    21  N    7.722471   7.097722   5.604486   4.738755   5.035205
    22  Zn   6.425491   5.688671   4.266712   3.105449   4.191763
    23  H    1.095073   2.183066   3.476255   4.545826   4.225292
    24  H    1.095925   2.201478   2.806382   3.533184   3.578343
    25  H    1.097799   2.212086   2.841081   4.034840   3.030511
    26  H    2.179113   1.095454   2.119621   2.785336   3.421873
    27  H    2.185562   1.098304   2.145237   3.374895   2.834855
    28  H    4.047485   3.062118   2.215442   1.078201   3.262859
    29  H    3.276278   2.842900   2.152608   3.189115   1.014388
    30  H    5.251265   4.669839   3.294475   3.259327   2.163337
    31  H    6.108364   6.743660   6.324805   5.890418   6.726112
    32  H    7.386637   8.035783   7.764880   7.260749   8.329789
    33  H    7.818751   8.328247   7.748536   7.106401   8.078917
    34  H    6.300828   6.525554   6.195610   5.456647   7.014290
    35  H    7.954632   8.134537   7.628402   6.735385   8.310467
    36  H    4.864675   4.618647   3.811535   2.817758   4.500662
    37  H    8.800753   8.777483   7.834294   6.765415   8.133177
    38  H    8.714032   8.359449   7.108242   5.930423   7.133884
    39  H    9.016947   9.131061   7.890959   7.502616   7.038424
    40  H    8.218506   8.312747   7.116166   6.989349   6.044233
    41  H    9.921974  10.061576   8.857681   8.654973   7.807023
    42  H    9.995121   9.758718   8.405267   8.108219   7.275152
    43  H   10.648849  10.451414   9.057961   8.544386   8.105645
    44  H    7.082460   6.902076   5.539602   4.964619   4.838833
    45  H   10.446393   9.830229   8.345958   7.694465   7.461816
    46  H    9.362880   8.485431   7.000303   6.101109   6.448227
    47  O    7.524228   6.474271   5.206485   3.919684   5.439635
    48  H    8.155129   7.006381   5.734405   4.544146   5.863589
    49  H    7.743941   6.706339   5.568108   4.224757   6.008006
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349325   0.000000
     8  C    7.316249   6.652795   0.000000
     9  C    6.981273   6.077818   1.552875   0.000000
    10  C    5.934470   4.958690   2.549403   1.503369   0.000000
    11  C    4.647187   3.600157   3.555111   2.631314   1.384302
    12  N    6.385334   5.428085   3.346221   2.567205   1.403425
    13  C    5.572386   4.610840   4.467455   3.702648   2.261987
    14  N    4.379109   3.324982   4.597983   3.765259   2.286428
    15  C    5.945865   6.430033   8.270345   8.633835   7.579421
    16  C    5.967670   6.366714   9.038804   9.162384   7.935854
    17  C    4.933446   5.144776   8.424184   8.320643   6.984585
    18  C    3.898478   3.933597   7.228981   7.052498   5.710393
    19  N    5.288639   5.368213   9.280435   8.969514   7.540636
    20  C    4.627496   4.446420   8.773510   8.265636   6.792220
    21  N    3.677832   3.384636   7.500322   7.029184   5.583298
    22  Zn   3.029897   2.042157   6.410937   5.670304   4.259553
    23  H    5.433689   5.621226   7.609973   7.569363   7.561106
    24  H    4.493068   4.496708   5.930418   5.914200   5.860610
    25  H    4.227556   4.737571   7.323957   7.429042   7.193247
    26  H    4.370261   4.120735   7.472267   6.945393   6.624909
    27  H    4.083630   4.362038   8.609325   8.257946   7.810596
    28  H    3.236097   2.185130   6.260054   5.398769   4.604392
    29  H    2.120437   3.190788   8.206543   8.083635   7.327733
    30  H    1.078263   2.168115   7.829591   7.592450   6.468245
    31  H    6.578291   6.063923   1.095997   2.200248   2.822558
    32  H    8.210518   7.562030   1.095207   2.182433   3.484038
    33  H    7.696279   7.073528   1.097514   2.210121   2.847040
    34  H    6.870957   5.946220   2.175389   1.095756   2.118536
    35  H    7.940805   6.962843   2.184190   1.098319   2.144538
    36  H    4.164520   3.131541   3.899642   3.050457   2.214863
    37  H    7.350905   6.426236   3.461778   2.858941   2.153370
    38  H    6.044543   5.156062   5.362485   4.678262   3.295600
    39  H    6.066272   6.361670   7.388438   7.795247   6.791265
    40  H    5.199847   5.847713   8.084074   8.467721   7.456850
    41  H    6.916963   7.474604   9.002935   9.486516   8.505784
    42  H    6.197372   6.763435   9.973132  10.093087   8.858419
    43  H    6.927172   7.202301   9.421562   9.539052   8.308880
    44  H    3.700740   3.761948   6.352670   6.327843   5.093682
    45  H    6.160466   6.293182  10.247149   9.939055   8.503984
    46  H    5.125651   4.821511   9.439106   8.784135   7.289577
    47  O    4.461477   3.327612   7.675381   6.591457   5.236723
    48  H    4.865483   3.889125   8.640104   7.563519   6.198387
    49  H    5.150536   3.906860   7.508461   6.284033   5.017695
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.206043   0.000000
    13  C    2.210934   1.364918   0.000000
    14  N    1.409973   2.216780   1.349464   0.000000
    15  C    7.127344   7.101701   6.352312   6.346999   0.000000
    16  C    7.366164   7.329784   6.354654   6.349815   1.543615
    17  C    6.278773   6.407827   5.286187   5.155581   2.540540
    18  C    4.928797   5.271757   4.160957   3.860935   3.056691
    19  N    6.747691   6.905091   5.642608   5.485027   3.874820
    20  C    5.889063   6.239356   4.906333   4.591558   4.776523
    21  N    4.640842   5.164265   3.883945   3.414732   4.436982
    22  Zn   3.069654   4.225479   3.084626   2.048677   5.933102
    23  H    6.724702   8.772292   8.768073   7.595875  10.160815
    24  H    5.075652   7.054330   7.102959   5.997952   8.828937
    25  H    6.275413   8.237160   8.081905   6.930374   8.569650
    26  H    5.552886   7.751186   7.542618   6.255146   9.907762
    27  H    6.647758   8.822836   8.451232   7.133582   9.673366
    28  H    3.325707   5.467932   5.026297   3.709656   8.372926
    29  H    6.121591   8.017635   7.410852   6.199218   7.068561
    30  H    5.247966   6.731539   5.811837   4.763809   5.144706
    31  H    3.441613   3.734917   4.612358   4.501344   7.704154
    32  H    4.498070   4.313847   5.499849   5.624105   9.247988
    33  H    3.963476   3.173185   4.323888   4.734553   7.844693
    34  H    2.792603   3.408520   4.360589   4.120394   9.242860
    35  H    3.404528   2.788204   4.057969   4.369867   9.375961
    36  H    1.076818   3.260770   3.235197   2.184199   7.516246
    37  H    3.188341   1.014675   2.119788   3.190542   7.493068
    38  H    3.261130   2.162956   1.078278   2.169807   6.111404
    39  H    6.498048   6.247432   5.616174   5.767939   1.097014
    40  H    6.884121   7.178442   6.450349   6.230287   1.097112
    41  H    8.129389   8.006991   7.329582   7.390309   1.094289
    42  H    8.190101   8.320654   7.302955   7.180647   2.172801
    43  H    7.867973   7.538717   6.583370   6.784043   2.172794
    44  H    4.384425   4.790258   3.876894   3.544657   2.923538
    45  H    7.735322   7.806825   6.539336   6.447088   4.336850
    46  H    6.350411   6.734594   5.371834   5.034746   5.828516
    47  O    4.144197   5.164569   4.071945   3.251396   7.799830
    48  H    5.112157   6.054921   4.903210   4.163192   8.129966
    49  H    4.046648   4.996497   4.069017   3.339653   8.543005
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505113   0.000000
    18  C    2.639848   1.384640   0.000000
    19  N    2.562640   1.404471   2.207148   0.000000
    20  C    3.701847   2.262947   2.212872   1.364295   0.000000
    21  N    3.771308   2.287723   1.413341   2.215606   1.347853
    22  Zn   5.612061   4.211812   2.988136   4.239381   3.138118
    23  H   10.759003   9.995107   8.828538  10.609834   9.939787
    24  H    9.463017   8.683091   7.447361   9.371049   8.710432
    25  H    9.208921   8.561355   7.488826   9.264940   8.749435
    26  H   10.178495   9.129852   7.903019   9.459096   8.546179
    27  H    9.935500   9.003303   7.929625   9.340289   8.568874
    28  H    8.407674   7.160354   5.865453   7.335149   6.263604
    29  H    7.341416   6.588723   5.702418   7.071144   6.588874
    30  H    5.080945   4.131028   3.297145   4.517342   4.063532
    31  H    8.554260   7.982045   6.773931   8.911510   8.450016
    32  H   10.077248   9.499889   8.307974  10.372041   9.861199
    33  H    8.636617   8.132074   7.041332   9.032730   8.642140
    34  H    9.760627   8.851556   7.524909   9.456997   8.664851
    35  H    9.846490   8.996842   7.773711   9.578401   8.855268
    36  H    7.793062   6.692087   5.309363   7.156429   6.255380
    37  H    7.753748   6.944936   5.921611   7.461638   6.892070
    38  H    5.929870   4.876255   3.956491   5.108494   4.455198
    39  H    2.197299   2.828969   3.014459   4.186420   4.914311
    40  H    2.197617   2.826425   3.041636   4.158686   4.893479
    41  H    2.173581   3.476399   4.137416   4.711524   5.738735
    42  H    1.099575   2.136882   3.341884   2.834697   4.063517
    43  H    1.099668   2.137255   3.313507   2.872250   4.084803
    44  H    3.067565   2.218113   1.077869   3.263656   3.237292
    45  H    2.849878   2.154917   3.189854   1.015010   2.118853
    46  H    4.673440   3.295254   3.264101   2.159491   1.078250
    47  O    7.218366   5.725625   4.749289   5.279189   3.934811
    48  H    7.387012   5.882304   5.084328   5.217983   3.855111
    49  H    8.023343   6.545570   5.520439   6.139062   4.807829
                   21         22         23         24         25
    21  N    0.000000
    22  Zn   2.040020   0.000000
    23  H    8.801827   7.450748   0.000000
    24  H    7.481757   6.108158   1.773490   0.000000
    25  H    7.636337   6.598308   1.767096   1.777817   0.000000
    26  H    7.498007   5.872264   2.500507   2.541168   3.103065
    27  H    7.635334   6.359093   2.506993   3.100740   2.557029
    28  H    5.203660   3.314102   4.844887   3.823502   4.680463
    29  H    5.716475   5.104888   4.171393   3.822446   2.784922
    30  H    3.266101   3.272260   6.298843   5.372547   4.924546
    31  H    7.136213   6.087458   6.750359   5.055650   6.348492
    32  H    8.582076   7.432372   7.868831   6.294345   7.760990
    33  H    7.427193   6.593203   8.496512   6.779983   8.047933
    34  H    7.404681   5.834563   6.838229   5.283894   6.917320
    35  H    7.687799   6.354729   8.549239   6.936834   8.492340
    36  H    4.986609   3.232031   5.708486   4.114540   5.373659
    37  H    5.901128   5.150285   9.638640   7.904842   9.116629
    38  H    3.657601   3.363650   9.695582   8.049283   8.914275
    39  H    4.394421   5.698273  10.057655   8.602244   8.553416
    40  H    4.398518   5.693417   9.245659   7.999246   7.608533
    41  H    5.500669   7.027369  10.937649   9.646054   9.303483
    42  H    4.327265   6.207054  11.054511   9.887308   9.448665
    43  H    4.318977   6.206826  11.729321  10.370753  10.211409
    44  H    2.187233   3.095807   8.169567   6.710005   6.817217
    45  H    3.189265   5.180256  11.527089  10.333810  10.157304
    46  H    2.170610   3.475834  10.406025   9.250234   9.320933
    47  O    3.451196   2.106960   8.431464   7.293011   7.899871
    48  H    3.697232   2.793404   9.052315   8.021399   8.493772
    49  H    4.280719   2.764716   8.588999   7.441544   8.234427
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.757256   0.000000
    28  H    2.805908   3.866407   0.000000
    29  H    3.859846   2.836896   4.218956   0.000000
    30  H    5.411693   4.957499   4.247990   2.561060   0.000000
    31  H    6.806690   7.806652   5.809277   7.303265   7.085273
    32  H    7.918954   9.118838   6.978794   8.939206   8.771941
    33  H    8.349800   9.398018   6.948154   8.717971   8.080426
    34  H    6.192869   7.618290   4.918234   7.795486   7.607176
    35  H    7.835425   9.224107   6.202218   9.125603   8.538356
    36  H    4.490967   5.647197   2.457055   5.404607   4.934766
    37  H    8.703243   9.799116   6.464221   8.971549   7.646031
    38  H    8.420046   9.230644   5.821829   7.993531   6.122809
    39  H    9.793273   9.744972   8.141520   7.304305   5.413069
    40  H    9.112304   8.769183   7.808276   6.113369   4.392525
    41  H   10.840995  10.535338   9.416090   7.874864   6.086658
    42  H   10.508659  10.091423   8.890326   7.398115   5.208944
    43  H   11.092288  10.935166   9.175878   8.393077   6.079901
    44  H    7.460643   7.546513   5.575071   5.352689   3.239460
    45  H   10.363395  10.174119   8.262865   7.865075   5.337323
    46  H    8.805768   8.860780   6.457060   7.090057   4.660921
    47  O    6.374080   7.033663   3.693143   6.390066   4.820050
    48  H    6.931247   7.446144   4.396399   6.757029   5.109598
    49  H    6.452799   7.325017   3.748066   6.992489   5.624936
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.774043   0.000000
    33  H    1.777170   1.768828   0.000000
    34  H    2.532887   2.499250   3.099522   0.000000
    35  H    3.099084   2.500333   2.560056   1.756362   0.000000
    36  H    3.587035   4.723583   4.520911   2.830609   3.931703
    37  H    4.060088   4.318326   3.039713   3.842621   2.757140
    38  H    5.536147   6.391377   5.062473   5.397366   4.917645
    39  H    6.899147   8.361160   6.885597   8.479404   8.485902
    40  H    7.399816   9.039735   7.786503   8.968141   9.302848
    41  H    8.430989   9.935619   8.514631  10.125822  10.213225
    42  H    9.426395  11.005101   9.621150  10.632281  10.817715
    43  H    9.039925  10.458342   8.913776  10.224327  10.128816
    44  H    5.826962   7.413021   6.177788   6.805510   7.116426
    45  H    9.894306  11.339415   9.960058  10.446067  10.516206
    46  H    9.172126  10.516215   9.352836   9.130739   9.312693
    47  O    7.541494   8.618148   7.935810   6.620372   7.054128
    48  H    8.492813   9.590652   8.875394   7.592740   8.006683
    49  H    7.486741   8.390980   7.816272   6.261031   6.636283
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.218031   0.000000
    38  H    4.248249   2.557604   0.000000
    39  H    6.989674   6.558238   5.387585   0.000000
    40  H    7.123653   7.679960   6.373623   1.783930   0.000000
    41  H    8.522572   8.323434   7.060401   1.766921   1.768009
    42  H    8.524957   8.791897   6.898816   3.094255   2.538039
    43  H    8.410062   7.840413   6.008149   2.535420   3.094641
    44  H    4.740534   5.451144   3.891721   2.662653   2.737079
    45  H    8.155889   8.311799   5.920392   4.762651   4.722255
    46  H    6.688809   7.389291   4.886681   5.976235   5.947333
    47  O    4.251314   6.011548   4.202458   7.598009   7.643803
    48  H    5.198927   6.864552   4.888985   8.028803   7.998186
    49  H    4.174203   5.802007   4.282629   8.250665   8.408011
                   41         42         43         44         45
    41  H    0.000000
    42  H    2.490275   0.000000
    43  H    2.491676   1.760509   0.000000
    44  H    4.004865   3.841658   3.785736   0.000000
    45  H    5.007082   2.864214   2.928471   4.221671   0.000000
    46  H    6.763597   4.935908   4.967009   4.251654   2.551655
    47  O    8.885136   7.731209   7.681981   5.095371   6.021694
    48  H    9.195982   7.798738   7.825409   5.592294   5.836288
    49  H    9.630047   8.597368   8.440932   5.773657   6.880247
                   46         47         48         49
    46  H    0.000000
    47  O    3.654266   0.000000
    48  H    3.327416   0.976743   0.000000
    49  H    4.513303   0.977625   1.608550   0.000000
 Stoichiometry    C15H26N6OZn(2+)
 Framework group  C1[X(C15H26N6OZn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.358914   -3.049667    1.872996
      2          6           0       -3.861122   -3.451046    0.457087
      3          6           0       -2.502031   -2.890300    0.148807
      4          6           0       -2.092179   -1.860020   -0.680903
      5          7           0       -1.328343   -3.321672    0.786418
      6          6           0       -0.273165   -2.575263    0.350357
      7          7           0       -0.705116   -1.661818   -0.543910
      8          6           0       -3.260015    3.853661    2.160099
      9          6           0       -3.335683    3.692737    0.617439
     10          6           0       -2.104432    3.060525    0.030540
     11          6           0       -1.830464    1.750895   -0.324568
     12          7           0       -0.909418    3.752701   -0.219333
     13          6           0        0.026872    2.887619   -0.707180
     14          7           0       -0.501387    1.648224   -0.783957
     15          6           0        4.036746    0.162391    3.397197
     16          6           0        4.863885   -0.108764    2.122417
     17          6           0        4.015677   -0.195777    0.882120
     18          6           0        2.657195   -0.024752    0.675951
     19          7           0        4.532355   -0.494476   -0.389243
     20          6           0        3.520382   -0.505180   -1.304174
     21          7           0        2.354337   -0.221666   -0.690444
     22         30           0        0.406269   -0.118153   -1.287099
     23          1           0       -5.359571   -3.460040    2.044647
     24          1           0       -4.415113   -1.960370    1.979416
     25          1           0       -3.704545   -3.439434    2.663594
     26          1           0       -4.565596   -3.081577   -0.296059
     27          1           0       -3.850192   -4.545226    0.362636
     28          1           0       -2.693957   -1.286650   -1.367655
     29          1           0       -1.275970   -4.078576    1.459720
     30          1           0        0.744100   -2.710120    0.681471
     31          1           0       -3.132466    2.883221    2.653238
     32          1           0       -4.185847    4.305497    2.531796
     33          1           0       -2.429588    4.504328    2.462689
     34          1           0       -4.196862    3.065173    0.362066
     35          1           0       -3.516152    4.670393    0.150614
     36          1           0       -2.486027    0.898770   -0.264105
     37          1           0       -0.769060    4.746735   -0.071820
     38          1           0        1.027897    3.173962   -0.987609
     39          1           0        3.502265    1.118320    3.334185
     40          1           0        3.309322   -0.637611    3.582957
     41          1           0        4.700430    0.213551    4.265744
     42          1           0        5.426260   -1.045827    2.243712
     43          1           0        5.611981    0.687200    1.995683
     44          1           0        1.901399    0.228652    1.401457
     45          1           0        5.509885   -0.674250   -0.595065
     46          1           0        3.661224   -0.709274   -2.353523
     47          8           0        0.195442   -0.177375   -3.382647
     48          1           0        0.770999   -0.666797   -4.001701
     49          1           0       -0.449906    0.372154   -3.869776
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2018527      0.1507975      0.1186150
 Standard basis: LANL2DZ (5D, 7F)
 There are   270 symmetry adapted cartesian basis functions of A   symmetry.
 There are   268 symmetry adapted basis functions of A   symmetry.
   268 basis functions,   693 primitive gaussians,   270 cartesian basis functions
    88 alpha electrons       88 beta electrons
       nuclear repulsion energy      2017.1697522493 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12819 LenP2D=   49914.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   268 RedAO= T EigKep=  1.62D-03  NBF=   268
 NBsUse=   268 1.00D-06 EigRej= -1.00D+00 NBFU=   268
 Initial guess from the checkpoint file:  "crystal_high_re_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999987   -0.002159    0.000913   -0.004595 Ang=  -0.59 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 EnCoef did     1 forward-backward iterations
 SCF Done:  E(RB3LYP) =  -1056.08848753     A.U. after   11 cycles
            NFock= 11  Conv=0.84D-08     -V/T= 1.9603
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12819 LenP2D=   49914.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000027650    0.000319418   -0.000062711
      3        6           0.000356292   -0.000079501    0.000314798
      4        6          -0.000577540    0.000291901   -0.000401877
      5        7          -0.000332117   -0.000041503   -0.000760342
      6        6          -0.000591973    0.000254691    0.000749799
      7        7           0.002479484   -0.000577496    0.000395680
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000033457   -0.000061934   -0.000030485
     10        6           0.000261600   -0.000395327    0.000346242
     11        6          -0.000146868    0.000055280   -0.000195676
     12        7          -0.000252406   -0.000032719   -0.000669218
     13        6          -0.000369037    0.000361577    0.000069725
     14        7           0.000719528   -0.000615716    0.000040180
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000018577    0.000070940    0.000061981
     17        6           0.000295517    0.000320213   -0.000286202
     18        6           0.000059907   -0.000493602   -0.000209035
     19        7          -0.000292024   -0.000177583    0.000155203
     20        6           0.000122190    0.000235011   -0.000453860
     21        7          -0.000721776    0.000139318    0.001488957
     22       30          -0.003645078    0.000291530   -0.002899482
     23        1          -0.000022187    0.000095987   -0.000042488
     24        1          -0.000026632    0.000205631    0.000073167
     25        1          -0.000052173    0.000129388   -0.000108175
     26        1           0.000004041   -0.000225707   -0.000032545
     27        1           0.000057982   -0.000043851    0.000135409
     28        1           0.000051643   -0.000056828    0.000020956
     29        1           0.000112144   -0.000156772   -0.000107497
     30        1          -0.000005371   -0.000050117   -0.000012714
     31        1          -0.000001668   -0.000104081    0.000076776
     32        1          -0.000051170   -0.000115144   -0.000042727
     33        1          -0.000104580   -0.000175023   -0.000079377
     34        1          -0.000091214    0.000193844   -0.000060622
     35        1           0.000170233    0.000054806    0.000022338
     36        1          -0.000050799   -0.000008292    0.000300285
     37        1           0.000025814    0.000074896   -0.000032295
     38        1           0.000160702   -0.000037691    0.000117352
     39        1           0.000028189    0.000005201    0.000026951
     40        1           0.000050969    0.000009174    0.000010811
     41        1           0.000029876    0.000000540    0.000019816
     42        1          -0.000010987   -0.000012648   -0.000017320
     43        1          -0.000005006   -0.000006789    0.000002341
     44        1           0.000024209    0.000020737    0.000069980
     45        1           0.000044458   -0.000051807    0.000001377
     46        1           0.000086707   -0.000035532   -0.000011302
     47        8           0.004207348    0.002218151    0.001289936
     48        1          -0.002005649   -0.001571158   -0.000075919
     49        1          -0.000093037   -0.000079320    0.000629933
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004207348 RMS     0.000683112

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002471682 RMS     0.000296934
 Search for a local minimum.
 Step number   7 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    6    7
 DE= -7.51D-04 DEPred=-5.05D-04 R= 1.49D+00
 TightC=F SS=  1.41D+00  RLast= 4.12D-01 DXNew= 3.0333D+00 1.2360D+00
 Trust test= 1.49D+00 RLast= 4.12D-01 DXMaxT set to 1.80D+00
 ITU=  1  1  1  1  1  1  0
     Eigenvalues ---    0.00194   0.00230   0.00230   0.00231   0.00719
     Eigenvalues ---    0.00754   0.00859   0.00969   0.01133   0.01382
     Eigenvalues ---    0.01427   0.01440   0.01581   0.01670   0.01808
     Eigenvalues ---    0.01843   0.01860   0.01902   0.01920   0.01936
     Eigenvalues ---    0.01949   0.02078   0.02124   0.02183   0.02265
     Eigenvalues ---    0.02277   0.02290   0.02504   0.02759   0.03050
     Eigenvalues ---    0.03954   0.04034   0.04176   0.04636   0.05248
     Eigenvalues ---    0.05308   0.05315   0.05334   0.05360   0.05367
     Eigenvalues ---    0.05550   0.05553   0.05572   0.06449   0.07938
     Eigenvalues ---    0.08583   0.09389   0.09436   0.09490   0.09682
     Eigenvalues ---    0.11479   0.11727   0.12444   0.12766   0.12893
     Eigenvalues ---    0.12919   0.13581   0.15993   0.15997   0.15998
     Eigenvalues ---    0.15999   0.15999   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16029   0.16046   0.16088
     Eigenvalues ---    0.16236   0.16679   0.19331   0.20558   0.22036
     Eigenvalues ---    0.22622   0.22754   0.22790   0.23015   0.23315
     Eigenvalues ---    0.23566   0.23869   0.24727   0.24845   0.24993
     Eigenvalues ---    0.25146   0.27403   0.27427   0.28015   0.31813
     Eigenvalues ---    0.31979   0.32217   0.33709   0.33717   0.33764
     Eigenvalues ---    0.33783   0.33843   0.33902   0.34021   0.34023
     Eigenvalues ---    0.34090   0.34103   0.34134   0.34207   0.34239
     Eigenvalues ---    0.34260   0.34403   0.35740   0.36056   0.36195
     Eigenvalues ---    0.36319   0.36342   0.36362   0.39301   0.39584
     Eigenvalues ---    0.40353   0.42761   0.42878   0.43053   0.45320
     Eigenvalues ---    0.45418   0.45490   0.45540   0.45577   0.45619
     Eigenvalues ---    0.48748   0.49455   0.49631   0.50213   0.53329
     Eigenvalues ---    0.54335   0.55043   0.553931000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     7    6    5    4
 RFO step:  Lambda=-1.22405283D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    2.02269   -1.06235   -0.07215    0.11181
 Iteration  1 RMS(Cart)=  0.09719652 RMS(Int)=  0.00333602
 Iteration  2 RMS(Cart)=  0.00597555 RMS(Int)=  0.00017095
 Iteration  3 RMS(Cart)=  0.00003480 RMS(Int)=  0.00017063
 Iteration  4 RMS(Cart)=  0.00000054 RMS(Int)=  0.00017063
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39523  -0.00010   0.00000   0.00000   0.00000  -6.39523
    Y1       -5.00431   0.00033   0.00000   0.00000   0.00000  -5.00431
    Z1        5.81252  -0.00015   0.00000   0.00000   0.00000   5.81252
    X8       -3.86642  -0.00021   0.00000   0.00000   0.00000  -3.86642
    Y8        7.95299  -0.00020   0.00000   0.00000   0.00000   7.95299
    Z8        5.10348  -0.00010   0.00000   0.00000   0.00000   5.10348
   X15        9.87686   0.00013   0.00000   0.00000   0.00000   9.87686
   Y15        0.52823   0.00001   0.00000   0.00000   0.00000   0.52823
   Z15        4.60240   0.00008   0.00000   0.00000   0.00000   4.60240
    R1        2.93589   0.00010  -0.00140   0.00096  -0.00046   2.93543
    R2        2.06939  -0.00003  -0.00101   0.00048  -0.00065   2.06874
    R3        2.07100   0.00021   0.00161  -0.00021   0.00148   2.07247
    R4        2.07454  -0.00015  -0.00037  -0.00027  -0.00060   2.07394
    R5        2.83874  -0.00003   0.00103  -0.00013   0.00101   2.83976
    R6        2.07011  -0.00006   0.00061  -0.00038   0.00022   2.07033
    R7        2.07549   0.00004  -0.00079   0.00038  -0.00042   2.07508
    R8        2.61703   0.00007   0.00100   0.00038   0.00144   2.61847
    R9        2.65247  -0.00037  -0.00202  -0.00044  -0.00245   2.65002
   R10        2.66042   0.00041   0.00142   0.00054   0.00205   2.66247
   R11        2.03750  -0.00008  -0.00037   0.00030  -0.00008   2.03743
   R12        2.57771  -0.00031   0.00116  -0.00047   0.00071   2.57842
   R13        1.91691   0.00006   0.00001   0.00017   0.00018   1.91710
   R14        2.54985  -0.00016  -0.00111   0.00005  -0.00105   2.54880
   R15        2.03762   0.00000  -0.00041   0.00025  -0.00017   2.03746
   R16        3.85912  -0.00036   0.01138  -0.00431   0.00717   3.86629
   R17        2.93451   0.00003  -0.00096  -0.00012  -0.00106   2.93345
   R18        2.07113   0.00013   0.00170  -0.00044   0.00130   2.07243
   R19        2.06964  -0.00004  -0.00096   0.00042  -0.00056   2.06908
   R20        2.07400  -0.00019  -0.00097  -0.00023  -0.00124   2.07276
   R21        2.84096  -0.00008   0.00173  -0.00028   0.00147   2.84242
   R22        2.07068  -0.00003   0.00046  -0.00016   0.00029   2.07097
   R23        2.07552   0.00000  -0.00026   0.00009  -0.00017   2.07535
   R24        2.61595  -0.00016   0.00047   0.00042   0.00099   2.61694
   R25        2.65209  -0.00002  -0.00241   0.00062  -0.00184   2.65025
   R26        2.66446   0.00017   0.00504  -0.00076   0.00435   2.66882
   R27        2.03489   0.00011  -0.00200   0.00117  -0.00083   2.03406
   R28        2.57932  -0.00036  -0.00034  -0.00035  -0.00077   2.57855
   R29        1.91746   0.00008  -0.00019   0.00033   0.00014   1.91760
   R30        2.55012   0.00008  -0.00176   0.00086  -0.00090   2.54922
   R31        2.03765   0.00007  -0.00018   0.00027   0.00009   2.03774
   R32        3.87144  -0.00071   0.01790  -0.00740   0.01053   3.88197
   R33        2.91701  -0.00001   0.00075  -0.00048   0.00021   2.91722
   R34        2.07306  -0.00001   0.00018  -0.00015   0.00005   2.07311
   R35        2.07324  -0.00003   0.00000  -0.00012  -0.00004   2.07321
   R36        2.06791   0.00004  -0.00031   0.00022  -0.00016   2.06774
   R37        2.84425  -0.00002   0.00000   0.00050   0.00057   2.84482
   R38        2.07790   0.00000  -0.00019   0.00011  -0.00008   2.07782
   R39        2.07807  -0.00001  -0.00004  -0.00001  -0.00005   2.07802
   R40        2.61659   0.00010  -0.00017   0.00131   0.00127   2.61786
   R41        2.65407  -0.00016   0.00038  -0.00082  -0.00048   2.65359
   R42        2.67083  -0.00013  -0.00165   0.00003  -0.00151   2.66931
   R43        2.03688   0.00005  -0.00057   0.00024  -0.00033   2.03655
   R44        2.57814  -0.00014   0.00104  -0.00041   0.00057   2.57871
   R45        1.91809   0.00005  -0.00021   0.00009  -0.00012   1.91797
   R46        2.54707   0.00034  -0.00083   0.00062  -0.00020   2.54687
   R47        2.03760   0.00001  -0.00015   0.00000  -0.00014   2.03745
   R48        3.85508  -0.00038   0.00644  -0.00068   0.00586   3.86094
   R49        3.98158  -0.00247  -0.04035  -0.02347  -0.06382   3.91776
   R50        1.84578   0.00010  -0.00005  -0.00041  -0.00046   1.84532
   R51        1.84744  -0.00021   0.00077   0.00007   0.00084   1.84828
    A1        1.91646   0.00000  -0.00019   0.00024   0.00012   1.91658
    A2        1.94091   0.00007  -0.00012   0.00031   0.00016   1.94106
    A3        1.95371  -0.00001   0.00046  -0.00024   0.00019   1.95390
    A4        1.88641  -0.00007   0.00021  -0.00085  -0.00062   1.88579
    A5        1.87417   0.00006   0.00065   0.00103   0.00173   1.87590
    A6        1.88971  -0.00006  -0.00099  -0.00049  -0.00157   1.88814
    A7        1.96111  -0.00011   0.00096   0.00071   0.00197   1.96308
    A8        1.91070   0.00003   0.00025   0.00033   0.00051   1.91121
    A9        1.91659   0.00001  -0.00100  -0.00045  -0.00156   1.91503
   A10        1.89108   0.00009  -0.00307   0.00091  -0.00223   1.88884
   A11        1.92328   0.00002   0.00146  -0.00074   0.00064   1.92392
   A12        1.85801  -0.00004   0.00139  -0.00082   0.00060   1.85862
   A13        2.30287   0.00009  -0.00610  -0.00034  -0.00647   2.29640
   A14        2.15146  -0.00010   0.00650  -0.00026   0.00628   2.15774
   A15        1.82691   0.00002  -0.00102   0.00128   0.00019   1.82710
   A16        1.91561  -0.00018   0.00092  -0.00160  -0.00070   1.91491
   A17        2.22945   0.00009  -0.00292   0.00179  -0.00134   2.22811
   A18        2.13768   0.00009   0.00156   0.00018   0.00153   2.13921
   A19        1.91075   0.00019   0.00105  -0.00054   0.00047   1.91122
   A20        2.18218   0.00001  -0.00024   0.00131   0.00107   2.18326
   A21        2.19020  -0.00020  -0.00084  -0.00067  -0.00150   2.18870
   A22        1.91205   0.00005   0.00027   0.00019   0.00044   1.91249
   A23        2.16904  -0.00005  -0.00136  -0.00012  -0.00146   2.16757
   A24        2.20210   0.00000   0.00104  -0.00006   0.00100   2.20310
   A25        1.85937  -0.00008  -0.00107   0.00061  -0.00051   1.85886
   A26        2.22333  -0.00091  -0.00706  -0.00492  -0.01202   2.21131
   A27        2.18792   0.00099   0.00644   0.00572   0.01222   2.20013
   A28        1.94003   0.00002  -0.00034  -0.00008  -0.00045   1.93958
   A29        1.91635  -0.00007  -0.00020  -0.00014  -0.00034   1.91601
   A30        1.95217  -0.00007   0.00057  -0.00108  -0.00050   1.95167
   A31        1.88701  -0.00001  -0.00038  -0.00022  -0.00062   1.88639
   A32        1.88897   0.00001  -0.00098  -0.00012  -0.00110   1.88786
   A33        1.87703   0.00012   0.00135   0.00172   0.00311   1.88014
   A34        1.97305  -0.00025   0.00345   0.00011   0.00359   1.97663
   A35        1.90622  -0.00002  -0.00063   0.00018  -0.00043   1.90579
   A36        1.91559   0.00015  -0.00127   0.00006  -0.00125   1.91434
   A37        1.88792   0.00020  -0.00059   0.00208   0.00147   1.88940
   A38        1.92088  -0.00002  -0.00105  -0.00218  -0.00323   1.91765
   A39        1.85626  -0.00004  -0.00012  -0.00022  -0.00033   1.85594
   A40        2.29172   0.00017   0.00076   0.00061   0.00144   2.29315
   A41        2.16454  -0.00032   0.00048  -0.00229  -0.00194   2.16261
   A42        1.82596   0.00014  -0.00141   0.00231   0.00093   1.82689
   A43        1.91668  -0.00016   0.00000  -0.00139  -0.00154   1.91513
   A44        2.23161  -0.00009   0.00140   0.00122   0.00237   2.23398
   A45        2.13476   0.00025  -0.00028  -0.00017  -0.00069   2.13407
   A46        1.91256  -0.00001   0.00286  -0.00248   0.00034   1.91289
   A47        2.18349   0.00003  -0.00131   0.00153   0.00020   2.18369
   A48        2.18704  -0.00002  -0.00149   0.00107  -0.00044   2.18660
   A49        1.91124   0.00005  -0.00034   0.00151   0.00119   1.91244
   A50        2.16696   0.00000  -0.00227  -0.00070  -0.00298   2.16398
   A51        2.20497  -0.00005   0.00260  -0.00079   0.00180   2.20677
   A52        1.85833  -0.00002  -0.00102   0.00012  -0.00093   1.85739
   A53        2.16570  -0.00002  -0.00769  -0.00061  -0.00823   2.15747
   A54        2.25547   0.00005   0.00900   0.00200   0.01075   2.26622
   A55        1.94626   0.00004  -0.00076   0.00046  -0.00029   1.94597
   A56        1.94660   0.00001  -0.00029   0.00005  -0.00026   1.94634
   A57        1.91633  -0.00002   0.00008  -0.00032  -0.00019   1.91614
   A58        1.89874   0.00000  -0.00026   0.00020  -0.00013   1.89861
   A59        1.87585  -0.00002   0.00067  -0.00023   0.00048   1.87633
   A60        1.87741  -0.00001   0.00065  -0.00020   0.00044   1.87785
   A61        1.97004   0.00002   0.00014   0.00228   0.00263   1.97266
   A62        1.90992   0.00000  -0.00061  -0.00071  -0.00136   1.90856
   A63        1.90981   0.00000  -0.00021  -0.00023  -0.00054   1.90927
   A64        1.90695  -0.00002   0.00032  -0.00097  -0.00070   1.90625
   A65        1.90737   0.00000  -0.00012  -0.00016  -0.00033   1.90704
   A66        1.85628   0.00000   0.00049  -0.00036   0.00016   1.85644
   A67        2.30294  -0.00008   0.00032   0.00225   0.00279   2.30572
   A68        2.15428   0.00007  -0.00060  -0.00208  -0.00288   2.15140
   A69        1.82597   0.00001   0.00028  -0.00016   0.00008   1.82605
   A70        1.91450   0.00003  -0.00053   0.00037  -0.00021   1.91430
   A71        2.23542  -0.00008   0.00052  -0.00035   0.00019   2.23561
   A72        2.13322   0.00004   0.00008  -0.00010   0.00000   2.13322
   A73        1.91331   0.00007  -0.00038  -0.00001  -0.00038   1.91293
   A74        2.18404  -0.00004   0.00029  -0.00028   0.00000   2.18404
   A75        2.18583  -0.00002   0.00009   0.00029   0.00036   2.18619
   A76        1.91207  -0.00002  -0.00094   0.00092   0.00003   1.91211
   A77        2.16186  -0.00008  -0.00078  -0.00090  -0.00171   2.16016
   A78        2.20925   0.00010   0.00171  -0.00001   0.00168   2.21092
   A79        1.85891  -0.00009   0.00156  -0.00105   0.00046   1.85937
   A80        2.07181   0.00079   0.00888   0.00987   0.01905   2.09086
   A81        2.35127  -0.00070  -0.01005  -0.00864  -0.01902   2.33225
   A82        1.89784   0.00043   0.00296   0.00697   0.01016   1.90800
   A83        1.95508  -0.00085   0.00145  -0.00724  -0.00541   1.94968
   A84        1.86111   0.00069   0.01210   0.00951   0.02117   1.88228
   A85        1.97686  -0.00006   0.00918   0.00364   0.01281   1.98966
   A86        1.79688  -0.00015   0.00136  -0.00202  -0.00089   1.79599
   A87        1.96602   0.00006  -0.02665  -0.00961  -0.03634   1.92968
   A88        2.19627   0.00156   0.02144   0.01665   0.03673   2.23300
   A89        2.14818  -0.00121  -0.02146  -0.01093  -0.03376   2.11442
   A90        1.93353  -0.00023   0.00400  -0.00049   0.00215   1.93568
    D1        3.11909   0.00000  -0.00022   0.00176   0.00153   3.12063
    D2        1.01708  -0.00006   0.00285  -0.00008   0.00272   1.01979
    D3       -1.01689  -0.00004   0.00160   0.00098   0.00259  -1.01429
    D4        1.03207   0.00004  -0.00028   0.00247   0.00213   1.03420
    D5       -1.06995  -0.00002   0.00279   0.00063   0.00332  -1.06663
    D6       -3.10391   0.00000   0.00154   0.00169   0.00319  -3.10072
    D7       -1.08422   0.00007   0.00076   0.00305   0.00390  -1.08032
    D8        3.09695   0.00000   0.00383   0.00121   0.00509   3.10204
    D9        1.06299   0.00003   0.00258   0.00227   0.00496   1.06795
   D10       -1.85721   0.00010   0.03262   0.01827   0.05084  -1.80637
   D11        1.20663   0.00015   0.01921   0.03173   0.05094   1.25757
   D12        0.25610   0.00013   0.03146   0.01976   0.05121   0.30731
   D13       -2.96325   0.00018   0.01805   0.03322   0.05131  -2.91193
   D14        2.28253   0.00014   0.03217   0.01889   0.05101   2.33353
   D15       -0.93682   0.00019   0.01877   0.03235   0.05111  -0.88571
   D16        3.06640  -0.00015  -0.00145  -0.00918  -0.01045   3.05596
   D17       -0.10694  -0.00007  -0.02917   0.00385  -0.02522  -0.13216
   D18       -0.00801  -0.00018   0.00988  -0.02077  -0.01081  -0.01882
   D19        3.10184  -0.00011  -0.01784  -0.00774  -0.02559   3.07625
   D20       -3.08099   0.00022   0.00483   0.01290   0.01770  -3.06330
   D21        0.07085   0.00008   0.00861   0.00320   0.01179   0.08265
   D22        0.00084   0.00026  -0.00572   0.02320   0.01743   0.01827
   D23       -3.13050   0.00012  -0.00195   0.01349   0.01152  -3.11897
   D24        0.01231   0.00004  -0.01053   0.01103   0.00042   0.01273
   D25       -2.96539  -0.00005  -0.00003   0.00121   0.00095  -2.96444
   D26       -3.09952  -0.00003   0.01546  -0.00122   0.01436  -3.08516
   D27        0.20596  -0.00012   0.02596  -0.01104   0.01489   0.22085
   D28        0.00693  -0.00025  -0.00069  -0.01732  -0.01801  -0.01108
   D29       -3.13429  -0.00011  -0.00379  -0.00719  -0.01093   3.13796
   D30        3.13821  -0.00011  -0.00448  -0.00755  -0.01206   3.12615
   D31       -0.00301   0.00003  -0.00758   0.00259  -0.00499  -0.00800
   D32       -0.01162   0.00013   0.00675   0.00393   0.01072  -0.00090
   D33        2.97033  -0.00001  -0.00503   0.01224   0.00729   2.97763
   D34        3.12959  -0.00001   0.00991  -0.00645   0.00347   3.13305
   D35       -0.17164  -0.00014  -0.00186   0.00186   0.00004  -0.17160
   D36        0.86809   0.00030  -0.06788  -0.00102  -0.06873   0.79936
   D37        3.06636  -0.00005  -0.05224   0.00373  -0.04835   3.01801
   D38       -1.05856  -0.00004  -0.07637  -0.00631  -0.08271  -1.14127
   D39       -2.08052   0.00034  -0.05455  -0.01188  -0.06635  -2.14686
   D40        0.11775  -0.00002  -0.03890  -0.00713  -0.04596   0.07179
   D41        2.27601   0.00000  -0.06304  -0.01716  -0.08032   2.19569
   D42       -1.04151  -0.00007  -0.00620  -0.00110  -0.00733  -1.04884
   D43        1.06122   0.00001  -0.00513   0.00173  -0.00340   1.05782
   D44        3.08992   0.00002  -0.00635   0.00161  -0.00474   3.08517
   D45       -3.12865  -0.00002  -0.00538  -0.00069  -0.00606  -3.13470
   D46       -1.02592   0.00006  -0.00431   0.00215  -0.00212  -1.02805
   D47        1.00278   0.00007  -0.00553   0.00202  -0.00347   0.99931
   D48        1.07214  -0.00008  -0.00730  -0.00206  -0.00940   1.06274
   D49       -3.10832  -0.00001  -0.00623   0.00077  -0.00547  -3.11379
   D50       -1.07961   0.00001  -0.00745   0.00065  -0.00682  -1.08643
   D51        1.69381  -0.00018  -0.04682  -0.02476  -0.07152   1.62229
   D52       -1.39318  -0.00021  -0.04246  -0.04298  -0.08537  -1.47855
   D53       -0.41931  -0.00013  -0.04782  -0.02650  -0.07432  -0.49363
   D54        2.77688  -0.00016  -0.04346  -0.04472  -0.08817   2.68871
   D55       -2.44054  -0.00018  -0.04678  -0.02623  -0.07301  -2.51355
   D56        0.75565  -0.00022  -0.04243  -0.04445  -0.08686   0.66879
   D57       -3.09800   0.00019  -0.01002   0.00638  -0.00367  -3.10167
   D58        0.02568  -0.00007   0.02558  -0.01508   0.01048   0.03615
   D59       -0.00317   0.00021  -0.01372   0.02188   0.00813   0.00496
   D60        3.12050  -0.00005   0.02187   0.00042   0.02228  -3.14040
   D61        3.10401  -0.00020   0.00262  -0.00395  -0.00133   3.10267
   D62       -0.05168  -0.00001   0.00636   0.00494   0.01128  -0.04040
   D63        0.00479  -0.00023   0.00595  -0.01808  -0.01211  -0.00732
   D64        3.13229  -0.00004   0.00968  -0.00919   0.00050   3.13279
   D65        0.00045  -0.00012   0.01662  -0.01797  -0.00132  -0.00088
   D66        3.05717  -0.00012   0.02073  -0.00060   0.01997   3.07714
   D67       -3.12441   0.00013  -0.01669   0.00206  -0.01455  -3.13896
   D68       -0.06769   0.00013  -0.01258   0.01943   0.00675  -0.06094
   D69       -0.00474   0.00017   0.00430   0.00756   0.01186   0.00712
   D70        3.13092   0.00020   0.00714   0.00984   0.01692  -3.13534
   D71       -3.13221  -0.00002   0.00055  -0.00136  -0.00078  -3.13299
   D72        0.00346   0.00001   0.00339   0.00092   0.00427   0.00773
   D73        0.00262  -0.00003  -0.01260   0.00618  -0.00643  -0.00381
   D74       -3.04821  -0.00002  -0.01583  -0.01222  -0.02822  -3.07643
   D75       -3.13289  -0.00006  -0.01549   0.00384  -0.01162   3.13868
   D76        0.09947  -0.00005  -0.01873  -0.01456  -0.03341   0.06606
   D77       -0.26678  -0.00039   0.09737   0.03728   0.13490  -0.13188
   D78       -2.45235   0.00043   0.08607   0.03876   0.12463  -2.32772
   D79        1.70269   0.00048   0.11275   0.04979   0.16251   1.86520
   D80        2.76968  -0.00040   0.10164   0.05866   0.16058   2.93025
   D81        0.58410   0.00042   0.09035   0.06014   0.15031   0.73441
   D82       -1.54404   0.00047   0.11702   0.07117   0.18819  -1.35585
   D83       -1.06664  -0.00002  -0.00104   0.00005  -0.00091  -1.06756
   D84        3.08896  -0.00001  -0.00112   0.00026  -0.00082   3.08814
   D85        1.06140  -0.00002  -0.00125   0.00124   0.00006   1.06147
   D86        1.06005   0.00001  -0.00213   0.00068  -0.00147   1.05858
   D87       -1.06753   0.00003  -0.00220   0.00089  -0.00138  -1.06891
   D88       -3.09509   0.00002  -0.00233   0.00186  -0.00049  -3.09558
   D89        3.13938  -0.00001  -0.00145   0.00025  -0.00120   3.13817
   D90        1.01179   0.00000  -0.00152   0.00046  -0.00111   1.01068
   D91       -1.01576   0.00000  -0.00165   0.00143  -0.00023  -1.01599
   D92        0.05285  -0.00003   0.00414   0.00043   0.00454   0.05739
   D93       -3.09014   0.00004  -0.00075   0.01185   0.01104  -3.07910
   D94        2.18210  -0.00003   0.00369   0.00036   0.00408   2.18618
   D95       -0.96088   0.00004  -0.00120   0.01178   0.01057  -0.95031
   D96       -2.07657  -0.00004   0.00440  -0.00071   0.00369  -2.07288
   D97        1.06363   0.00003  -0.00049   0.01072   0.01018   1.07381
   D98       -3.13806  -0.00010  -0.00172  -0.00344  -0.00520   3.13993
   D99        0.01351   0.00003  -0.00854   0.00501  -0.00348   0.01003
   D100       0.00474  -0.00016   0.00249  -0.01329  -0.01081  -0.00607
   D101      -3.12688  -0.00003  -0.00432  -0.00484  -0.00909  -3.13597
   D102       3.13788   0.00010   0.00018   0.00633   0.00656  -3.13875
   D103      -0.00433   0.00001   0.00034  -0.00133  -0.00095  -0.00528
   D104      -0.00479   0.00015  -0.00358   0.01511   0.01154   0.00675
   D105       3.13619   0.00006  -0.00342   0.00745   0.00403   3.14022
   D106      -0.00304   0.00010  -0.00055   0.00685   0.00631   0.00327
   D107       3.09361   0.00012   0.00608   0.00995   0.01632   3.10993
   D108       3.12927  -0.00001   0.00580  -0.00102   0.00471   3.13398
   D109      -0.05727   0.00000   0.01243   0.00208   0.01472  -0.04255
   D110       0.00309  -0.00010   0.00341  -0.01149  -0.00809  -0.00500
   D111       3.14128  -0.00009  -0.00023  -0.00684  -0.00704   3.13424
   D112      -3.13789   0.00000   0.00325  -0.00382  -0.00057  -3.13846
   D113       0.00030   0.00001  -0.00039   0.00083   0.00048   0.00078
   D114      -0.00006   0.00000  -0.00175   0.00289   0.00114   0.00108
   D115      -3.08616  -0.00009  -0.01088  -0.00172  -0.01246  -3.09862
   D116      -3.13813  -0.00001   0.00201  -0.00192   0.00006  -3.13807
   D117       0.05895  -0.00010  -0.00712  -0.00652  -0.01354   0.04541
   D118      -1.17969   0.00019  -0.00531   0.01712   0.01197  -1.16772
   D119       0.97474   0.00005   0.00780   0.02355   0.03125   1.00599
   D120       3.00532  -0.00014  -0.00279   0.01683   0.01383   3.01915
   D121       1.90123   0.00026   0.00437   0.02181   0.02636   1.92759
   D122      -2.22752   0.00012   0.01748   0.02824   0.04564  -2.18188
   D123      -0.19693  -0.00007   0.00689   0.02152   0.02821  -0.16872
   D124      -1.57721   0.00159   0.06966   0.06991   0.13980  -1.43742
   D125       1.68406   0.00025   0.02465   0.01004   0.03491   1.71897
   D126       2.70970   0.00091   0.06117   0.05933   0.12041   2.83011
   D127      -0.31221  -0.00043   0.01617  -0.00054   0.01552  -0.29669
   D128       0.57425   0.00104   0.06332   0.06138   0.12458   0.69883
   D129      -2.44766  -0.00030   0.01832   0.00151   0.01969  -2.42797
         Item               Value     Threshold  Converged?
 Maximum Force            0.002472     0.000450     NO 
 RMS     Force            0.000300     0.000300     NO 
 Maximum Displacement     0.576168     0.001800     NO 
 RMS     Displacement     0.098409     0.001200     NO 
 Predicted change in Energy=-5.241923D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384208   -2.648166    3.075851
      2          6           0       -3.253180   -3.162014    1.615806
      3          6           0       -1.989567   -2.691493    0.952403
      4          6           0       -1.758798   -1.700029    0.012335
      5          7           0       -0.714846   -3.178268    1.275934
      6          6           0        0.228706   -2.486277    0.574107
      7          7           0       -0.373824   -1.570216   -0.211364
      8          6           0       -2.046023    4.208541    2.700643
      9          6           0       -2.560154    3.921093    1.264426
     10          6           0       -1.545794    3.225304    0.398745
     11          6           0       -1.326094    1.881728    0.145220
     12          7           0       -0.543012    3.891218   -0.320876
     13          6           0        0.241432    2.978730   -0.964231
     14          7           0       -0.208685    1.733618   -0.705655
     15          6           0        5.226608    0.279527    2.435484
     16          6           0        5.712265   -0.039693    1.005335
     17          6           0        4.585768   -0.159150    0.013869
     18          6           0        3.217647    0.020752    0.136233
     19          7           0        4.777628   -0.515783   -1.330686
     20          6           0        3.574891   -0.536348   -1.974988
     21          7           0        2.593730   -0.213704   -1.109170
     22         30           0        0.560598   -0.086847   -1.266065
     23          1           0       -4.326894   -2.997665    3.509012
     24          1           0       -3.379031   -1.552094    3.112788
     25          1           0       -2.571323   -3.016193    3.714787
     26          1           0       -4.103807   -2.805181    1.024720
     27          1           0       -3.303026   -4.258892    1.603107
     28          1           0       -2.490650   -1.120506   -0.527088
     29          1           0       -0.526646   -3.931787    1.928596
     30          1           0        1.289483   -2.665445    0.645612
     31          1           0       -1.778359    3.279386    3.218078
     32          1           0       -2.828647    4.707608    3.281387
     33          1           0       -1.165663    4.862784    2.695252
     34          1           0       -3.453888    3.289415    1.321362
     35          1           0       -2.875127    4.859880    0.789476
     36          1           0       -1.883758    1.038023    0.513674
     37          1           0       -0.421570    4.898005   -0.357606
     38          1           0        1.086917    3.238941   -1.580862
     39          1           0        4.694968    1.238333    2.474857
     40          1           0        4.565831   -0.506850    2.820968
     41          1           0        6.084630    0.350967    3.110741
     42          1           0        6.285888   -0.977675    1.016195
     43          1           0        6.407223    0.744665    0.672126
     44          1           0        2.660367    0.305577    1.013583
     45          1           0        5.675119   -0.719425   -1.758648
     46          1           0        3.458755   -0.775842   -3.019792
     47          8           0       -0.028328   -0.248202   -3.247288
     48          1           0        0.330356   -0.842898   -3.933754
     49          1           0       -0.738955    0.316619   -3.611432
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553364   0.000000
     3  C    2.540854   1.502735   0.000000
     4  C    3.595282   2.634709   1.385634   0.000000
     5  N    3.262853   2.561038   1.402332   2.207195   0.000000
     6  C    4.397509   3.696658   2.259636   2.209965   1.364442
     7  N    4.585867   3.763384   2.285222   1.408917   2.216795
     8  C    6.996138   7.547131   7.118287   6.497745   7.639815
     9  C    6.864072   7.125599   6.644489   5.814372   7.335273
    10  C    6.711506   6.722666   5.959191   4.945057   6.516569
    11  C    5.774459   5.596036   4.691065   3.610246   5.220699
    12  N    7.897702   7.800246   6.858998   5.731598   7.249619
    13  C    7.818535   7.521811   6.387666   5.181254   6.621286
    14  N    6.601801   6.214929   5.049981   3.835140   5.320669
    15  C    9.117435   9.188192   7.943530   7.654162   6.971497
    16  C    9.686950   9.513189   8.145739   7.717484   7.157628
    17  C    8.893338   8.545905   7.108350   6.529000   6.229317
    18  C    7.703828   7.361435   5.927687   5.267014   5.195877
    19  N    9.517363   8.954229   7.465998   6.777242   6.637060
    20  C    8.854367   8.149262   6.646613   5.809634   5.995839
    21  N    7.692643   7.092558   5.603225   4.734072   5.042225
    22  Zn   6.401101   5.683901   4.267215   3.101010   4.200643
    23  H    1.094730   2.182683   3.477513   4.528325   4.250429
    24  H    1.096706   2.201962   2.810001   3.501407   3.621651
    25  H    1.097482   2.211767   2.841590   4.012559   3.069328
    26  H    2.179361   1.095573   2.118529   2.783047   3.418678
    27  H    2.184034   1.098083   2.146003   3.385701   2.823733
    28  H    4.014146   3.056338   2.215396   1.078161   3.261710
    29  H    3.336097   2.850328   2.152073   3.189200   1.014484
    30  H    5.267803   4.671578   3.293473   3.259614   2.162782
    31  H    6.142870   6.799559   6.389780   5.922140   6.826732
    32  H    7.379586   8.055143   7.802238   7.272488   8.406963
    33  H    7.840993   8.361837   7.796374   7.114799   8.177788
    34  H    6.191765   6.461264   6.168601   5.429681   7.023912
    35  H    7.864949   8.073198   7.604867   6.699444   8.337582
    36  H    4.733296   4.553056   3.756723   2.786375   4.441228
    37  H    8.804007   8.767912   7.859722   6.742336   8.245038
    38  H    8.736931   8.368235   7.145084   5.918598   7.251772
    39  H    8.985497   9.125463   7.902177   7.506603   7.085892
    40  H    8.237313   8.345013   7.158034   7.022324   6.116302
    41  H    9.932518  10.088140   8.894248   8.679059   7.877493
    42  H   10.027138   9.804320   8.451296   8.139196   7.343048
    43  H   10.637732  10.463081   9.076994   8.549606   8.153396
    44  H    7.036650   6.881635   5.532455   4.955197   4.857784
    45  H   10.448150   9.852294   8.365779   7.704615   7.489076
    46  H    9.353535   8.498979   7.009440   6.104980   6.453205
    47  O    7.550089   6.522243   5.239611   3.965788   5.432875
    48  H    8.135819   7.001261   5.716107   4.546522   5.804072
    49  H    7.778629   6.763596   5.607259   4.270672   6.008425
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.348767   0.000000
     8  C    7.383572   6.683567   0.000000
     9  C    7.022014   6.092001   1.552313   0.000000
    10  C    5.983458   4.974210   2.552590   1.504145   0.000000
    11  C    4.656266   3.598595   3.530233   2.633351   1.384825
    12  N    6.486062   5.465152   3.389589   2.565724   1.402451
    13  C    5.677407   4.651695   4.491791   3.701871   2.261124
    14  N    4.431323   3.344685   4.593900   3.767715   2.287507
    15  C    6.007781   6.464688   8.270345   8.675600   7.661027
    16  C    6.020063   6.392444   9.006253   9.175395   7.981703
    17  C    4.971256   5.161336   8.383086   8.323250   7.014180
    18  C    3.925646   3.943433   7.198610   7.061761   5.747037
    19  N    5.310723   5.376073   9.226758   8.958991   7.548002
    20  C    4.636493   4.446527   8.716087   8.246294   6.782776
    21  N    3.686645   3.384163   7.456422   7.020900   5.588940
    22  Zn   3.041982   2.045953   6.401531   5.675038   4.263663
    23  H    5.443223   5.612983   7.601660   7.485236   7.492238
    24  H    4.509253   4.481248   5.927199   5.834619   5.792264
    25  H    4.240854   4.725940   7.314452   7.357332   7.141718
    26  H    4.367541   4.118958   7.499033   6.905294   6.580428
    27  H    4.083397   4.370527   8.630298   8.220627   7.781487
    28  H    3.236179   2.186978   6.246173   5.350895   4.542684
    29  H    2.120070   3.190579   8.316820   8.139042   7.389388
    30  H    1.078175   2.168069   7.912043   7.654092   6.542222
    31  H    6.652952   6.103477   1.096682   2.199943   2.829426
    32  H    8.272168   7.591873   1.094912   2.181473   3.486052
    33  H    7.775103   7.103444   1.096858   2.208767   2.846012
    34  H    6.890466   5.954164   2.174694   1.095910   2.120414
    35  H    7.977856   6.971681   2.182709   1.098229   2.142810
    36  H    4.109361   3.099757   3.855042   3.055034   2.216219
    37  H    7.471183   6.470051   3.530877   2.856376   2.152644
    38  H    6.177260   5.209346   5.393211   4.675695   3.293964
    39  H    6.118257   6.387204   7.369808   7.829377   6.870619
    40  H    5.270406   5.892875   8.121945   8.532829   7.559636
    41  H    6.984005   7.512586   9.008694   9.533466   8.593027
    42  H    6.257858   6.797777   9.957657  10.114940   8.909631
    43  H    6.972996   7.219545   9.357921   9.531756   8.335394
    44  H    3.728346   3.771659   6.342666   6.355213   5.156998
    45  H    6.182794   6.301401  10.187549   9.924370   8.506281
    46  H    5.125906   4.817360   9.373901   8.754598   7.262305
    47  O    4.436001   3.329253   7.701398   6.644451   5.259421
    48  H    4.799150   3.857597   8.670608   7.620481   6.232235
    49  H    5.129458   3.905629   7.529792   6.331113   5.019259
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.206471   0.000000
    13  C    2.211658   1.364512   0.000000
    14  N    1.412277   2.216995   1.348988   0.000000
    15  C    7.123921   7.343728   6.610275   6.443876   0.000000
    16  C    7.346438   7.505957   6.551342   6.413249   1.543726
    17  C    6.255601   6.543846   5.447589   5.204524   2.543095
    18  C    4.910080   5.415904   4.338031   3.922044   3.064220
    19  N    6.721739   6.982162   5.737855   5.505795   3.875324
    20  C    5.861913   6.268696   4.948671   4.591230   4.779757
    21  N    4.618371   5.225988   3.968117   3.436338   4.442960
    22  Zn   3.070279   4.235131   3.096890   2.054251   5.967189
    23  H    6.642920   8.743142   8.751961   7.556991  10.156863
    24  H    4.981179   7.032973   7.089303   5.952102   8.824432
    25  H    6.187248   8.253058   8.108262   6.905293   8.561899
    26  H    5.518725   7.702705   7.502710   6.226305   9.927856
    27  H    6.613690   8.817238   8.457989   7.128500   9.697667
    28  H    3.289619   5.380818   4.945614   3.658589   8.384091
    29  H    6.133229   8.140013   7.530846   6.255973   7.147869
    30  H    5.269574   6.876189   5.962107   4.839647   5.232347
    31  H    3.405943   3.797976   4.654209   4.499884   7.660363
    32  H    4.480939   4.343607   5.517217   5.621861   9.230958
    33  H    3.926207   3.229345   4.349873   4.719498   7.869870
    34  H    2.809342   3.395926   4.356128   4.130454   9.254821
    35  H    3.418181   2.758614   4.040688   4.372510   9.451301
    36  H    1.076377   3.261105   3.235272   2.185518   7.404457
    37  H    3.188875   1.014749   2.119241   3.190580   7.812401
    38  H    3.262515   2.160949   1.078327   2.170384   6.482762
    39  H    6.488016   6.503103   5.889847   5.865728   1.097042
    40  H    6.897805   7.437369   6.721416   6.344507   1.097093
    41  H    8.127507   8.260449   7.592990   7.488819   1.094202
    42  H    8.177839   8.492806   7.490706   7.245368   2.171868
    43  H    7.834203   7.693674   6.759119   6.829828   2.172473
    44  H    4.373806   4.989914   4.112025   3.636831   2.933951
    45  H    7.707638   7.873396   6.620604   6.461065   4.334722
    46  H    6.322559   6.714145   5.354746   5.010263   5.830878
    47  O    4.210689   5.095448   3.962096   3.228008   7.758011
    48  H    5.177397   6.018930   4.840538   4.165288   8.111739
    49  H    4.111779   4.862501   3.880163   3.276067   8.494381
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505413   0.000000
    18  C    2.642369   1.385314   0.000000
    19  N    2.560704   1.404218   2.207547   0.000000
    20  C    3.700994   2.262676   2.212518   1.364596   0.000000
    21  N    3.771826   2.287446   1.412540   2.215791   1.347745
    22  Zn   5.630378   4.224389   3.006315   4.239281   3.128992
    23  H   10.761167   9.985427   8.798101  10.605411   9.928271
    24  H    9.454120   8.659193   7.406071   9.346095   8.676073
    25  H    9.209697   8.548885   7.452600   9.258289   8.734936
    26  H   10.198214   9.139585   7.898037   9.469380   8.550337
    27  H    9.971682   9.031425   7.936387   9.376298   8.600340
    28  H    8.414528   7.161880   5.858934   7.337528   6.263261
    29  H    7.411128   6.635944   5.731915   7.101220   6.602241
    30  H    5.156062   4.188808   3.345584   4.549061   4.077216
    31  H    8.486576   7.911548   6.713906   8.836036   8.377651
    32  H   10.033168   9.451749   8.271414  10.315544   9.804787
    33  H    8.613710   8.092503   7.014789   8.969943   8.569400
    34  H    9.757110   8.845237   7.523169   9.448320   8.654833
    35  H    9.889172   9.025364   7.808059   9.589448   8.852360
    36  H    7.687833   6.598318   5.215519   7.084493   6.202333
    37  H    7.991396   7.126447   6.105357   7.568861   6.936845
    38  H    6.231509   5.131486   4.224354   5.270853   4.538519
    39  H    2.197212   2.832198   3.022275   4.191172   4.919876
    40  H    2.197515   2.828621   3.050208   4.157063   4.897349
    41  H    2.173477   3.478134   4.144434   4.710179   5.740274
    42  H    1.099532   2.136597   3.344443   2.827728   4.060967
    43  H    1.099642   2.137260   3.314307   2.873250   4.082929
    44  H    3.071377   2.218686   1.077696   3.263897   3.236780
    45  H    2.846580   2.154626   3.190237   1.014944   2.119264
    46  H    4.671388   3.294475   3.263922   2.158734   1.078174
    47  O    7.147215   5.650925   4.696477   5.180943   3.832096
    48  H    7.348788   5.844637   5.064300   5.163448   3.802334
    49  H    7.941017   6.459245   5.457768   6.027220   4.691991
                   21         22         23         24         25
    21  N    0.000000
    22  Zn   2.043119   0.000000
    23  H    8.773431   7.427099   0.000000
    24  H    7.435731   6.069760   1.773447   0.000000
    25  H    7.602780   6.572586   1.767687   1.777184   0.000000
    26  H    7.491745   5.864615   2.501705   2.540779   3.103143
    27  H    7.647988   6.369121   2.504291   3.100269   2.557123
    28  H    5.197309   3.305246   4.815146   3.771497   4.646896
    29  H    5.726160   5.115811   4.220448   3.898891   2.865221
    30  H    3.285019   3.291649   6.312933   5.396437   4.944560
    31  H    7.074031   6.075342   6.780932   5.090819   6.364733
    32  H    8.538061   7.426513   7.852884   6.286113   7.740229
    33  H    7.374103   6.570453   8.511301   6.798823   8.068061
    34  H    7.399528   5.848933   6.713817   5.162851   6.802066
    35  H    7.697695   6.363927   8.440647   6.838502   8.407275
    36  H    4.924261   3.226094   5.588179   3.962315   5.211193
    37  H    5.982178   5.161269   9.619974   7.898987   9.156438
    38  H    3.796543   3.381859   9.701105   8.057857   8.975150
    39  H    4.401007   5.730935  10.020337   8.566382   8.511016
    40  H    4.406938   5.737782   9.260568   8.018637   7.618050
    41  H    5.505713   7.061377  10.944030   9.653110   9.307425
    42  H    4.328147   6.227459  11.087184   9.906378   9.480936
    43  H    4.316737   6.215387  11.716409  10.344212  10.198830
    44  H    2.186361   3.124072   8.121601   6.658223   6.760269
    45  H    3.189441   5.176980  11.531648  10.315128  10.160583
    46  H    2.171346   3.456818  10.400871   9.217723   9.313193
    47  O    3.383478   2.073188   8.466688   7.306019   7.911958
    48  H    3.673829   2.782299   9.040342   7.994765   8.464227
    49  H    4.201113   2.711525   8.634727   7.461718   8.254617
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.757571   0.000000
    28  H    2.801520   3.879066   0.000000
    29  H    3.857760   2.814467   4.217937   0.000000
    30  H    5.408403   4.954494   4.248701   2.558905   0.000000
    31  H    6.873171   7.858649   5.821741   7.431727   7.167304
    32  H    7.947363   9.134537   6.970339   9.042588   8.846932
    33  H    8.379801   9.432182   6.923787   8.851021   8.179425
    34  H    6.136326   7.555070   4.877705   7.815577   7.643073
    35  H    7.766477   9.164993   6.135648   9.170952   8.602046
    36  H    4.467662   5.590929   2.471993   5.342543   4.878785
    37  H    8.649206   9.797752   6.366497   9.121567   7.819202
    38  H    8.382367   9.253472   5.737090   8.144889   6.313477
    39  H    9.791391   9.744092   8.136885   7.368432   5.493901
    40  H    9.147210   8.802268   7.834537   6.201600   4.486220
    41  H   10.868165  10.566544   9.430507   7.965452   6.178110
    42  H   10.549200  10.151755   8.912337   7.481302   5.286773
    43  H   11.099887  10.963177   9.170012   8.457332   6.149864
    44  H    7.445199   7.532859   5.562405   5.380479   3.292673
    45  H   10.379061  10.219409   8.267853   7.897907   5.366681
    46  H    8.812981   8.900815   6.459704   7.094360   4.659563
    47  O    6.434106   7.094759   3.771396   6.372353   4.768056
    48  H    6.935332   7.451665   4.431762   6.681530   5.021175
    49  H    6.523938   7.396025   3.827132   6.984693   5.579399
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.773959   0.000000
    33  H    1.776483   1.770071   0.000000
    34  H    2.530816   2.498778   3.098231   0.000000
    35  H    3.098221   2.496992   2.560129   1.756197   0.000000
    36  H    3.514060   4.692431   4.461361   2.861195   3.957963
    37  H    4.152869   4.367212   3.142429   3.821184   2.708725
    38  H    5.589389   6.413275   5.098641   5.389283   4.893234
    39  H    6.828047   8.324130   6.894361   8.481824   8.559348
    40  H    7.398785   9.059849   7.854858   8.998686   9.396627
    41  H    8.391291   9.922498   8.549613  10.140004  10.295427
    42  H    9.380988  10.978538   9.615394  10.637877  10.865204
    43  H    8.939264  10.383375   8.854409  10.204841  10.154349
    44  H    5.779760   7.392570   6.183418   6.810444   7.171722
    45  H    9.813900  11.276909   9.889114  10.435327  10.522751
    46  H    9.098531  10.454879   9.265046   9.119023   9.294619
    47  O    7.570168   8.661722   7.920195   6.717274   7.105789
    48  H    8.519895   9.635646   8.873365   7.681977   8.068810
    49  H    7.516685   8.435553   7.786139   6.367169   6.676260
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.218600   0.000000
    38  H    4.249239   2.554288   0.000000
    39  H    6.867751   6.898914   5.785268   0.000000
    40  H    7.021926   8.011864   6.746103   1.783853   0.000000
    41  H    8.409044   8.662311   7.438324   1.767181   1.768210
    42  H    8.429632   9.022247   7.180102   3.093447   2.537219
    43  H    8.297683   8.058722   6.293094   2.534831   3.094275
    44  H    4.629845   5.698149   4.220370   2.673005   2.749085
    45  H    8.086328   8.407619   6.062332   4.766139   4.716842
    46  H    6.657172   7.371343   4.880022   5.981329   5.950836
    47  O    4.386551   5.915095   4.022550   7.567182   7.615571
    48  H    5.312230   6.805306   4.771780   8.028179   7.979878
    49  H    4.341371   5.628252   3.999623   8.210968   8.378224
                   41         42         43         44         45
    41  H    0.000000
    42  H    2.488557   0.000000
    43  H    2.491166   1.760557   0.000000
    44  H    4.015682   3.845926   3.787918   0.000000
    45  H    5.002438   2.852979   2.930562   4.221922   0.000000
    46  H    6.763752   4.931796   4.963432   4.251471   2.550674
    47  O    8.840350   7.653675   7.600257   5.068607   5.913324
    48  H    9.173979   7.745226   7.788633   5.587852   5.771726
    49  H    9.578628   8.511085   8.342659   5.739885   6.756223
                   46         47         48         49
    46  H    0.000000
    47  O    3.534106   0.000000
    48  H    3.259863   0.976500   0.000000
    49  H    4.377703   0.978068   1.609906   0.000000
 Stoichiometry    C15H26N6OZn(2+)
 Framework group  C1[X(C15H26N6OZn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.316157   -3.082987    1.851400
      2          6           0       -3.832116   -3.481062    0.430069
      3          6           0       -2.471888   -2.927984    0.110542
      4          6           0       -2.075398   -1.862334   -0.681397
      5          7           0       -1.285151   -3.403574    0.686739
      6          6           0       -0.237013   -2.635399    0.270788
      7          7           0       -0.682990   -1.678924   -0.569113
      8          6           0       -3.227273    3.815795    2.260154
      9          6           0       -3.385937    3.624315    0.727888
     10          6           0       -2.171041    3.023505    0.075579
     11          6           0       -1.840884    1.709359   -0.210351
     12          7           0       -1.060094    3.768623   -0.345690
     13          6           0       -0.110254    2.928818   -0.850096
     14          7           0       -0.552997    1.656095   -0.787445
     15          6           0        4.076797    0.114234    3.421024
     16          6           0        4.890389   -0.082614    2.123947
     17          6           0        4.027089   -0.156730    0.892895
     18          6           0        2.660793   -0.023300    0.707086
     19          7           0        4.537005   -0.405219   -0.391654
     20          6           0        3.515782   -0.409101   -1.296758
     21          7           0        2.349376   -0.179353   -0.661832
     22         30           0        0.402619   -0.095440   -1.276188
     23          1           0       -5.316847   -3.489403    2.029946
     24          1           0       -4.367272   -1.993119    1.962475
     25          1           0       -3.655914   -3.476469    2.634801
     26          1           0       -4.539528   -3.103374   -0.316388
     27          1           0       -3.829954   -4.574766    0.332122
     28          1           0       -2.688823   -1.263410   -1.335180
     29          1           0       -1.218764   -4.199062    1.312814
     30          1           0        0.785985   -2.791010    0.573646
     31          1           0       -3.045009    2.857611    2.761526
     32          1           0       -4.143021    4.248307    2.676294
     33          1           0       -2.398386    4.491896    2.502909
     34          1           0       -4.240613    2.966444    0.533586
     35          1           0       -3.624354    4.587616    0.257447
     36          1           0       -2.430836    0.825543   -0.038851
     37          1           0       -0.977397    4.778187   -0.285224
     38          1           0        0.841801    3.257531   -1.235229
     39          1           0        3.509059    1.052728    3.400922
     40          1           0        3.380179   -0.716489    3.589054
     41          1           0        4.753496    0.157256    4.279805
     42          1           0        5.486548   -1.003033    2.203925
     43          1           0        5.608368    0.743052    2.014426
     44          1           0        1.905604    0.179225    1.448775
     45          1           0        5.516624   -0.551759   -0.612977
     46          1           0        3.652460   -0.571782   -2.353788
     47          8           0        0.290507   -0.121952   -3.346173
     48          1           0        0.822351   -0.653121   -3.969515
     49          1           0       -0.341767    0.449608   -3.825929
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2008498      0.1502914      0.1181940
 Standard basis: LANL2DZ (5D, 7F)
 There are   270 symmetry adapted cartesian basis functions of A   symmetry.
 There are   268 symmetry adapted basis functions of A   symmetry.
   268 basis functions,   693 primitive gaussians,   270 cartesian basis functions
    88 alpha electrons       88 beta electrons
       nuclear repulsion energy      2015.0811410931 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12804 LenP2D=   49851.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   268 RedAO= T EigKep=  1.60D-03  NBF=   268
 NBsUse=   268 1.00D-06 EigRej= -1.00D+00 NBFU=   268
 Initial guess from the checkpoint file:  "crystal_high_re_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999962   -0.005758   -0.001094   -0.006377 Ang=  -0.99 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1056.08907267     A.U. after   13 cycles
            NFock= 13  Conv=0.23D-08     -V/T= 1.9603
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12804 LenP2D=   49851.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000247442   -0.000248351   -0.000563505
      3        6          -0.000640424   -0.000149223   -0.001371494
      4        6          -0.000164669   -0.000551010   -0.000093699
      5        7           0.000342970    0.001146046    0.001127191
      6        6          -0.000251226   -0.001192163   -0.000277946
      7        7           0.001390455    0.000942740    0.000532288
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000430489   -0.000115483   -0.000580183
     10        6          -0.000869063   -0.000584626   -0.000155419
     11        6           0.000786076    0.000783459   -0.001095976
     12        7           0.000981035   -0.000052573    0.000802106
     13        6           0.000084531    0.000601461   -0.000829962
     14        7          -0.000736762   -0.001760270    0.000521217
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000083991   -0.000135086    0.000245868
     17        6          -0.000026540   -0.000878104    0.000310845
     18        6           0.000556722    0.000179010   -0.000331525
     19        7          -0.000422159    0.001026715   -0.000261165
     20        6           0.000636574   -0.000282530   -0.000281262
     21        7          -0.001148578   -0.000332943    0.001415132
     22       30          -0.000750147    0.000380641    0.000994967
     23        1          -0.000208395   -0.000040336    0.000017119
     24        1          -0.000079067   -0.000223344   -0.000018892
     25        1           0.000015991   -0.000046700   -0.000093815
     26        1          -0.000103993   -0.000293861    0.000145581
     27        1           0.000001265   -0.000156337    0.000024655
     28        1           0.000159486    0.000705957    0.000484236
     29        1           0.000056045    0.000160651    0.000233653
     30        1           0.000076973   -0.000030719   -0.000212997
     31        1          -0.000089959    0.000234349   -0.000117372
     32        1          -0.000117138    0.000056430    0.000065272
     33        1           0.000033075    0.000115887   -0.000075337
     34        1          -0.000106479    0.000222222    0.000023556
     35        1           0.000051365    0.000048232   -0.000003303
     36        1           0.000140876   -0.000298534    0.000812575
     37        1           0.000060724    0.000028257    0.000104463
     38        1           0.000089995   -0.000194496   -0.000130233
     39        1           0.000038163   -0.000022727    0.000069196
     40        1           0.000054132    0.000015259    0.000025819
     41        1           0.000068202    0.000020444    0.000058979
     42        1           0.000073070   -0.000055878   -0.000082617
     43        1          -0.000049945    0.000027536   -0.000041747
     44        1           0.000037974    0.000330641    0.000084596
     45        1           0.000063920    0.000063005   -0.000000703
     46        1          -0.000074462   -0.000011692   -0.000022580
     47        8           0.000743062    0.002512277   -0.001539008
     48        1          -0.001379896   -0.001390232    0.000221873
     49        1           0.000310295   -0.000464984   -0.000233767
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002512277 RMS     0.000555561

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001659965 RMS     0.000305100
 Search for a local minimum.
 Step number   8 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    7    8
 DE= -5.85D-04 DEPred=-5.24D-04 R= 1.12D+00
 TightC=F SS=  1.41D+00  RLast= 5.49D-01 DXNew= 3.0333D+00 1.6477D+00
 Trust test= 1.12D+00 RLast= 5.49D-01 DXMaxT set to 1.80D+00
 ITU=  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00172   0.00230   0.00230   0.00230   0.00718
     Eigenvalues ---    0.00751   0.00772   0.00985   0.01135   0.01385
     Eigenvalues ---    0.01424   0.01440   0.01587   0.01671   0.01813
     Eigenvalues ---    0.01848   0.01866   0.01890   0.01915   0.01933
     Eigenvalues ---    0.01997   0.02071   0.02119   0.02155   0.02270
     Eigenvalues ---    0.02284   0.02292   0.02408   0.02748   0.03224
     Eigenvalues ---    0.03949   0.04019   0.04179   0.04624   0.05261
     Eigenvalues ---    0.05312   0.05317   0.05342   0.05355   0.05365
     Eigenvalues ---    0.05546   0.05555   0.05573   0.06653   0.08251
     Eigenvalues ---    0.08811   0.09365   0.09419   0.09466   0.09525
     Eigenvalues ---    0.11537   0.11730   0.12655   0.12808   0.12886
     Eigenvalues ---    0.12930   0.13492   0.15984   0.15997   0.15998
     Eigenvalues ---    0.15999   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16001   0.16003   0.16027   0.16044   0.16107
     Eigenvalues ---    0.16220   0.16707   0.19517   0.20602   0.22041
     Eigenvalues ---    0.22645   0.22750   0.22785   0.23056   0.23363
     Eigenvalues ---    0.23568   0.23939   0.24773   0.24853   0.25052
     Eigenvalues ---    0.25129   0.27401   0.27427   0.28018   0.31814
     Eigenvalues ---    0.31974   0.32225   0.33709   0.33717   0.33764
     Eigenvalues ---    0.33783   0.33843   0.33906   0.34021   0.34023
     Eigenvalues ---    0.34090   0.34105   0.34149   0.34207   0.34239
     Eigenvalues ---    0.34260   0.34421   0.35739   0.36064   0.36195
     Eigenvalues ---    0.36318   0.36342   0.36362   0.39289   0.39758
     Eigenvalues ---    0.40396   0.42750   0.42877   0.43049   0.45335
     Eigenvalues ---    0.45418   0.45514   0.45546   0.45577   0.45613
     Eigenvalues ---    0.48748   0.49463   0.49640   0.50194   0.53326
     Eigenvalues ---    0.54333   0.55024   0.554181000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     8    7    6    5    4
 RFO step:  Lambda=-8.67342378D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    0.84749    0.80498   -1.07537    0.37604    0.04685
 Iteration  1 RMS(Cart)=  0.03836010 RMS(Int)=  0.00051912
 Iteration  2 RMS(Cart)=  0.00074902 RMS(Int)=  0.00025360
 New curvilinear step failed, DQL= 3.61D-06 SP=-6.00D-02.
 ITry= 1 IFail=1 DXMaxC= 1.77D-01 DCOld= 1.00D+10 DXMaxT= 1.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03505224 RMS(Int)=  0.00045486
 Iteration  2 RMS(Cart)=  0.00062720 RMS(Int)=  0.00024941
 New curvilinear step failed, DQL= 2.63D-06 SP=-6.41D-02.
 ITry= 2 IFail=1 DXMaxC= 1.60D-01 DCOld= 1.00D+10 DXMaxT= 1.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03176756 RMS(Int)=  0.00039918
 Iteration  2 RMS(Cart)=  0.00051711 RMS(Int)=  0.00024567
 New curvilinear step failed, DQL= 1.88D-06 SP=-6.88D-02.
 ITry= 3 IFail=1 DXMaxC= 1.43D-01 DCOld= 1.00D+10 DXMaxT= 1.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02851455 RMS(Int)=  0.00035232
 Iteration  2 RMS(Cart)=  0.00041880 RMS(Int)=  0.00024233
 New curvilinear step failed, DQL= 1.32D-06 SP=-7.47D-02.
 ITry= 4 IFail=1 DXMaxC= 1.26D-01 DCOld= 1.00D+10 DXMaxT= 1.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02530598 RMS(Int)=  0.00031430
 Iteration  2 RMS(Cart)=  0.00033233 RMS(Int)=  0.00023936
 New curvilinear step failed, DQL= 9.01D-07 SP=-8.21D-02.
 ITry= 5 IFail=1 DXMaxC= 1.10D-01 DCOld= 1.00D+10 DXMaxT= 1.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02216176 RMS(Int)=  0.00028489
 Iteration  2 RMS(Cart)=  0.00025781 RMS(Int)=  0.00023670
 New curvilinear step failed, DQL= 6.05D-07 SP=-9.20D-02.
 ITry= 6 IFail=1 DXMaxC= 9.51D-02 DCOld= 1.00D+10 DXMaxT= 1.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01911428 RMS(Int)=  0.00026338
 Iteration  2 RMS(Cart)=  0.00019538 RMS(Int)=  0.00023431
 New curvilinear step failed, DQL= 3.98D-07 SP=-1.09D-01.
 ITry= 7 IFail=1 DXMaxC= 8.05D-02 DCOld= 1.00D+10 DXMaxT= 1.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01621893 RMS(Int)=  0.00024862
 Iteration  2 RMS(Cart)=  0.00014509 RMS(Int)=  0.00023216
 New curvilinear step failed, DQL= 2.58D-07 SP=-1.27D-01.
 ITry= 8 IFail=1 DXMaxC= 7.15D-02 DCOld= 1.00D+10 DXMaxT= 1.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01357434 RMS(Int)=  0.00023907
 Iteration  2 RMS(Cart)=  0.00010694 RMS(Int)=  0.00023022
 New curvilinear step failed, DQL= 1.54D-06 SP=-1.71D-02.
 ITry= 9 IFail=1 DXMaxC= 6.36D-02 DCOld= 1.00D+10 DXMaxT= 1.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01135809 RMS(Int)=  0.00023317
 Iteration  2 RMS(Cart)=  0.00008026 RMS(Int)=  0.00022844
 New curvilinear step failed, DQL= 4.26D-06 SP=-5.39D-03.
 ITry=10 IFail=1 DXMaxC= 5.57D-02 DCOld= 1.00D+10 DXMaxT= 1.80D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00769623 RMS(Int)=  0.01134546 XScale=  4.99752426
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00769653 RMS(Int)=  0.00850592 XScale=  2.49746925
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00769795 RMS(Int)=  0.00566704 XScale=  1.66436694
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00770221 RMS(Int)=  0.00283579 XScale=  1.24808634
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00771707 RMS(Int)=  0.00029711 XScale=  0.99877189
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00154341 RMS(Int)=  0.00227221 XScale=  1.18877903
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00154421 RMS(Int)=  0.00171088 XScale=  1.13489636
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00154535 RMS(Int)=  0.00115458 XScale=  1.08575056
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00154723 RMS(Int)=  0.00061565 XScale=  1.04079121
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00155165 RMS(Int)=  0.00024975 XScale=  0.99965335
 RedQX1 iteration     2 Try  6 RMS(Cart)=  0.00005761 RMS(Int)=  0.00024706 XScale=  1.00002022
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00000050 RMS(Int)=  0.00024705 XScale=  1.00003768
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00001069 RMS(Int)=  0.00001464 XScale=  5.04753221
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00001068 RMS(Int)=  0.00001111 XScale=  2.52379546
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00001068 RMS(Int)=  0.00000764 XScale=  1.68254900
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00001068 RMS(Int)=  0.00000439 XScale=  1.26192370
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00001067 RMS(Int)=  0.00000249 XScale=  1.00954207
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000016 RMS(Int)=  0.00000249 XScale=  1.00953886
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39523  -0.00035   0.00000   0.00000   0.00000  -6.39523
    Y1       -5.00431  -0.00053   0.00000   0.00000   0.00007  -5.00424
    Z1        5.81252  -0.00020   0.00000   0.00000   0.00000   5.81251
    X8       -3.86642  -0.00047   0.00000   0.00000   0.00001  -3.86641
    Y8        7.95299   0.00069   0.00000   0.00000  -0.00009   7.95290
    Z8        5.10348  -0.00027   0.00000   0.00000   0.00000   5.10348
   X15        9.87686   0.00018   0.00000   0.00000  -0.00001   9.87685
   Y15        0.52823  -0.00008   0.00000   0.00000   0.00002   0.52825
   Z15        4.60240   0.00038   0.00000   0.00000   0.00000   4.60240
    R1        2.93543   0.00016  -0.00057   0.00082   0.00017   2.93560
    R2        2.06874   0.00020  -0.00057   0.00083   0.00026   2.06900
    R3        2.07247  -0.00022   0.00095  -0.00093   0.00002   2.07249
    R4        2.07394  -0.00003  -0.00025  -0.00006  -0.00031   2.07363
    R5        2.83976  -0.00016   0.00046  -0.00072  -0.00015   2.83961
    R6        2.07033  -0.00009   0.00025  -0.00042  -0.00018   2.07015
    R7        2.07508   0.00016  -0.00035   0.00060   0.00025   2.07533
    R8        2.61847  -0.00030   0.00028  -0.00006   0.00051   2.61898
    R9        2.65002   0.00030  -0.00123   0.00089  -0.00046   2.64957
   R10        2.66247   0.00013   0.00116  -0.00018   0.00117   2.66364
   R11        2.03743   0.00003  -0.00051   0.00068   0.00017   2.03760
   R12        2.57842  -0.00035   0.00026  -0.00060  -0.00047   2.57795
   R13        1.91710   0.00004  -0.00001   0.00014   0.00013   1.91723
   R14        2.54880   0.00017  -0.00090   0.00063  -0.00025   2.54855
   R15        2.03746   0.00007  -0.00029   0.00036   0.00007   2.03753
   R16        3.86629  -0.00088   0.00542  -0.00896  -0.00332   3.86297
   R17        2.93345   0.00018  -0.00017   0.00032   0.00021   2.93365
   R18        2.07243  -0.00028   0.00089  -0.00103  -0.00013   2.07230
   R19        2.06908   0.00014  -0.00053   0.00066   0.00013   2.06922
   R20        2.07276   0.00010  -0.00050   0.00022  -0.00028   2.07248
   R21        2.84242  -0.00017   0.00074  -0.00069   0.00016   2.84258
   R22        2.07097  -0.00004   0.00016  -0.00018  -0.00002   2.07095
   R23        2.07535   0.00003  -0.00014   0.00016   0.00002   2.07537
   R24        2.61694  -0.00048  -0.00024  -0.00001   0.00018   2.61712
   R25        2.65025   0.00049  -0.00118   0.00148   0.00011   2.65036
   R26        2.66882  -0.00083   0.00249  -0.00263   0.00012   2.66894
   R27        2.03406   0.00044  -0.00100   0.00193   0.00093   2.03499
   R28        2.57855  -0.00004  -0.00036   0.00017  -0.00044   2.57811
   R29        1.91760   0.00003  -0.00012   0.00020   0.00009   1.91768
   R30        2.54922   0.00037  -0.00114   0.00132   0.00020   2.54942
   R31        2.03774   0.00010  -0.00006   0.00028   0.00022   2.03796
   R32        3.88197  -0.00166   0.00679  -0.01468  -0.00764   3.87433
   R33        2.91722  -0.00018   0.00041  -0.00078  -0.00036   2.91686
   R34        2.07311  -0.00004   0.00011  -0.00018  -0.00007   2.07304
   R35        2.07321  -0.00003   0.00001  -0.00013  -0.00011   2.07309
   R36        2.06774   0.00009  -0.00014   0.00033   0.00019   2.06793
   R37        2.84482  -0.00013  -0.00010  -0.00023  -0.00035   2.84447
   R38        2.07782   0.00008  -0.00012   0.00031   0.00019   2.07800
   R39        2.07802   0.00000  -0.00005   0.00003  -0.00001   2.07801
   R40        2.61786  -0.00010  -0.00027   0.00033   0.00003   2.61790
   R41        2.65359  -0.00011   0.00008  -0.00048  -0.00041   2.65318
   R42        2.66931   0.00015  -0.00061   0.00003  -0.00059   2.66873
   R43        2.03655   0.00014  -0.00022   0.00040   0.00018   2.03673
   R44        2.57871  -0.00039   0.00030  -0.00045  -0.00014   2.57857
   R45        1.91797   0.00004  -0.00003   0.00005   0.00001   1.91798
   R46        2.54687   0.00045  -0.00025   0.00077   0.00053   2.54740
   R47        2.03745   0.00003  -0.00001   0.00003   0.00002   2.03748
   R48        3.86094  -0.00040   0.00176  -0.00181  -0.00007   3.86086
   R49        3.91776   0.00152  -0.01610  -0.00444  -0.02055   3.89721
   R50        1.84532   0.00018   0.00037  -0.00033   0.00003   1.84535
   R51        1.84828  -0.00041   0.00062  -0.00046   0.00016   1.84844
    A1        1.91658  -0.00006  -0.00015  -0.00010  -0.00026   1.91632
    A2        1.94106   0.00003   0.00002   0.00008   0.00010   1.94117
    A3        1.95390  -0.00012   0.00027  -0.00077  -0.00050   1.95340
    A4        1.88579  -0.00001  -0.00004  -0.00050  -0.00054   1.88525
    A5        1.87590   0.00009   0.00032   0.00091   0.00122   1.87712
    A6        1.88814   0.00008  -0.00041   0.00042   0.00001   1.88814
    A7        1.96308  -0.00040  -0.00026  -0.00095  -0.00091   1.96216
    A8        1.91121  -0.00001   0.00060  -0.00038   0.00024   1.91145
    A9        1.91503   0.00016  -0.00085   0.00042  -0.00062   1.91441
   A10        1.88884   0.00034  -0.00023   0.00198   0.00166   1.89050
   A11        1.92392   0.00006   0.00038  -0.00025   0.00004   1.92396
   A12        1.85862  -0.00012   0.00041  -0.00080  -0.00035   1.85827
   A13        2.29640   0.00071  -0.00121   0.00094   0.00002   2.29643
   A14        2.15774  -0.00072   0.00200  -0.00291  -0.00128   2.15646
   A15        1.82710   0.00000  -0.00116   0.00149   0.00028   1.82738
   A16        1.91491  -0.00005   0.00090  -0.00151  -0.00073   1.91417
   A17        2.22811   0.00025  -0.00181   0.00287   0.00096   2.22907
   A18        2.13921  -0.00020   0.00070  -0.00101  -0.00042   2.13880
   A19        1.91122   0.00011   0.00118  -0.00074   0.00044   1.91166
   A20        2.18326  -0.00003  -0.00054   0.00095   0.00038   2.18364
   A21        2.18870  -0.00009  -0.00070  -0.00024  -0.00097   2.18773
   A22        1.91249  -0.00012   0.00001  -0.00018  -0.00002   1.91246
   A23        2.16757   0.00020  -0.00057   0.00088   0.00025   2.16782
   A24        2.20310  -0.00007   0.00055  -0.00069  -0.00020   2.20290
   A25        1.85886   0.00008  -0.00091   0.00123   0.00022   1.85908
   A26        2.21131  -0.00037  -0.00446  -0.00228  -0.00603   2.20528
   A27        2.20013   0.00031   0.00502   0.00172   0.00620   2.20633
   A28        1.93958   0.00004  -0.00010   0.00020   0.00011   1.93969
   A29        1.91601  -0.00002  -0.00030   0.00010  -0.00020   1.91581
   A30        1.95167  -0.00011   0.00055  -0.00145  -0.00090   1.95077
   A31        1.88639  -0.00001  -0.00034   0.00012  -0.00022   1.88617
   A32        1.88786   0.00006  -0.00019   0.00024   0.00005   1.88791
   A33        1.88014   0.00003   0.00037   0.00086   0.00123   1.88137
   A34        1.97663  -0.00076   0.00079  -0.00268  -0.00170   1.97493
   A35        1.90579   0.00008  -0.00011  -0.00010  -0.00014   1.90566
   A36        1.91434   0.00028  -0.00071   0.00121   0.00032   1.91466
   A37        1.88940   0.00038   0.00047   0.00198   0.00239   1.89178
   A38        1.91765   0.00019  -0.00038  -0.00025  -0.00068   1.91697
   A39        1.85594  -0.00014  -0.00010   0.00001  -0.00007   1.85587
   A40        2.29315   0.00004   0.00113  -0.00028   0.00141   2.29457
   A41        2.16261  -0.00001   0.00005  -0.00146  -0.00199   2.16061
   A42        1.82689  -0.00004  -0.00136   0.00158   0.00025   1.82714
   A43        1.91513   0.00018   0.00036  -0.00068  -0.00051   1.91462
   A44        2.23398  -0.00023  -0.00128   0.00176   0.00049   2.23446
   A45        2.13407   0.00005   0.00114  -0.00112   0.00003   2.13409
   A46        1.91289  -0.00007   0.00211  -0.00211   0.00005   1.91294
   A47        2.18369   0.00002  -0.00107   0.00107  -0.00002   2.18368
   A48        2.18660   0.00005  -0.00107   0.00103  -0.00005   2.18655
   A49        1.91244  -0.00036  -0.00073   0.00040  -0.00012   1.91232
   A50        2.16398   0.00041  -0.00015   0.00061   0.00033   2.16431
   A51        2.20677  -0.00005   0.00090  -0.00101  -0.00024   2.20653
   A52        1.85739   0.00029  -0.00046   0.00086   0.00032   1.85771
   A53        2.15747   0.00036  -0.00162  -0.00043  -0.00098   2.15649
   A54        2.26622  -0.00065   0.00227  -0.00044   0.00077   2.26699
   A55        1.94597   0.00009  -0.00019   0.00065   0.00046   1.94644
   A56        1.94634   0.00002  -0.00005   0.00011   0.00006   1.94640
   A57        1.91614  -0.00002  -0.00002  -0.00030  -0.00032   1.91583
   A58        1.89861  -0.00003   0.00010  -0.00005   0.00005   1.89865
   A59        1.87633  -0.00005   0.00015  -0.00034  -0.00019   1.87614
   A60        1.87785  -0.00002   0.00002  -0.00012  -0.00009   1.87776
   A61        1.97266  -0.00005  -0.00034   0.00028  -0.00011   1.97256
   A62        1.90856   0.00011  -0.00024   0.00097   0.00073   1.90929
   A63        1.90927   0.00000   0.00017  -0.00052  -0.00032   1.90895
   A64        1.90625   0.00000   0.00023  -0.00001   0.00023   1.90648
   A65        1.90704  -0.00004   0.00003  -0.00077  -0.00072   1.90632
   A66        1.85644  -0.00001   0.00017   0.00004   0.00020   1.85664
   A67        2.30572   0.00004  -0.00078   0.00119   0.00035   2.30607
   A68        2.15140  -0.00005   0.00064  -0.00096  -0.00029   2.15111
   A69        1.82605   0.00002   0.00015  -0.00020  -0.00006   1.82599
   A70        1.91430   0.00003  -0.00034   0.00060   0.00028   1.91457
   A71        2.23561  -0.00011   0.00002  -0.00052  -0.00051   2.23510
   A72        2.13322   0.00008   0.00037  -0.00012   0.00024   2.13346
   A73        1.91293   0.00015   0.00003   0.00006   0.00007   1.91300
   A74        2.18404  -0.00011   0.00019  -0.00046  -0.00026   2.18378
   A75        2.18619  -0.00004  -0.00021   0.00043   0.00022   2.18641
   A76        1.91211   0.00000  -0.00064   0.00062  -0.00003   1.91207
   A77        2.16016   0.00007  -0.00031   0.00016  -0.00015   2.16000
   A78        2.21092  -0.00007   0.00095  -0.00079   0.00015   2.21108
   A79        1.85937  -0.00020   0.00079  -0.00103  -0.00024   1.85913
   A80        2.09086   0.00095   0.00108   0.00827   0.00926   2.10012
   A81        2.33225  -0.00074  -0.00174  -0.00694  -0.00867   2.32358
   A82        1.90800   0.00030   0.00143   0.00255   0.00527   1.91327
   A83        1.94968  -0.00059  -0.00426  -0.00473  -0.00906   1.94062
   A84        1.88228   0.00031   0.00304   0.00890   0.01144   1.89373
   A85        1.98966  -0.00004  -0.00360   0.00436   0.00078   1.99045
   A86        1.79599  -0.00037   0.00219  -0.00281  -0.00127   1.79472
   A87        1.92968   0.00045   0.00173  -0.00767  -0.00575   1.92393
   A88        2.23300   0.00000   0.00866   0.00681   0.01399   2.24699
   A89        2.11442   0.00042  -0.00727  -0.00411  -0.01287   2.10155
   A90        1.93568  -0.00041   0.00145  -0.00217  -0.00220   1.93348
    D1        3.12063   0.00007   0.00136   0.00072   0.00213   3.12276
    D2        1.01979  -0.00008   0.00142  -0.00090   0.00047   1.02026
    D3       -1.01429  -0.00002   0.00106   0.00004   0.00110  -1.01319
    D4        1.03420   0.00011   0.00150   0.00136   0.00291   1.03711
    D5       -1.06663  -0.00005   0.00155  -0.00026   0.00124  -1.06539
    D6       -3.10072   0.00002   0.00120   0.00068   0.00187  -3.09884
    D7       -1.08032   0.00007   0.00183   0.00130   0.00317  -1.07714
    D8        3.10204  -0.00008   0.00188  -0.00033   0.00151   3.10355
    D9        1.06795  -0.00002   0.00153   0.00062   0.00214   1.07009
   D10       -1.80637   0.00023   0.01056   0.02817   0.03849  -1.76788
   D11        1.25757  -0.00003   0.00239   0.01877   0.02102   1.27859
   D12        0.30731   0.00019   0.01098   0.02844   0.03935   0.34665
   D13       -2.91193  -0.00007   0.00282   0.01904   0.02188  -2.89006
   D14        2.33353   0.00026   0.01155   0.02848   0.03990   2.37343
   D15       -0.88571   0.00000   0.00338   0.01909   0.02243  -0.86328
   D16        3.05596   0.00031   0.00045   0.00446   0.00521   3.06117
   D17       -0.13216   0.00030  -0.01212   0.01281   0.00076  -0.13141
   D18       -0.01882   0.00057   0.00742   0.01270   0.02031   0.00149
   D19        3.07625   0.00056  -0.00515   0.02105   0.01585   3.09210
   D20       -3.06330  -0.00060  -0.00270  -0.00606  -0.00891  -3.07221
   D21        0.08265  -0.00009   0.00453   0.00042   0.00490   0.08755
   D22        0.01827  -0.00076  -0.00901  -0.01329  -0.02240  -0.00413
   D23       -3.11897  -0.00026  -0.00177  -0.00681  -0.00859  -3.12756
   D24        0.01273  -0.00017  -0.00323  -0.00763  -0.01107   0.00166
   D25       -2.96444  -0.00036  -0.00176  -0.01214  -0.01433  -2.97877
   D26       -3.08516  -0.00017   0.00855  -0.01560  -0.00693  -3.09210
   D27        0.22085  -0.00036   0.01002  -0.02011  -0.01019   0.21066
   D28       -0.01108   0.00069   0.00739   0.00911   0.01647   0.00539
   D29        3.13796   0.00042   0.00424   0.00700   0.01137  -3.13386
   D30        3.12615   0.00019   0.00012   0.00261   0.00262   3.12876
   D31       -0.00800  -0.00009  -0.00304   0.00049  -0.00248  -0.01048
   D32       -0.00090  -0.00032  -0.00256  -0.00097  -0.00338  -0.00428
   D33        2.97763  -0.00021  -0.00501   0.00302  -0.00160   2.97602
   D34        3.13305  -0.00004   0.00067   0.00121   0.00185   3.13491
   D35       -0.17160   0.00007  -0.00179   0.00520   0.00363  -0.16797
   D36        0.79936   0.00028   0.00598  -0.01105  -0.00494   0.79442
   D37        3.01801   0.00003   0.00008  -0.00690  -0.00662   3.01139
   D38       -1.14127   0.00042   0.00156  -0.01346  -0.01187  -1.15314
   D39       -2.14686   0.00010   0.00840  -0.01625  -0.00796  -2.15482
   D40        0.07179  -0.00016   0.00250  -0.01210  -0.00963   0.06215
   D41        2.19569   0.00023   0.00398  -0.01866  -0.01488   2.18081
   D42       -1.04884  -0.00004  -0.00366   0.00548   0.00176  -1.04708
   D43        1.05782   0.00000  -0.00262   0.00616   0.00358   1.06140
   D44        3.08517   0.00004  -0.00321   0.00679   0.00360   3.08877
   D45       -3.13470  -0.00005  -0.00298   0.00514   0.00210  -3.13261
   D46       -1.02805   0.00000  -0.00194   0.00582   0.00392  -1.02413
   D47        0.99931   0.00004  -0.00253   0.00645   0.00394   1.00325
   D48        1.06274  -0.00001  -0.00360   0.00493   0.00127   1.06401
   D49       -3.11379   0.00004  -0.00256   0.00560   0.00309  -3.11070
   D50       -1.08643   0.00008  -0.00314   0.00624   0.00311  -1.08332
   D51        1.62229  -0.00028  -0.01156  -0.03660  -0.04791   1.57438
   D52       -1.47855  -0.00001  -0.00614  -0.03076  -0.03668  -1.51523
   D53       -0.49363  -0.00015  -0.01225  -0.03613  -0.04832  -0.54195
   D54        2.68871   0.00011  -0.00683  -0.03029  -0.03708   2.65163
   D55       -2.51355  -0.00031  -0.01219  -0.03711  -0.04921  -2.56276
   D56        0.66879  -0.00005  -0.00678  -0.03128  -0.03797   0.63082
   D57       -3.10167  -0.00008  -0.00151  -0.00255  -0.00411  -3.10579
   D58        0.03615  -0.00030   0.01060  -0.01340  -0.00284   0.03331
   D59        0.00496  -0.00031  -0.00614  -0.00760  -0.01381  -0.00885
   D60       -3.14040  -0.00053   0.00597  -0.01845  -0.01253   3.13025
   D61        3.10267   0.00027   0.00201   0.00332   0.00537   3.10804
   D62       -0.04040  -0.00004   0.00025   0.00003   0.00031  -0.04009
   D63       -0.00732   0.00047   0.00615   0.00787   0.01403   0.00671
   D64        3.13279   0.00017   0.00439   0.00458   0.00897  -3.14143
   D65       -0.00088   0.00004   0.00396   0.00467   0.00875   0.00787
   D66        3.07714  -0.00005   0.00585   0.00457   0.01044   3.08758
   D67       -3.13896   0.00024  -0.00722   0.01478   0.00756  -3.13140
   D68       -0.06094   0.00016  -0.00533   0.01468   0.00925  -0.05169
   D69        0.00712  -0.00047  -0.00394  -0.00528  -0.00914  -0.00202
   D70       -3.13534  -0.00019  -0.00071   0.00040  -0.00039  -3.13573
   D71       -3.13299  -0.00017  -0.00217  -0.00199  -0.00407  -3.13706
   D72        0.00773   0.00011   0.00105   0.00369   0.00468   0.01241
   D73       -0.00381   0.00026   0.00001   0.00040   0.00031  -0.00350
   D74       -3.07643   0.00030  -0.00164   0.00050  -0.00144  -3.07787
   D75        3.13868  -0.00003  -0.00328  -0.00546  -0.00871   3.12997
   D76        0.06606   0.00001  -0.00494  -0.00535  -0.01046   0.05560
   D77       -0.13188  -0.00032  -0.00134   0.03785   0.03661  -0.09527
   D78       -2.32772   0.00026   0.00496   0.03880   0.04384  -2.28388
   D79        1.86520  -0.00002   0.00359   0.04763   0.05121   1.91641
   D80        2.93025  -0.00038   0.00073   0.03777   0.03869   2.96894
   D81        0.73441   0.00020   0.00702   0.03872   0.04591   0.78033
   D82       -1.35585  -0.00008   0.00566   0.04755   0.05329  -1.30257
   D83       -1.06756   0.00003  -0.00010   0.00191   0.00181  -1.06575
   D84        3.08814  -0.00002   0.00000   0.00104   0.00106   3.08919
   D85        1.06147  -0.00006  -0.00017   0.00075   0.00058   1.06204
   D86        1.05858   0.00007  -0.00014   0.00239   0.00224   1.06082
   D87       -1.06891   0.00003  -0.00004   0.00152   0.00149  -1.06742
   D88       -3.09558  -0.00001  -0.00021   0.00122   0.00101  -3.09457
   D89        3.13817   0.00004  -0.00015   0.00211   0.00195   3.14013
   D90        1.01068   0.00000  -0.00005   0.00124   0.00120   1.01188
   D91       -1.01599  -0.00004  -0.00022   0.00095   0.00072  -1.01527
   D92        0.05739   0.00005   0.00185   0.00553   0.00741   0.06480
   D93       -3.07910  -0.00018  -0.00218  -0.00048  -0.00264  -3.08174
   D94        2.18618   0.00015   0.00149   0.00695   0.00844   2.19462
   D95       -0.95031  -0.00008  -0.00255   0.00094  -0.00161  -0.95192
   D96       -2.07288   0.00011   0.00184   0.00655   0.00841  -2.06447
   D97        1.07381  -0.00012  -0.00219   0.00054  -0.00164   1.07217
   D98        3.13993   0.00011   0.00139  -0.00029   0.00113   3.14106
   D99        0.01003   0.00008  -0.00331   0.00341   0.00013   0.01017
   D100      -0.00607   0.00031   0.00487   0.00490   0.00982   0.00375
   D101      -3.13597   0.00028   0.00017   0.00860   0.00882  -3.12715
   D102      -3.13875  -0.00018  -0.00183  -0.00188  -0.00375   3.14068
   D103      -0.00528   0.00003   0.00014   0.00195   0.00208  -0.00320
   D104       0.00675  -0.00036  -0.00493  -0.00650  -0.01146  -0.00471
   D105       3.14022  -0.00015  -0.00296  -0.00267  -0.00562   3.13460
   D106       0.00327  -0.00015  -0.00311  -0.00161  -0.00476  -0.00149
   D107       3.10993  -0.00003  -0.00110   0.00589   0.00493   3.11485
   D108       3.13398  -0.00013   0.00126  -0.00505  -0.00383   3.13015
   D109      -0.04255   0.00000   0.00327   0.00245   0.00585  -0.03670
   D110      -0.00500   0.00028   0.00319   0.00579   0.00900   0.00399
   D111       3.13424   0.00011   0.00143   0.00123   0.00273   3.13696
   D112      -3.13846   0.00007   0.00122   0.00196   0.00315  -3.13531
   D113       0.00078  -0.00009  -0.00055  -0.00260  -0.00312  -0.00234
   D114       0.00108  -0.00008  -0.00008  -0.00256  -0.00262  -0.00154
   D115      -3.09862  -0.00028  -0.00278  -0.01203  -0.01464  -3.11326
   D116      -3.13807   0.00010   0.00175   0.00216   0.00388  -3.13419
   D117       0.04541  -0.00010  -0.00095  -0.00731  -0.00814   0.03727
   D118      -1.16772   0.00011   0.00212   0.01313   0.01521  -1.15251
   D119       1.00599   0.00000  -0.00075   0.01617   0.01558   1.02157
   D120       3.01915  -0.00019   0.00038   0.01022   0.01062   3.02978
   D121       1.92759   0.00030   0.00502   0.02337   0.02831   1.95591
   D122      -2.18188   0.00020   0.00215   0.02640   0.02868  -2.15320
   D123      -0.16872   0.00000   0.00329   0.02045   0.02372  -0.14499
   D124      -1.43742   0.00113   0.01666   0.06333   0.08064  -1.35677
   D125       1.71897   0.00016  -0.00570   0.01403   0.00897   1.72794
   D126       2.83011   0.00084   0.01306   0.05814   0.07057   2.90068
   D127      -0.29669  -0.00014  -0.00929   0.00884  -0.00110  -0.29779
   D128       0.69883   0.00087   0.01474   0.05851   0.07327   0.77211
   D129      -2.42797  -0.00010  -0.00761   0.00922   0.00160  -2.42637
         Item               Value     Threshold  Converged?
 Maximum Force            0.001676     0.000450     NO 
 RMS     Force            0.000302     0.000300     NO 
 Maximum Displacement     0.177237     0.001800     NO 
 RMS     Displacement     0.038516     0.001200     NO 
 Predicted change in Energy=-2.325593D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384208   -2.648128    3.075850
      2          6           0       -3.227442   -3.192300    1.629297
      3          6           0       -1.969619   -2.705397    0.966894
      4          6           0       -1.749436   -1.703092    0.035427
      5          7           0       -0.689234   -3.171353    1.297586
      6          6           0        0.246169   -2.477291    0.587430
      7          7           0       -0.365759   -1.565392   -0.195388
      8          6           0       -2.046018    4.208494    2.700645
      9          6           0       -2.579564    3.925016    1.270615
     10          6           0       -1.576984    3.227242    0.392747
     11          6           0       -1.330171    1.882487    0.172028
     12          7           0       -0.608444    3.896354   -0.369650
     13          6           0        0.171664    2.985495   -1.020053
     14          7           0       -0.241336    1.737738   -0.715774
     15          6           0        5.226602    0.279537    2.435484
     16          6           0        5.706707   -0.005285    0.996430
     17          6           0        4.575056   -0.124023    0.011043
     18          6           0        3.205850    0.039251    0.144301
     19          7           0        4.763185   -0.449472   -1.341699
     20          6           0        3.555954   -0.482650   -1.976845
     21          7           0        2.576223   -0.187122   -1.099370
     22         30           0        0.542595   -0.076385   -1.261449
     23          1           0       -4.320992   -3.012726    3.509712
     24          1           0       -3.409304   -1.551756    3.086994
     25          1           0       -2.566484   -2.978565    3.728720
     26          1           0       -4.081919   -2.872058    1.023172
     27          1           0       -3.249186   -4.290221    1.642638
     28          1           0       -2.486742   -1.123407   -0.496520
     29          1           0       -0.492087   -3.921238    1.951898
     30          1           0        1.308517   -2.648895    0.654612
     31          1           0       -1.773110    3.277889    3.212557
     32          1           0       -2.820380    4.707305    3.292705
     33          1           0       -1.164574    4.860838    2.684043
     34          1           0       -3.475631    3.297740    1.338304
     35          1           0       -2.895853    4.865666    0.800221
     36          1           0       -1.851125    1.035763    0.585926
     37          1           0       -0.508427    4.904292   -0.431822
     38          1           0        0.993127    3.248034   -1.667595
     39          1           0        4.678678    1.227933    2.496651
     40          1           0        4.582914   -0.525222    2.811661
     41          1           0        6.088699    0.353877    3.105379
     42          1           0        6.295835   -0.933719    0.985072
     43          1           0        6.385809    0.796825    0.672954
     44          1           0        2.651553    0.306644    1.029111
     45          1           0        5.660899   -0.630099   -1.779431
     46          1           0        3.436245   -0.705995   -3.024829
     47          8           0       -0.025723   -0.245385   -3.236695
     48          1           0        0.296232   -0.870974   -3.913874
     49          1           0       -0.738640    0.319265   -3.596837
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553452   0.000000
     3  C    2.540086   1.502655   0.000000
     4  C    3.579070   2.634894   1.385903   0.000000
     5  N    3.270913   2.559878   1.402091   2.207456   0.000000
     6  C    4.404662   3.696308   2.259588   2.210550   1.364192
     7  N    4.580867   3.763713   2.285361   1.409539   2.216465
     8  C    6.996056   7.570687   7.128367   6.491393   7.633582
     9  C    6.863858   7.155739   6.665333   5.821546   7.343877
    10  C    6.707092   6.742670   5.973275   4.946272   6.522948
    11  C    5.760010   5.610413   4.699934   3.612591   5.217180
    12  N    7.899783   7.816902   6.871845   5.728851   7.262140
    13  C    7.820381   7.532472   6.396820   5.175665   6.634710
    14  N    6.594686   6.222658   5.055669   3.831185   5.324791
    15  C    9.117420   9.174664   7.927937   7.639123   6.942663
    16  C    9.692953   9.506661   8.137411   7.707149   7.143020
    17  C    8.894607   8.538855   7.099994   6.518685   6.217247
    18  C    7.697067   7.350877   5.915677   5.253806   5.177810
    19  N    9.525168   8.955448   7.466555   6.773645   6.641033
    20  C    8.853523   8.146221   6.643655   5.803954   5.997719
    21  N    7.682170   7.082319   5.592480   4.721997   5.031325
    22  Zn   6.391072   5.681419   4.264790   3.095395   4.200581
    23  H    1.094866   2.182672   3.476971   4.516491   4.255389
    24  H    1.096716   2.202122   2.810410   3.477086   3.636463
    25  H    1.097315   2.211363   2.838759   3.991843   3.077604
    26  H    2.179548   1.095479   2.119612   2.789731   3.416899
    27  H    2.183757   1.098217   2.146063   3.394939   2.815010
    28  H    3.986483   3.057459   2.216233   1.078250   3.262504
    29  H    3.353869   2.849138   2.152115   3.189664   1.014553
    30  H    5.280536   4.671213   3.293462   3.260217   2.162727
    31  H    6.142638   6.818001   6.393851   5.908035   6.814295
    32  H    7.380198   8.083093   7.815455   7.269798   8.402115
    33  H    7.839953   8.379794   7.800295   7.102281   8.164821
    34  H    6.195222   6.501300   6.200296   5.448445   7.043780
    35  H    7.866008   8.107290   7.629331   6.711763   8.349264
    36  H    4.703310   4.567209   3.762374   2.795481   4.422248
    37  H    8.809820   8.786129   7.873936   6.739136   8.260725
    38  H    8.742200   8.376193   7.152744   5.910633   7.268505
    39  H    8.964901   9.099313   7.874712   7.481255   7.043149
    40  H    8.249337   8.337443   7.147868   7.013808   6.090154
    41  H    9.937247  10.076938   8.880809   8.665569   7.850843
    42  H   10.050561   9.808619   8.453218   8.137576   7.341379
    43  H   10.634606  10.451905   9.064499   8.534532   8.135897
    44  H    7.024971   6.867708   5.516474   4.939144   4.830051
    45  H   10.462320   9.858342   8.371019   7.704420   7.500012
    46  H    9.354610   8.499842   7.011050   6.103331   6.463809
    47  O    7.543262   6.527878   5.244096   3.975283   5.437024
    48  H    8.096922   6.966461   5.685164   4.524838   5.781193
    49  H    7.767188   6.770355   5.611732   4.278432   6.011840
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.348636   0.000000
     8  C    7.376958   6.674431   0.000000
     9  C    7.031432   6.098744   1.552423   0.000000
    10  C    5.991952   4.978184   2.551321   1.504229   0.000000
    11  C    4.654575   3.599021   3.509508   2.634350   1.384919
    12  N    6.501516   5.469911   3.404520   2.564488   1.402508
    13  C    5.694874   4.656122   4.500826   3.701231   2.261021
    14  N    4.438747   3.346185   4.586222   3.767922   2.287225
    15  C    5.984991   6.449787   8.270309   8.693829   7.690938
    16  C    6.007959   6.381944   8.986936   9.175223   7.991609
    17  C    4.960782   5.150904   8.357229   8.316840   7.016002
    18  C    3.910123   3.930224   7.176322   7.059657   5.753305
    19  N    5.313852   5.372650   9.187079   8.937353   7.531552
    20  C    4.637756   4.441368   8.675703   8.223022   6.762049
    21  N    3.676863   3.372250   7.424733   7.007756   5.579733
    22  Zn   3.044761   2.044195   6.384300   5.671899   4.259452
    23  H    5.448428   5.609492   7.614204   7.495225   7.495482
    24  H    4.524038   4.476314   5.931972   5.829472   5.784046
    25  H    4.246173   4.715811   7.278849   7.328157   7.114765
    26  H    4.367843   4.123361   7.555992   6.965523   6.623715
    27  H    4.076479   4.372320   8.648418   8.250874   7.801970
    28  H    3.236781   2.187373   6.232597   5.349576   4.532836
    29  H    2.119381   3.190110   8.310707   8.147724   7.396534
    30  H    1.078214   2.167875   7.903350   7.662437   6.551617
    31  H    6.640095   6.087043   1.096612   2.200064   2.827076
    32  H    8.266840   7.585426   1.094982   2.181471   3.485165
    33  H    7.761064   7.087006   1.096709   2.208107   2.844074
    34  H    6.911338   5.972736   2.174682   1.095899   2.122242
    35  H    7.989781   6.982201   2.183050   1.098240   2.142402
    36  H    4.091478   3.095605   3.817884   3.057320   2.216992
    37  H    7.489730   6.475575   3.558184   2.854274   2.152725
    38  H    6.198583   5.213736   5.407439   4.674986   3.294072
    39  H    6.084484   6.363653   7.358457   7.839610   6.896155
    40  H    5.250251   5.883338   8.146356   8.572078   7.607659
    41  H    6.963530   7.499246   9.010854   9.552914   8.624228
    42  H    6.256132   6.794801   9.948469  10.122329   8.924445
    43  H    6.958616   7.205398   9.319159   9.514236   8.330158
    44  H    3.705570   3.756073   6.331321   6.365180   5.178357
    45  H    6.191402   6.301156  10.142959   9.897327   8.484361
    46  H    5.134442   4.816589   9.326760   8.722789   7.230674
    47  O    4.436132   3.332805   7.692244   6.650577   5.257223
    48  H    4.779592   3.840259   8.662504   7.625657   6.233080
    49  H    5.128223   3.906511   7.516224   6.331077   5.007588
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.206800   0.000000
    13  C    2.212056   1.364279   0.000000
    14  N    1.412341   2.216798   1.349093   0.000000
    15  C    7.119266   7.416058   6.694427   6.477278   0.000000
    16  C    7.332187   7.547854   6.606638   6.430317   1.543535
    17  C    6.238887   6.570924   5.488363   5.214600   2.542693
    18  C    4.896302   5.448874   4.386612   3.937979   3.064424
    19  N    6.697640   6.977498   5.743215   5.497353   3.874703
    20  C    5.838299   6.253076   4.939322   4.576006   4.779188
    21  N    4.599961   5.229663   3.981670   3.433783   4.442687
    22  Zn   3.065826   4.231176   3.093699   2.050208   5.977785
    23  H    6.636886   8.750305   8.756791   7.554153  10.156255
    24  H    4.961235   7.033854   7.090686   5.942882   8.851948
    25  H    6.148850   8.239846   8.100514   6.885010   8.545167
    26  H    5.558980   7.734105   7.521879   6.246938   9.928532
    27  H    6.629301   8.834185   8.469249   7.137616   9.661794
    28  H    3.289379   5.361166   4.921818   3.643635   8.370220
    29  H    6.128094   8.155848   7.548246   6.261258   7.112227
    30  H    5.265832   6.896676   5.986927   4.850005   5.205632
    31  H    3.374635   3.817218   4.667186   4.488896   7.654406
    32  H    4.465305   4.354669   5.524205   5.615844   9.224635
    33  H    3.899771   3.250315   4.361510   4.707959   7.867480
    34  H    2.822436   3.390605   4.354550   4.136848   9.275895
    35  H    3.427149   2.745980   4.032134   4.373630   9.470003
    36  H    1.076868   3.261956   3.236093   2.186004   7.354384
    37  H    3.189233   1.014795   2.119038   3.190460   7.905717
    38  H    3.262920   2.161021   1.078443   2.170451   6.600723
    39  H    6.476000   6.579499   5.980753   5.897975   1.097004
    40  H    6.908639   7.524711   6.816619   6.390397   1.097032
    41  H    8.122858   8.335268   7.678275   7.522342   1.094302
    42  H    8.169946   8.534280   7.542296   7.263894   2.172313
    43  H    7.808069   7.720990   6.802364   6.836149   2.172063
    44  H    4.367149   5.046794   4.186307   3.668986   2.934195
    45  H    7.680907   7.860084   6.616712   6.447821   4.333770
    46  H    6.295939   6.677657   5.320124   4.982786   5.830238
    47  O    4.224785   5.070849   3.923142   3.214701   7.748295
    48  H    5.188576   6.008941   4.823077   4.161994   8.120750
    49  H    4.122853   4.819466   3.818017   3.249600   8.483784
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505231   0.000000
    18  C    2.642422   1.385331   0.000000
    19  N    2.560153   1.404002   2.207338   0.000000
    20  C    3.700537   2.262494   2.212287   1.364520   0.000000
    21  N    3.771654   2.287429   1.412230   2.215931   1.348025
    22  Zn   5.636588   4.228741   3.013708   4.237808   3.123648
    23  H   10.766431   9.986238   8.791695  10.612668   9.927228
    24  H    9.479646   8.674671   7.412895   9.360445   8.677573
    25  H    9.206057   8.542314   7.434723   9.264421   8.733115
    26  H   10.199819   9.138891   7.896817   9.470871   8.546723
    27  H    9.949185   9.013216   7.915607   9.373137   8.596987
    28  H    8.403078   7.150202   5.845343   7.330072   6.254287
    29  H    7.394096   6.622816   5.712059   7.107659   6.606477
    30  H    5.142916   4.178449   3.329627   4.556034   4.082665
    31  H    8.463930   7.881745   6.685283   8.795318   8.334894
    32  H   10.009625   9.423562   8.247340  10.275237   9.765317
    33  H    8.587298   8.058357   6.985599   8.918762   8.518223
    34  H    9.764333   8.847805   7.528983   9.439391   8.644348
    35  H    9.887806   9.018553   7.807388   9.565531   8.828499
    36  H    7.640230   6.555257   5.173109   7.047748   6.173319
    37  H    8.048089   7.163929   6.147877   7.568392   6.922819
    38  H    6.316561   5.197962   4.298302   5.290661   4.536708
    39  H    2.197347   2.831390   3.019228   4.189721   4.919224
    40  H    2.197341   2.829219   3.054462   4.157960   4.897575
    41  H    2.173151   3.477703   4.144610   4.709445   5.739649
    42  H    1.099632   2.136684   3.346875   2.827963   4.059970
    43  H    1.099634   2.136566   3.311424   2.871410   4.082471
    44  H    3.071211   2.218514   1.077791   3.263655   3.236772
    45  H    2.845680   2.154290   3.189991   1.014951   2.119317
    46  H    4.670815   3.294253   3.263719   2.158587   1.078186
    47  O    7.130059   5.632912   4.685640   5.154250   3.804199
    48  H    7.357564   5.854165   5.075744   5.171790   3.811649
    49  H    7.921233   6.438064   5.443668   5.995554   4.659504
                   21         22         23         24         25
    21  N    0.000000
    22  Zn   2.043080   0.000000
    23  H    8.763517   7.418932   0.000000
    24  H    7.430640   6.058315   1.773217   0.000000
    25  H    7.586174   6.556737   1.768454   1.777060   0.000000
    26  H    7.486315   5.866976   2.501964   2.540663   3.102882
    27  H    7.634750   6.369280   2.503343   3.100160   2.557002
    28  H    5.183983   3.295187   4.794152   3.725074   4.615260
    29  H    5.715626   5.116547   4.232338   3.925945   2.889437
    30  H    3.277782   3.297838   6.322606   5.420151   4.957263
    31  H    7.036740   6.052303   6.793514   5.100820   6.327644
    32  H    8.507001   7.411721   7.867516   6.290071   7.702414
    33  H    7.334144   6.546564   8.522776   6.806067   8.031995
    34  H    7.396719   5.855730   6.726933   5.155573   6.777363
    35  H    7.686530   6.363748   8.452303   6.832004   8.379532
    36  H    4.892553   3.221732   5.571269   3.921546   5.148177
    37  H    5.990257   5.157526   9.630707   7.904285   9.147959
    38  H    3.824836   3.379305   9.707805   8.063840   8.975611
    39  H    4.399325   5.738619  10.000177   8.572668   8.467880
    40  H    4.408773   5.754638   9.271164   8.062576   7.614052
    41  H    5.505459   7.072029  10.948021   9.687303   9.295478
    42  H    4.328720   6.235515  11.109144   9.949360   9.499984
    43  H    4.315348   6.216717  11.713046  10.357976  10.185029
    44  H    2.186301   3.137050   8.110978   6.665022   6.731151
    45  H    3.189661   5.174161  11.545132  10.334415  10.175699
    46  H    2.171695   3.446611  10.401728   9.215814   9.317067
    47  O    3.367741   2.062315   8.462949   7.290011   7.902072
    48  H    3.686115   2.779824   9.000860   7.950259   8.428898
    49  H    4.181158   2.692979   8.627772   7.436852   8.238961
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.757376   0.000000
    28  H    2.812798   3.896925   0.000000
    29  H    3.853596   2.798818   4.219153   0.000000
    30  H    5.407628   4.943967   4.249261   2.558121   0.000000
    31  H    6.924294   7.868909   5.799821   7.420088   7.153060
    32  H    8.011804   9.157624   6.961806   9.037171   8.838609
    33  H    8.430129   9.443093   6.904730   8.838163   8.162773
    34  H    6.207519   7.597437   4.887844   7.835284   7.662766
    35  H    7.831273   9.201347   6.141491   9.182273   8.612001
    36  H    4.520917   5.606900   2.497542   5.318338   4.854355
    37  H    8.680926   9.816019   6.344374   9.141792   7.844250
    38  H    8.393560   9.261758   5.708801   8.167316   6.345541
    39  H    9.784126   9.696927   8.113638   7.317618   5.457187
    40  H    9.153451   8.768330   7.828278   6.166665   4.459206
    41  H   10.871234  10.531066   9.417762   7.931827   6.154108
    42  H   10.557290  10.139325   8.908690   7.479031   5.284351
    43  H   11.097598  10.938530   9.152985   8.438084   6.136140
    44  H    7.446061   7.505085   5.547493   5.348737   3.267905
    45  H   10.382845  10.222361   8.262764   7.912878   5.379900
    46  H    8.809139   8.906565   6.453554   7.108965   4.673368
    47  O    6.441941   7.110506   3.786304   6.375804   4.764381
    48  H    6.895431   7.425366   4.414405   6.658291   5.005676
    49  H    6.535024   7.416354   3.840460   6.987926   5.574553
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.773818   0.000000
    33  H    1.776337   1.770801   0.000000
    34  H    2.532153   2.497181   3.097624   0.000000
    35  H    3.098541   2.498650   2.558542   1.756152   0.000000
    36  H    3.454331   4.663296   4.416406   2.884724   3.975618
    37  H    4.186420   4.388169   3.184499   3.810336   2.686862
    38  H    5.609709   6.424708   5.117964   5.385880   4.881702
    39  H    6.807379   8.305155   6.883074   8.492269   8.572310
    40  H    7.417776   9.078519   7.877788   9.040242   9.436076
    41  H    8.388645   9.917616   8.549865  10.161954  10.314658
    42  H    9.370549  10.965933   9.597973  10.654181  10.869875
    43  H    8.897934  10.339675   8.807325  10.195356  10.135134
    44  H    5.759633   7.377786   6.167845   6.825294   7.184065
    45  H    9.770199  11.231497   9.831585  10.422302  10.491713
    46  H    9.050618  10.409630   9.205888   9.101695   9.261203
    47  O    7.553784   8.658654   7.900989   6.736928   7.117385
    48  H    8.501838   9.631471   8.861158   7.693536   8.082149
    49  H    7.496095   8.429373   7.762523   6.381070   6.682624
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.219498   0.000000
    38  H    4.249973   2.554406   0.000000
    39  H    6.806329   6.999830   5.916505   0.000000
    40  H    6.984799   8.119209   6.869335   1.783803   0.000000
    41  H    8.357836   8.760145   7.557928   1.767112   1.768184
    42  H    8.391133   9.076780   7.255509   3.093996   2.537202
    43  H    8.240858   8.100760   6.369271   2.534960   3.093914
    44  H    4.582808   5.766989   4.321386   2.666774   2.756744
    45  H    8.049876   8.396792   6.069639   4.764653   4.717115
    46  H    6.635325   7.332083   4.842030   5.980841   5.950810
    47  O    4.425591   5.883833   3.962841   7.561303   7.609234
    48  H    5.338069   6.791602   4.743170   8.044009   7.982982
    49  H    4.387083   5.576092   3.911353   8.203878   8.372630
                   41         42         43         44         45
    41  H    0.000000
    42  H    2.489280   0.000000
    43  H    2.490214   1.760765   0.000000
    44  H    4.015856   3.849835   3.783094   0.000000
    45  H    5.001259   2.852684   2.928447   4.221559   0.000000
    46  H    6.763010   4.930357   4.963064   4.251542   2.550659
    47  O    8.829903   7.632772   7.581511   5.066522   5.882966
    48  H    9.182748   7.745892   7.804069   5.600663   5.778713
    49  H    9.567312   8.488091   8.319673   5.735239   6.719996
                   46         47         48         49
    46  H    0.000000
    47  O    3.498896   0.000000
    48  H    3.267614   0.976519   0.000000
    49  H    4.336820   0.978152   1.608769   0.000000
 Stoichiometry    C15H26N6OZn(2+)
 Framework group  C1[X(C15H26N6OZn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.318335   -3.099816    1.810270
      2          6           0       -3.812632   -3.511802    0.400396
      3          6           0       -2.456675   -2.943881    0.089241
      4          6           0       -2.068536   -1.859578   -0.681708
      5          7           0       -1.268863   -3.411619    0.669054
      6          6           0       -0.223712   -2.639570    0.253582
      7          7           0       -0.675355   -1.674811   -0.573509
      8          6           0       -3.201809    3.788421    2.310612
      9          6           0       -3.381557    3.620965    0.777750
     10          6           0       -2.177606    3.022856    0.102862
     11          6           0       -1.833808    1.707791   -0.162483
     12          7           0       -1.087260    3.775294   -0.357584
     13          6           0       -0.143416    2.940610   -0.880764
     14          7           0       -0.565546    1.663045   -0.782336
     15          6           0        4.087232    0.042547    3.422515
     16          6           0        4.895428   -0.105398    2.115828
     17          6           0        4.025515   -0.159619    0.888624
     18          6           0        2.656886   -0.035788    0.713517
     19          7           0        4.531562   -0.361375   -0.405375
     20          6           0        3.504442   -0.362597   -1.303673
     21          7           0        2.338700   -0.164619   -0.656356
     22         30           0        0.393695   -0.080355   -1.276059
     23          1           0       -5.314489   -3.519529    1.984196
     24          1           0       -4.388627   -2.009359    1.903804
     25          1           0       -3.659724   -3.469998    2.606069
     26          1           0       -4.517305   -3.156601   -0.359435
     27          1           0       -3.793449   -4.606876    0.319612
     28          1           0       -2.686519   -1.250174   -1.321509
     29          1           0       -1.197547   -4.211956    1.288484
     30          1           0        0.800847   -2.795350    0.551170
     31          1           0       -3.017012    2.822085    2.794971
     32          1           0       -4.110401    4.217959    2.745287
     33          1           0       -2.366537    4.457021    2.551582
     34          1           0       -4.243758    2.972561    0.584937
     35          1           0       -3.618463    4.592805    0.324391
     36          1           0       -2.401916    0.817885    0.049567
     37          1           0       -1.015564    4.786582   -0.313255
     38          1           0        0.793620    3.275137   -1.296810
     39          1           0        3.502842    0.970894    3.431363
     40          1           0        3.406751   -0.804684    3.572930
     41          1           0        4.769097    0.074888    4.277799
     42          1           0        5.507678   -1.017418    2.166430
     43          1           0        5.598370    0.735272    2.024498
     44          1           0        1.904326    0.141945    1.464316
     45          1           0        5.512154   -0.485113   -0.636146
     46          1           0        3.637179   -0.495486   -2.365373
     47          8           0        0.300638   -0.086664   -3.336264
     48          1           0        0.793774   -0.643951   -3.968590
     49          1           0       -0.332430    0.493180   -3.805079
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2004941      0.1505729      0.1182928
 Standard basis: LANL2DZ (5D, 7F)
 There are   270 symmetry adapted cartesian basis functions of A   symmetry.
 There are   268 symmetry adapted basis functions of A   symmetry.
   268 basis functions,   693 primitive gaussians,   270 cartesian basis functions
    88 alpha electrons       88 beta electrons
       nuclear repulsion energy      2015.7080738034 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12810 LenP2D=   49874.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   268 RedAO= T EigKep=  1.59D-03  NBF=   268
 NBsUse=   268 1.00D-06 EigRej= -1.00D+00 NBFU=   268
 Initial guess from the checkpoint file:  "crystal_high_re_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999988   -0.004655   -0.000948   -0.001011 Ang=  -0.56 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1056.08931633     A.U. after   10 cycles
            NFock= 10  Conv=0.57D-08     -V/T= 1.9603
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12810 LenP2D=   49874.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000214770   -0.000213332   -0.000334977
      3        6          -0.000687957    0.001766620    0.000478864
      4        6           0.000141611   -0.001965058   -0.001104347
      5        7           0.000315533   -0.000603068   -0.000548544
      6        6           0.000092138   -0.000211059    0.000472997
      7        7           0.000454239    0.001310871    0.000851854
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000319003   -0.000176633   -0.000358969
     10        6           0.000257279   -0.000393293    0.001168831
     11        6          -0.000087415    0.000703771   -0.001992496
     12        7           0.000047529   -0.000083023   -0.000276457
     13        6           0.000715127    0.000422857   -0.000261625
     14        7          -0.000747177   -0.001320583    0.001102716
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000041561   -0.000010865    0.000158413
     17        6           0.000026921    0.000461463   -0.000056447
     18        6           0.000281232   -0.000533832    0.000034303
     19        7          -0.000384481   -0.000265676   -0.000044154
     20        6           0.000607086    0.000622708   -0.000351805
     21        7          -0.000637578   -0.000210010    0.000903313
     22       30           0.000854537   -0.000005491    0.002275453
     23        1          -0.000100652   -0.000046345    0.000061730
     24        1          -0.000053058   -0.000216125   -0.000061980
     25        1           0.000028257   -0.000094545   -0.000024403
     26        1          -0.000087292   -0.000200520    0.000109439
     27        1           0.000068614   -0.000042984   -0.000059095
     28        1           0.000142916    0.000437242    0.000306598
     29        1          -0.000060734    0.000009205    0.000036483
     30        1           0.000049292    0.000037575   -0.000174792
     31        1          -0.000094453    0.000167239   -0.000111030
     32        1          -0.000029026    0.000090287    0.000078032
     33        1           0.000046623    0.000162776   -0.000028517
     34        1          -0.000076995    0.000150150   -0.000023629
     35        1           0.000051212   -0.000004072    0.000039033
     36        1           0.000056182   -0.000073681    0.000338776
     37        1          -0.000105099    0.000017371   -0.000027756
     38        1          -0.000062876   -0.000179288   -0.000190309
     39        1           0.000032822   -0.000000670    0.000031124
     40        1           0.000019473   -0.000001199    0.000021695
     41        1           0.000011377    0.000014400    0.000049843
     42        1           0.000017403    0.000005575   -0.000051670
     43        1           0.000021381    0.000013612    0.000002651
     44        1           0.000017629    0.000105909    0.000051718
     45        1           0.000015427   -0.000112388    0.000039244
     46        1          -0.000133771   -0.000034760   -0.000002568
     47        8          -0.000872276    0.002069415   -0.002740663
     48        1          -0.000785393   -0.001311127    0.000451111
     49        1           0.000482360   -0.000223010   -0.000498742
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002740663 RMS     0.000576760

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002950594 RMS     0.000284049
 Search for a local minimum.
 Step number   9 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    8    9
 DE= -2.44D-04 DEPred=-2.33D-04 R= 1.05D+00
 TightC=F SS=  1.41D+00  RLast= 2.37D-01 DXNew= 3.0333D+00 7.1068D-01
 Trust test= 1.05D+00 RLast= 2.37D-01 DXMaxT set to 1.80D+00
 ITU=  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00168   0.00230   0.00230   0.00230   0.00585
     Eigenvalues ---    0.00719   0.00755   0.00983   0.01145   0.01381
     Eigenvalues ---    0.01411   0.01445   0.01568   0.01652   0.01715
     Eigenvalues ---    0.01847   0.01866   0.01869   0.01918   0.01944
     Eigenvalues ---    0.01987   0.02069   0.02094   0.02126   0.02269
     Eigenvalues ---    0.02282   0.02290   0.02553   0.02948   0.03936
     Eigenvalues ---    0.04025   0.04156   0.04534   0.04638   0.05266
     Eigenvalues ---    0.05309   0.05319   0.05347   0.05357   0.05365
     Eigenvalues ---    0.05549   0.05557   0.05575   0.06683   0.08174
     Eigenvalues ---    0.08851   0.09323   0.09404   0.09458   0.09508
     Eigenvalues ---    0.11392   0.11651   0.12248   0.12851   0.12926
     Eigenvalues ---    0.12999   0.13789   0.15961   0.15989   0.15998
     Eigenvalues ---    0.15998   0.15999   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16001   0.16003   0.16013   0.16037   0.16092
     Eigenvalues ---    0.16276   0.16646   0.19298   0.20548   0.22030
     Eigenvalues ---    0.22405   0.22752   0.22780   0.23007   0.23369
     Eigenvalues ---    0.23570   0.23892   0.24665   0.24842   0.24880
     Eigenvalues ---    0.25140   0.27391   0.27420   0.28017   0.31815
     Eigenvalues ---    0.31971   0.32215   0.33709   0.33718   0.33764
     Eigenvalues ---    0.33784   0.33843   0.33904   0.34021   0.34023
     Eigenvalues ---    0.34090   0.34102   0.34125   0.34206   0.34238
     Eigenvalues ---    0.34257   0.34401   0.35739   0.36049   0.36195
     Eigenvalues ---    0.36318   0.36341   0.36359   0.39287   0.39609
     Eigenvalues ---    0.40266   0.42736   0.42883   0.43033   0.45334
     Eigenvalues ---    0.45418   0.45520   0.45549   0.45577   0.45615
     Eigenvalues ---    0.48750   0.49434   0.49645   0.50132   0.53322
     Eigenvalues ---    0.54332   0.54979   0.553211000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     9    8    7    6    5
 RFO step:  Lambda=-7.09127063D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.38890   -0.10737   -1.08077    0.88170   -0.08247
 Iteration  1 RMS(Cart)=  0.03415881 RMS(Int)=  0.00038433
 Iteration  2 RMS(Cart)=  0.00057391 RMS(Int)=  0.00012405
 New curvilinear step failed, DQL= 1.99D-06 SP=-6.65D-02.
 ITry= 1 IFail=1 DXMaxC= 1.55D-01 DCOld= 1.00D+10 DXMaxT= 1.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03311241 RMS(Int)=  0.00035850
 Iteration  2 RMS(Cart)=  0.00053173 RMS(Int)=  0.00012239
 New curvilinear step failed, DQL= 1.48D-06 SP=-8.52D-02.
 ITry= 2 IFail=1 DXMaxC= 1.46D-01 DCOld= 1.00D+10 DXMaxT= 1.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03217203 RMS(Int)=  0.00033614
 Iteration  2 RMS(Cart)=  0.00049568 RMS(Int)=  0.00012100
 New curvilinear step failed, DQL= 1.13D-06 SP=-1.03D-01.
 ITry= 3 IFail=1 DXMaxC= 1.37D-01 DCOld= 1.00D+10 DXMaxT= 1.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03134713 RMS(Int)=  0.00031726
 Iteration  2 RMS(Cart)=  0.00046591 RMS(Int)=  0.00011983
 New curvilinear step failed, DQL= 9.25D-07 SP=-1.17D-01.
 ITry= 4 IFail=1 DXMaxC= 1.28D-01 DCOld= 1.00D+10 DXMaxT= 1.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03064602 RMS(Int)=  0.00030187
 Iteration  2 RMS(Cart)=  0.00044275 RMS(Int)=  0.00011887
 New curvilinear step failed, DQL= 8.13D-07 SP=-1.23D-01.
 ITry= 5 IFail=1 DXMaxC= 1.20D-01 DCOld= 1.00D+10 DXMaxT= 1.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03006892 RMS(Int)=  0.00028984
 Iteration  2 RMS(Cart)=  0.00042708 RMS(Int)=  0.00011806
 New curvilinear step failed, DQL= 7.60D-07 SP=-1.24D-01.
 ITry= 6 IFail=1 DXMaxC= 1.20D-01 DCOld= 1.00D+10 DXMaxT= 1.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02963311 RMS(Int)=  0.00028117
 Iteration  2 RMS(Cart)=  0.00041783 RMS(Int)=  0.00011737
 New curvilinear step failed, DQL= 7.30D-07 SP=-1.22D-01.
 ITry= 7 IFail=1 DXMaxC= 1.21D-01 DCOld= 1.00D+10 DXMaxT= 1.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02934490 RMS(Int)=  0.00027574
 Iteration  2 RMS(Cart)=  0.00041463 RMS(Int)=  0.00011676
 New curvilinear step failed, DQL= 7.11D-07 SP=-1.20D-01.
 ITry= 8 IFail=1 DXMaxC= 1.21D-01 DCOld= 1.00D+10 DXMaxT= 1.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02920882 RMS(Int)=  0.00027344
 Iteration  2 RMS(Cart)=  0.00041700 RMS(Int)=  0.00011622
 New curvilinear step failed, DQL= 7.01D-07 SP=-1.14D-01.
 ITry= 9 IFail=1 DXMaxC= 1.22D-01 DCOld= 1.00D+10 DXMaxT= 1.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02922720 RMS(Int)=  0.00027411
 Iteration  2 RMS(Cart)=  0.00042438 RMS(Int)=  0.00011570
 New curvilinear step failed, DQL= 7.01D-07 SP=-1.09D-01.
 ITry=10 IFail=1 DXMaxC= 1.22D-01 DCOld= 1.00D+10 DXMaxT= 1.80D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00683176 RMS(Int)=  0.00951728 XScale=  5.00157869
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00683254 RMS(Int)=  0.00714085 XScale=  2.50141897
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00683582 RMS(Int)=  0.00476648 XScale=  1.66792438
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00684444 RMS(Int)=  0.00239518 XScale=  1.25097490
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00687053 RMS(Int)=  0.00017712 XScale=  1.00032471
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00020635 RMS(Int)=  0.00011933 XScale=  0.99965784
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00000154 RMS(Int)=  0.00011928 XScale=  0.99973410
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00000962 RMS(Int)=  0.00001208 XScale=  5.04291291
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39523  -0.00009   0.00000   0.00000  -0.00008  -6.39531
    Y1       -5.00424  -0.00047   0.00003   0.00000   0.00008  -5.00416
    Z1        5.81251  -0.00022   0.00000   0.00000   0.00000   5.81251
    X8       -3.86641  -0.00025   0.00000   0.00000  -0.00002  -3.86644
    Y8        7.95290   0.00052  -0.00003   0.00000  -0.00012   7.95278
    Z8        5.10348  -0.00026   0.00000   0.00000   0.00001   5.10349
   X15        9.87685   0.00004   0.00000   0.00000   0.00010   9.87695
   Y15        0.52825  -0.00002   0.00001   0.00000   0.00003   0.52828
   Z15        4.60240   0.00022   0.00000   0.00000  -0.00001   4.60239
    R1        2.93560   0.00022   0.00100  -0.00015   0.00081   2.93641
    R2        2.06900   0.00013   0.00064  -0.00018   0.00046   2.06945
    R3        2.07249  -0.00022  -0.00072   0.00019  -0.00053   2.07196
    R4        2.07363   0.00004  -0.00005  -0.00008  -0.00013   2.07349
    R5        2.83961  -0.00006  -0.00060   0.00031  -0.00035   2.83926
    R6        2.07015  -0.00005  -0.00047   0.00018  -0.00030   2.06986
    R7        2.07533   0.00004   0.00057  -0.00027   0.00030   2.07563
    R8        2.61898  -0.00044  -0.00014  -0.00066  -0.00070   2.61828
    R9        2.64957   0.00041   0.00054   0.00041   0.00085   2.65042
   R10        2.66364  -0.00007   0.00018   0.00047   0.00070   2.66434
   R11        2.03760  -0.00001   0.00030  -0.00035  -0.00006   2.03754
   R12        2.57795  -0.00013  -0.00097   0.00022  -0.00087   2.57708
   R13        1.91723   0.00000   0.00011  -0.00004   0.00007   1.91730
   R14        2.54855   0.00017   0.00036  -0.00017   0.00021   2.54876
   R15        2.03753   0.00003   0.00023  -0.00011   0.00012   2.03765
   R16        3.86297  -0.00047  -0.00760  -0.00044  -0.00803   3.85494
   R17        2.93365   0.00022   0.00057   0.00091   0.00151   2.93516
   R18        2.07230  -0.00022  -0.00091   0.00029  -0.00062   2.07168
   R19        2.06922   0.00010   0.00058  -0.00028   0.00030   2.06952
   R20        2.07248   0.00013   0.00023  -0.00004   0.00020   2.07268
   R21        2.84258  -0.00003  -0.00088   0.00111   0.00026   2.84284
   R22        2.07095  -0.00002  -0.00029   0.00018  -0.00011   2.07084
   R23        2.07537  -0.00003   0.00015  -0.00029  -0.00014   2.07524
   R24        2.61712  -0.00041  -0.00008  -0.00084  -0.00076   2.61635
   R25        2.65036   0.00038   0.00130  -0.00025   0.00100   2.65135
   R26        2.66894  -0.00083  -0.00242   0.00017  -0.00219   2.66675
   R27        2.03499   0.00016   0.00168  -0.00055   0.00114   2.03612
   R28        2.57811   0.00012  -0.00023   0.00019  -0.00012   2.57800
   R29        1.91768   0.00001   0.00022  -0.00022   0.00000   1.91768
   R30        2.54942   0.00032   0.00108  -0.00030   0.00078   2.55020
   R31        2.03796   0.00002   0.00023  -0.00002   0.00021   2.03817
   R32        3.87433  -0.00096  -0.01381  -0.00279  -0.01652   3.85781
   R33        2.91686  -0.00011  -0.00065  -0.00010  -0.00070   2.91616
   R34        2.07304  -0.00002  -0.00014   0.00008  -0.00006   2.07297
   R35        2.07309   0.00000  -0.00004  -0.00004  -0.00009   2.07300
   R36        2.06793   0.00004   0.00026   0.00001   0.00027   2.06820
   R37        2.84447   0.00002   0.00000  -0.00040  -0.00049   2.84398
   R38        2.07800   0.00001   0.00018  -0.00004   0.00014   2.07815
   R39        2.07801   0.00002   0.00001   0.00008   0.00008   2.07809
   R40        2.61790  -0.00004   0.00049  -0.00097  -0.00067   2.61723
   R41        2.65318   0.00002  -0.00068   0.00059  -0.00003   2.65314
   R42        2.66873   0.00014   0.00056  -0.00042  -0.00001   2.66872
   R43        2.03673   0.00006   0.00039  -0.00003   0.00037   2.03710
   R44        2.57857  -0.00029  -0.00068  -0.00029  -0.00088   2.57769
   R45        1.91798   0.00002   0.00014  -0.00008   0.00006   1.91804
   R46        2.54740   0.00027   0.00078   0.00029   0.00108   2.54848
   R47        2.03748   0.00002   0.00009   0.00004   0.00013   2.03761
   R48        3.86086  -0.00014  -0.00319   0.00063  -0.00269   3.85817
   R49        3.89721   0.00295   0.00266   0.01282   0.01548   3.91269
   R50        1.84535   0.00027   0.00005   0.00083   0.00089   1.84624
   R51        1.84844  -0.00030  -0.00061   0.00019  -0.00042   1.84802
    A1        1.91632   0.00003   0.00007  -0.00005   0.00001   1.91634
    A2        1.94117  -0.00005   0.00018  -0.00061  -0.00043   1.94073
    A3        1.95340  -0.00010  -0.00049  -0.00055  -0.00104   1.95236
    A4        1.88525   0.00001  -0.00058   0.00022  -0.00036   1.88489
    A5        1.87712   0.00002   0.00053   0.00018   0.00071   1.87784
    A6        1.88814   0.00010   0.00030   0.00087   0.00117   1.88932
    A7        1.96216  -0.00009  -0.00071  -0.00040  -0.00121   1.96096
    A8        1.91145  -0.00006   0.00016   0.00029   0.00052   1.91197
    A9        1.91441   0.00011  -0.00001  -0.00063  -0.00067   1.91375
   A10        1.89050   0.00021   0.00255   0.00209   0.00467   1.89517
   A11        1.92396  -0.00010  -0.00096  -0.00115  -0.00208   1.92189
   A12        1.85827  -0.00006  -0.00101  -0.00015  -0.00117   1.85710
   A13        2.29643   0.00073   0.00301   0.00301   0.00626   2.30268
   A14        2.15646  -0.00059  -0.00386  -0.00079  -0.00485   2.15161
   A15        1.82738  -0.00012   0.00092  -0.00175  -0.00080   1.82659
   A16        1.91417   0.00019  -0.00121   0.00146   0.00022   1.91440
   A17        2.22907   0.00008   0.00210  -0.00006   0.00218   2.23125
   A18        2.13880  -0.00025  -0.00076  -0.00096  -0.00157   2.13722
   A19        1.91166   0.00006  -0.00042   0.00153   0.00110   1.91277
   A20        2.18364  -0.00009   0.00068  -0.00154  -0.00084   2.18280
   A21        2.18773   0.00003  -0.00028   0.00002  -0.00024   2.18748
   A22        1.91246  -0.00014  -0.00002  -0.00085  -0.00078   1.91168
   A23        2.16782   0.00022   0.00055   0.00153   0.00202   2.16984
   A24        2.20290  -0.00009  -0.00054  -0.00068  -0.00127   2.20163
   A25        1.85908   0.00001   0.00068  -0.00040   0.00022   1.85930
   A26        2.20528   0.00002  -0.00190   0.00152  -0.00005   2.20523
   A27        2.20633   0.00002   0.00226   0.00108   0.00289   2.20922
   A28        1.93969  -0.00002   0.00020  -0.00013   0.00007   1.93976
   A29        1.91581   0.00007  -0.00009   0.00037   0.00028   1.91608
   A30        1.95077  -0.00005  -0.00090  -0.00003  -0.00093   1.94985
   A31        1.88617  -0.00001  -0.00002  -0.00010  -0.00012   1.88605
   A32        1.88791   0.00007   0.00049   0.00051   0.00100   1.88891
   A33        1.88137  -0.00005   0.00035  -0.00064  -0.00029   1.88107
   A34        1.97493  -0.00038  -0.00255  -0.00087  -0.00339   1.97154
   A35        1.90566   0.00005   0.00032  -0.00002   0.00035   1.90601
   A36        1.91466   0.00013   0.00077  -0.00053   0.00017   1.91483
   A37        1.89178   0.00020   0.00197   0.00140   0.00336   1.89514
   A38        1.91697   0.00010  -0.00032   0.00043   0.00010   1.91706
   A39        1.85587  -0.00008  -0.00001  -0.00036  -0.00037   1.85550
   A40        2.29457  -0.00002   0.00059   0.00145   0.00227   2.29684
   A41        2.16061   0.00019  -0.00191   0.00149  -0.00064   2.15997
   A42        1.82714  -0.00016   0.00137  -0.00294  -0.00159   1.82555
   A43        1.91462   0.00033  -0.00062   0.00173   0.00113   1.91576
   A44        2.23446  -0.00026  -0.00053  -0.00138  -0.00169   2.23278
   A45        2.13409  -0.00007   0.00044  -0.00035   0.00032   2.13441
   A46        1.91294   0.00000  -0.00195   0.00343   0.00151   1.91445
   A47        2.18368  -0.00006   0.00102  -0.00239  -0.00137   2.18230
   A48        2.18655   0.00006   0.00092  -0.00105  -0.00014   2.18641
   A49        1.91232  -0.00036   0.00053  -0.00265  -0.00203   1.91029
   A50        2.16431   0.00038   0.00103   0.00214   0.00314   2.16745
   A51        2.20653  -0.00002  -0.00160   0.00049  -0.00113   2.20540
   A52        1.85771   0.00020   0.00063   0.00044   0.00101   1.85873
   A53        2.15649   0.00044   0.00301   0.00138   0.00490   2.16139
   A54        2.26699  -0.00063  -0.00362  -0.00185  -0.00585   2.26113
   A55        1.94644   0.00003   0.00071  -0.00013   0.00058   1.94702
   A56        1.94640   0.00001   0.00018   0.00008   0.00027   1.94667
   A57        1.91583   0.00003  -0.00026   0.00027   0.00001   1.91584
   A58        1.89865  -0.00001   0.00024  -0.00013   0.00012   1.89877
   A59        1.87614  -0.00004  -0.00047  -0.00017  -0.00064   1.87550
   A60        1.87776  -0.00003  -0.00046   0.00006  -0.00040   1.87736
   A61        1.97256   0.00000   0.00049  -0.00136  -0.00112   1.97143
   A62        1.90929   0.00006   0.00036   0.00111   0.00152   1.91081
   A63        1.90895  -0.00002  -0.00009  -0.00023  -0.00023   1.90872
   A64        1.90648  -0.00003  -0.00034   0.00052   0.00026   1.90674
   A65        1.90632   0.00001  -0.00021  -0.00021  -0.00035   1.90597
   A66        1.85664  -0.00001  -0.00025   0.00027  -0.00002   1.85662
   A67        2.30607   0.00002   0.00043  -0.00084  -0.00071   2.30537
   A68        2.15111  -0.00003  -0.00022   0.00064   0.00071   2.15182
   A69        1.82599   0.00001  -0.00021   0.00018  -0.00001   1.82598
   A70        1.91457  -0.00001   0.00048  -0.00038   0.00016   1.91474
   A71        2.23510  -0.00004  -0.00064  -0.00018  -0.00086   2.23425
   A72        2.13346   0.00005   0.00009   0.00053   0.00058   2.13403
   A73        1.91300   0.00009   0.00021   0.00025   0.00042   1.91342
   A74        2.18378  -0.00007  -0.00029  -0.00023  -0.00050   2.18328
   A75        2.18641  -0.00002   0.00008  -0.00003   0.00008   2.18648
   A76        1.91207   0.00002   0.00072  -0.00096  -0.00032   1.91175
   A77        2.16000   0.00012   0.00000   0.00128   0.00132   2.16132
   A78        2.21108  -0.00014  -0.00073  -0.00032  -0.00100   2.21007
   A79        1.85913  -0.00011  -0.00119   0.00091  -0.00024   1.85889
   A80        2.10012   0.00066   0.00188   0.00545   0.00686   2.10698
   A81        2.32358  -0.00055  -0.00076  -0.00601  -0.00635   2.31723
   A82        1.91327   0.00018   0.00239   0.00155   0.00455   1.91782
   A83        1.94062  -0.00038  -0.00835  -0.00145  -0.01016   1.93046
   A84        1.89373   0.00013   0.00122   0.00629   0.00764   1.90137
   A85        1.99045   0.00004  -0.00573   0.00375  -0.00191   1.98854
   A86        1.79472  -0.00040  -0.00103  -0.00360  -0.00479   1.78994
   A87        1.92393   0.00045   0.01212  -0.00644   0.00589   1.92981
   A88        2.24699  -0.00081   0.00051  -0.00246  -0.00225   2.24474
   A89        2.10155   0.00094   0.00118   0.00075   0.00164   2.10319
   A90        1.93348  -0.00016  -0.00349   0.00024  -0.00354   1.92994
    D1        3.12276   0.00010   0.00156   0.00432   0.00591   3.12866
    D2        1.02026  -0.00006  -0.00130   0.00173   0.00043   1.02069
    D3       -1.01319  -0.00001  -0.00017   0.00211   0.00192  -1.01127
    D4        1.03711   0.00011   0.00214   0.00446   0.00662   1.04373
    D5       -1.06539  -0.00005  -0.00073   0.00188   0.00115  -1.06424
    D6       -3.09884  -0.00001   0.00040   0.00225   0.00264  -3.09620
    D7       -1.07714   0.00008   0.00196   0.00416   0.00614  -1.07100
    D8        3.10355  -0.00008  -0.00090   0.00157   0.00067   3.10421
    D9        1.07009  -0.00004   0.00023   0.00195   0.00216   1.07225
   D10       -1.76788  -0.00009   0.00534   0.00933   0.01458  -1.75330
   D11        1.27859   0.00017   0.00829   0.01685   0.02505   1.30364
   D12        0.34665  -0.00008   0.00682   0.01086   0.01766   0.36432
   D13       -2.89006   0.00018   0.00978   0.01838   0.02813  -2.86193
   D14        2.37343  -0.00010   0.00654   0.01126   0.01779   2.39122
   D15       -0.86328   0.00017   0.00949   0.01878   0.02825  -0.83502
   D16        3.06117  -0.00016   0.00050   0.00123   0.00166   3.06283
   D17       -0.13141   0.00028   0.01515   0.01096   0.02605  -0.10536
   D18        0.00149  -0.00035  -0.00193  -0.00524  -0.00712  -0.00563
   D19        3.09210   0.00008   0.01273   0.00449   0.01726   3.10936
   D20       -3.07221   0.00005  -0.00049  -0.00350  -0.00407  -3.07628
   D21        0.08755  -0.00010  -0.00082  -0.00413  -0.00500   0.08255
   D22       -0.00413   0.00031   0.00186   0.00254   0.00438   0.00025
   D23       -3.12756   0.00016   0.00153   0.00190   0.00346  -3.12410
   D24        0.00166   0.00028   0.00132   0.00607   0.00734   0.00900
   D25       -2.97877   0.00003  -0.00586  -0.00808  -0.01382  -2.99259
   D26       -3.09210  -0.00014  -0.01243  -0.00308  -0.01560  -3.10770
   D27        0.21066  -0.00039  -0.01960  -0.01723  -0.03676   0.17390
   D28        0.00539  -0.00014  -0.00112   0.00120   0.00007   0.00546
   D29       -3.13386  -0.00005   0.00389   0.00174   0.00571  -3.12815
   D30        3.12876   0.00000  -0.00077   0.00182   0.00099   3.12976
   D31       -0.01048   0.00010   0.00424   0.00236   0.00664  -0.00385
   D32       -0.00428  -0.00008  -0.00012  -0.00438  -0.00445  -0.00873
   D33        2.97602   0.00017   0.00633   0.00983   0.01642   2.99244
   D34        3.13491  -0.00018  -0.00523  -0.00493  -0.01022   3.12469
   D35       -0.16797   0.00007   0.00121   0.00928   0.01065  -0.15732
   D36        0.79442   0.00014   0.04025  -0.01493   0.02528   0.81970
   D37        3.01139   0.00006   0.02875  -0.00995   0.01873   3.03012
   D38       -1.15314   0.00046   0.03934  -0.01473   0.02464  -1.12850
   D39       -2.15482  -0.00015   0.03210  -0.03170   0.00030  -2.15452
   D40        0.06215  -0.00024   0.02059  -0.02672  -0.00625   0.05590
   D41        2.18081   0.00017   0.03118  -0.03150  -0.00034   2.18047
   D42       -1.04708  -0.00003   0.00337   0.00019   0.00353  -1.04355
   D43        1.06140   0.00001   0.00442   0.00137   0.00581   1.06720
   D44        3.08877   0.00002   0.00502   0.00063   0.00566   3.09444
   D45       -3.13261  -0.00005   0.00332   0.00016   0.00345  -3.12915
   D46       -1.02413  -0.00001   0.00437   0.00134   0.00573  -1.01840
   D47        1.00325   0.00000   0.00497   0.00060   0.00559   1.00884
   D48        1.06401   0.00000   0.00352   0.00073   0.00423   1.06823
   D49       -3.11070   0.00004   0.00457   0.00192   0.00651  -3.10419
   D50       -1.08332   0.00005   0.00517   0.00118   0.00636  -1.07696
   D51        1.57438  -0.00002  -0.00277  -0.03083  -0.03353   1.54085
   D52       -1.51523  -0.00015  -0.00406  -0.03076  -0.03474  -1.54997
   D53       -0.54195   0.00002  -0.00292  -0.03122  -0.03412  -0.57607
   D54        2.65163  -0.00011  -0.00420  -0.03115  -0.03533   2.61630
   D55       -2.56276  -0.00005  -0.00384  -0.03181  -0.03562  -2.59838
   D56        0.63082  -0.00018  -0.00513  -0.03173  -0.03684   0.59399
   D57       -3.10579   0.00022   0.00467   0.00138   0.00604  -3.09975
   D58        0.03331  -0.00022  -0.01649   0.00167  -0.01482   0.01849
   D59       -0.00885   0.00034   0.00569   0.00139   0.00708  -0.00177
   D60        3.13025  -0.00011  -0.01546   0.00168  -0.01378   3.11647
   D61        3.10804  -0.00011  -0.00221   0.00001  -0.00223   3.10581
   D62       -0.04009  -0.00006  -0.00228  -0.00081  -0.00308  -0.04318
   D63        0.00671  -0.00021  -0.00322  -0.00001  -0.00327   0.00344
   D64       -3.14143  -0.00016  -0.00329  -0.00083  -0.00411   3.13765
   D65        0.00787  -0.00035  -0.00614  -0.00225  -0.00838  -0.00051
   D66        3.08758  -0.00032  -0.00514  -0.00277  -0.00775   3.07983
   D67       -3.13140   0.00006   0.01367  -0.00252   0.01109  -3.12031
   D68       -0.05169   0.00010   0.01468  -0.00304   0.01172  -0.03997
   D69       -0.00202  -0.00001  -0.00051  -0.00143  -0.00191  -0.00393
   D70       -3.13573   0.00002  -0.00040   0.00079   0.00046  -3.13527
   D71       -3.13706  -0.00006  -0.00044  -0.00060  -0.00105  -3.13811
   D72        0.01241  -0.00003  -0.00033   0.00162   0.00131   0.01373
   D73       -0.00350   0.00022   0.00400   0.00223   0.00619   0.00270
   D74       -3.07787   0.00013   0.00230   0.00263   0.00497  -3.07290
   D75        3.12997   0.00019   0.00385  -0.00006   0.00379   3.13376
   D76        0.05560   0.00010   0.00214   0.00034   0.00256   0.05816
   D77       -0.09527  -0.00028  -0.03325   0.01823  -0.01521  -0.11047
   D78       -2.28388   0.00004  -0.02032   0.01610  -0.00390  -2.28778
   D79        1.91641  -0.00026  -0.03124   0.02426  -0.00698   1.90943
   D80        2.96894  -0.00019  -0.03156   0.01771  -0.01403   2.95492
   D81        0.78033   0.00013  -0.01863   0.01558  -0.00272   0.77761
   D82       -1.30257  -0.00017  -0.02955   0.02374  -0.00580  -1.30836
   D83       -1.06575  -0.00001   0.00127  -0.00080   0.00047  -1.06528
   D84        3.08919  -0.00001   0.00112  -0.00134  -0.00020   3.08899
   D85        1.06204  -0.00001   0.00127  -0.00216  -0.00090   1.06114
   D86        1.06082   0.00001   0.00222  -0.00099   0.00122   1.06204
   D87       -1.06742   0.00001   0.00206  -0.00153   0.00056  -1.06687
   D88       -3.09457   0.00001   0.00221  -0.00235  -0.00015  -3.09472
   D89        3.14013   0.00000   0.00158  -0.00068   0.00089   3.14102
   D90        1.01188   0.00000   0.00143  -0.00122   0.00023   1.01211
   D91       -1.01527   0.00000   0.00158  -0.00204  -0.00048  -1.01575
   D92        0.06480  -0.00006   0.00055   0.00111   0.00167   0.06647
   D93       -3.08174   0.00000   0.00242  -0.00335  -0.00087  -3.08261
   D94        2.19462  -0.00001   0.00110   0.00198   0.00305   2.19767
   D95       -0.95192   0.00005   0.00298  -0.00248   0.00050  -0.95142
   D96       -2.06447  -0.00004   0.00048   0.00247   0.00297  -2.06150
   D97        1.07217   0.00003   0.00236  -0.00198   0.00043   1.07260
   D98        3.14106  -0.00009  -0.00033  -0.00327  -0.00354   3.13753
   D99        0.01017   0.00006   0.00582  -0.00052   0.00529   0.01546
   D100       0.00375  -0.00015  -0.00195   0.00058  -0.00134   0.00241
   D101      -3.12715   0.00000   0.00421   0.00333   0.00749  -3.11966
   D102       3.14068   0.00015   0.00052   0.00449   0.00497  -3.13753
   D103      -0.00320   0.00004   0.00034   0.00325   0.00357   0.00037
   D104      -0.00471   0.00020   0.00197   0.00108   0.00302  -0.00169
   D105       3.13460   0.00009   0.00179  -0.00017   0.00162   3.13622
   D106      -0.00149   0.00005   0.00125  -0.00203  -0.00080  -0.00228
   D107       3.11485   0.00014   0.00232   0.01027   0.01241   3.12727
   D108       3.13015  -0.00009  -0.00449  -0.00459  -0.00903   3.12112
   D109      -0.03670   0.00000  -0.00341   0.00771   0.00418  -0.03252
   D110       0.00399  -0.00018  -0.00127  -0.00242  -0.00367   0.00032
   D111       3.13696  -0.00010  -0.00104  -0.00249  -0.00352   3.13344
   D112      -3.13531  -0.00007  -0.00109  -0.00118  -0.00227  -3.13758
   D113      -0.00234   0.00002  -0.00086  -0.00124  -0.00212  -0.00446
   D114      -0.00154   0.00008   0.00003   0.00269   0.00272   0.00118
   D115      -3.11326  -0.00005  -0.00091  -0.01211  -0.01305  -3.12632
   D116      -3.13419  -0.00001  -0.00021   0.00275   0.00254  -3.13165
   D117       0.03727  -0.00014  -0.00115  -0.01205  -0.01322   0.02404
   D118      -1.15251   0.00010   0.01595   0.00632   0.02211  -1.13040
   D119       1.02157   0.00007   0.00830   0.01015   0.01857   1.04014
   D120       3.02978  -0.00011   0.01141   0.00366   0.01529   3.04506
   D121       1.95591   0.00024   0.01707   0.02267   0.03956   1.99547
   D122      -2.15320   0.00021   0.00942   0.02650   0.03602  -2.11718
   D123      -0.14499   0.00002   0.01253   0.02001   0.03274  -0.11226
   D124      -1.35677   0.00079   0.01733   0.05609   0.07359  -1.28319
   D125       1.72794   0.00022  -0.01145   0.02016   0.00884   1.73678
   D126       2.90068   0.00073   0.01439   0.05345   0.06757   2.96824
   D127      -0.29779   0.00015  -0.01439   0.01752   0.00282  -0.29498
   D128       0.77211   0.00068   0.01512   0.05432   0.06966   0.84177
   D129      -2.42637   0.00011  -0.01367   0.01839   0.00491  -2.42145
         Item               Value     Threshold  Converged?
 Maximum Force            0.002951     0.000450     NO 
 RMS     Force            0.000284     0.000300     YES
 Maximum Displacement     0.155034     0.001800     NO 
 RMS     Displacement     0.034242     0.001200     NO 
 Predicted change in Energy=-1.680545D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384250   -2.648085    3.075850
      2          6           0       -3.199767   -3.210139    1.638978
      3          6           0       -1.950336   -2.697203    0.980775
      4          6           0       -1.739966   -1.694767    0.047734
      5          7           0       -0.664430   -3.146681    1.314749
      6          6           0        0.264553   -2.439905    0.609612
      7          7           0       -0.356791   -1.534631   -0.173672
      8          6           0       -2.046030    4.208432    2.700648
      9          6           0       -2.570624    3.971693    1.257993
     10          6           0       -1.575654    3.261949    0.380826
     11          6           0       -1.340278    1.915436    0.160866
     12          7           0       -0.601839    3.920789   -0.384762
     13          6           0        0.172225    3.002926   -1.032404
     14          7           0       -0.249319    1.759452   -0.720561
     15          6           0        5.226657    0.279555    2.435480
     16          6           0        5.703339    0.026511    0.989760
     17          6           0        4.567601   -0.090965    0.009337
     18          6           0        3.197711    0.052634    0.154066
     19          7           0        4.750988   -0.389246   -1.350283
     20          6           0        3.541146   -0.422261   -1.979444
     21          7           0        2.562860   -0.157069   -1.089868
     22         30           0        0.530714   -0.049848   -1.254937
     23          1           0       -4.311212   -3.037165    3.510156
     24          1           0       -3.447036   -1.553474    3.068320
     25          1           0       -2.559555   -2.940413    3.737943
     26          1           0       -4.060036   -2.928770    1.022130
     27          1           0       -3.186624   -4.307979    1.670677
     28          1           0       -2.481071   -1.113850   -0.477487
     29          1           0       -0.460065   -3.894642    1.969104
     30          1           0        1.328842   -2.600059    0.675377
     31          1           0       -1.804577    3.259777    3.194198
     32          1           0       -2.813298    4.715069    3.295588
     33          1           0       -1.147396    4.837247    2.707656
     34          1           0       -3.487407    3.372960    1.301489
     35          1           0       -2.850295    4.931438    0.803408
     36          1           0       -1.861307    1.073834    0.586514
     37          1           0       -0.495672    4.927854   -0.450748
     38          1           0        0.996159    3.254853   -1.681208
     39          1           0        4.665269    1.218526    2.516237
     40          1           0        4.597288   -0.541031    2.801418
     41          1           0        6.091133    0.355454    3.102360
     42          1           0        6.306261   -0.892637    0.957958
     43          1           0        6.368307    0.844494    0.676688
     44          1           0        2.647055    0.303108    1.046305
     45          1           0        5.648185   -0.551822   -1.796154
     46          1           0        3.416775   -0.623955   -3.031340
     47          8           0       -0.048420   -0.222494   -3.235290
     48          1           0        0.233640   -0.882951   -3.897666
     49          1           0       -0.760326    0.343067   -3.595399
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553880   0.000000
     3  C    2.539264   1.502469   0.000000
     4  C    3.575189   2.638073   1.385532   0.000000
     5  N    3.278337   2.556772   1.402542   2.206844   0.000000
     6  C    4.409017   3.695182   2.260464   2.211116   1.363731
     7  N    4.578720   3.765042   2.285543   1.409907   2.215568
     8  C    6.995958   7.582444   7.117227   6.479150   7.610994
     9  C    6.912890   7.219396   6.703416   5.853502   7.369400
    10  C    6.742602   6.790333   6.000985   4.970612   6.540114
    11  C    5.787977   5.649251   4.724496   3.634022   5.235766
    12  N    7.928919   7.854610   6.890643   5.746029   7.269209
    13  C    7.839655   7.557036   6.406998   5.185700   6.635269
    14  N    6.608095   6.242548   5.064561   3.839783   5.327752
    15  C    9.117504   9.155163   7.904840   7.624508   6.906522
    16  C    9.699975   9.495404   8.123881   7.697597   7.122026
    17  C    8.897994   8.527426   7.086584   6.508384   6.198036
    18  C    7.691094   7.333375   5.894696   5.238833   5.147712
    19  N    9.532843   8.950286   7.461115   6.766928   6.635706
    20  C    8.858409   8.142798   6.640379   5.798178   5.996753
    21  N    7.676359   7.069350   5.577525   4.708818   5.013519
    22  Zn   6.390109   5.681433   4.261749   3.091715   4.197861
    23  H    1.095108   2.183240   3.476647   4.516824   4.258030
    24  H    1.096436   2.201976   2.811773   3.472461   3.654615
    25  H    1.097244   2.210945   2.834127   3.980075   3.083166
    26  H    2.180192   1.095322   2.122773   2.802666   3.415150
    27  H    2.183762   1.098376   2.144521   3.399358   2.799421
    28  H    3.974395   3.064372   2.217028   1.078220   3.262621
    29  H    3.365954   2.843149   2.152107   3.188928   1.014589
    30  H    5.289406   4.670013   3.294801   3.260533   2.163498
    31  H    6.116552   6.798903   6.356579   5.869575   6.773107
    32  H    7.388526   8.105717   7.813120   7.265438   8.387400
    33  H    7.821079   8.373454   7.771407   7.077678   8.118901
    34  H    6.277896   6.598017   6.269954   5.505207   7.104583
    35  H    7.930843   8.191800   7.683590   6.760952   8.384241
    36  H    4.729570   4.609944   3.792636   2.823147   4.446976
    37  H    8.841698   8.826438   7.893465   6.756911   8.267017
    38  H    8.755699   8.391993   7.155065   5.913912   7.260369
    39  H    8.947547   9.068707   7.839439   7.457065   6.993161
    40  H    8.259536   8.322829   7.129881   7.005331   6.056837
    41  H    9.940062  10.058617   8.859180   8.652183   7.816530
    42  H   10.073384   9.808118   8.451531   8.137179   7.334749
    43  H   10.633271  10.436192   9.046320   8.519831   8.111473
    44  H    7.014644   6.846860   5.490188   4.922865   4.789472
    45  H   10.474523   9.856624   8.369678   7.700066   7.500675
    46  H    9.362094   8.501697   7.014364   6.100763   6.473706
    47  O    7.539347   6.528055   5.245634   3.975823   5.443638
    48  H    8.052003   6.917985   5.644505   4.485571   5.753284
    49  H    7.767724   6.780475   5.621452   4.287759   6.024707
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.348748   0.000000
     8  C    7.342453   6.640634   0.000000
     9  C    7.040399   6.104943   1.553222   0.000000
    10  C    5.995819   4.979988   2.549247   1.504369   0.000000
    11  C    4.663245   3.603072   3.493768   2.635457   1.384515
    12  N    6.495987   5.465000   3.418799   2.564635   1.403037
    13  C    5.685873   4.648301   4.506615   3.702384   2.262607
    14  N    4.434864   3.340901   4.574970   3.767911   2.286858
    15  C    5.945732   6.424472   8.270331   8.707236   7.706343
    16  C    5.983988   6.365212   8.970414   9.170327   7.988906
    17  C    4.939035   5.134910   8.334752   8.307743   7.008539
    18  C    3.876041   3.906573   7.159089   7.060551   5.756400
    19  N    5.307964   5.365233   9.151401   8.912177   7.506955
    20  C    4.637905   4.437577   8.634994   8.193996   6.732453
    21  N    3.658113   3.355810   7.393746   6.993697   5.565961
    22  Zn   3.042985   2.039947   6.357610   5.666208   4.252118
    23  H    5.450458   5.609424   7.634463   7.564785   7.546842
    24  H    4.539482   4.478892   5.941175   5.879869   5.823486
    25  H    4.244119   4.704159   7.241938   7.343533   7.120926
    26  H    4.371639   4.133713   7.603506   7.063312   6.701375
    27  H    4.065240   4.370472   8.653961   8.312805   7.846193
    28  H    3.237075   2.186761   6.214217   5.374259   4.550176
    29  H    2.118856   3.189327   8.289165   8.175535   7.415117
    30  H    1.078279   2.167344   7.864289   7.663760   6.548740
    31  H    6.591491   6.035311   1.096283   2.200578   2.822671
    32  H    8.239010   7.558369   1.095142   2.182496   3.484130
    33  H    7.704046   7.037609   1.096814   2.208231   2.842377
    34  H    6.953078   6.005107   2.175598   1.095839   2.124792
    35  H    8.004782   6.998736   2.183828   1.098169   2.142540
    36  H    4.106845   3.105727   3.785418   3.058039   2.216247
    37  H    7.482391   6.469913   3.585035   2.852975   2.152467
    38  H    6.181696   5.200221   5.418938   4.677041   3.296401
    39  H    6.032051   6.327446   7.349495   7.843549   6.905410
    40  H    5.213667   5.863557   8.167082   8.609634   7.643765
    41  H    6.926533   7.475328   9.012228   9.565821   8.639103
    42  H    6.246408   6.788888   9.940757  10.126738   8.928508
    43  H    6.931637   7.184030   9.285126   9.487981   8.308919
    44  H    3.659390   3.726757   6.325619   6.381810   5.198930
    45  H    6.191612   6.297467  10.103573   9.866044   8.453871
    46  H    5.146912   4.820311   9.276308   8.681435   7.188009
    47  O    4.449510   3.345191   7.671956   6.643968   5.248817
    48  H    4.768712   3.826412   8.640418   7.616580   6.225692
    49  H    5.145622   3.923877   7.498952   6.324517   4.999499
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.205548   0.000000
    13  C    2.212282   1.364217   0.000000
    14  N    1.411183   2.215494   1.349508   0.000000
    15  C    7.139651   7.428575   6.707477   6.491302   0.000000
    16  C    7.339459   7.537240   6.598592   6.431362   1.543166
    17  C    6.241125   6.555349   5.475100   5.211478   2.541222
    18  C    4.905448   5.448811   4.389248   3.944643   3.061530
    19  N    6.685705   6.939841   5.707272   5.478733   3.873701
    20  C    5.820142   6.210428   4.896777   4.551074   4.777556
    21  N    4.592831   5.209743   3.962828   3.423125   4.440105
    22  Zn   3.060629   4.219696   3.081795   2.041463   5.981602
    23  H    6.676260   8.794485   8.787420   7.576640  10.155122
    24  H    4.992500   7.070112   7.118691   5.962926   8.887825
    25  H    6.153160   8.240475   8.095807   6.877803   8.525825
    26  H    5.621849   7.800957   7.570875   6.287922   9.926408
    27  H    6.664789   8.866711   8.487510   7.152586   9.613204
    28  H    3.299314   5.374728   4.929072   3.646322   8.356795
    29  H    6.148293   8.163440   7.548860   6.264782   7.069670
    30  H    5.270543   6.882797   5.970571   4.841959   5.155881
    31  H    3.350214   3.833076   4.673102   4.471593   7.674349
    32  H    4.453563   4.366510   5.529584   5.607060   9.222497
    33  H    3.880763   3.271174   4.369689   4.693830   7.840612
    34  H    2.834706   3.386748   4.356247   4.144552   9.316115
    35  H    3.433552   2.736551   4.028026   4.375964   9.462602
    36  H    1.077470   3.261103   3.236903   2.185641   7.368093
    37  H    3.187804   1.014793   2.118904   3.189398   7.917199
    38  H    3.262853   2.162832   1.078555   2.170318   6.610343
    39  H    6.488455   6.592454   5.997031   5.909537   1.096971
    40  H    6.947045   7.555826   6.843902   6.417643   1.096986
    41  H    8.143206   8.346707   7.690179   7.535733   1.094444
    42  H    8.184753   8.526067   7.534146   7.268192   2.173166
    43  H    7.799697   7.692412   6.780210   6.825131   2.171605
    44  H    4.391176   5.068617   4.211274   3.692117   2.929968
    45  H    7.665240   7.814031   6.573103   6.424907   4.333082
    46  H    6.266437   6.618786   5.260904   4.945762   5.829076
    47  O    4.215865   5.059503   3.912125   3.208166   7.761193
    48  H    5.174927   6.009529   4.828410   4.160473   8.148028
    49  H    4.113175   4.809719   3.809651   3.245299   8.498206
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.504969   0.000000
    18  C    2.641447   1.384978   0.000000
    19  N    2.560397   1.403984   2.207032   0.000000
    20  C    3.700358   2.262436   2.212541   1.364057   0.000000
    21  N    3.771096   2.287270   1.412225   2.215767   1.348598
    22  Zn   5.639197   4.230430   3.018056   4.234973   3.118702
    23  H   10.771710   9.988450   8.786019  10.618795   9.931412
    24  H    9.515573   8.702339   7.431361   9.385471   8.694495
    25  H    9.199487   8.533358   7.412733   9.265124   8.732018
    26  H   10.200893   9.138654   7.894124   9.471624   8.548099
    27  H    9.913773   8.981718   7.878755   9.353520   8.584001
    28  H    8.392723   7.139122   5.831647   7.320485   6.245099
    29  H    7.370354   6.601975   5.679321   7.103605   6.607432
    30  H    5.112136   4.150750   3.286521   4.549954   4.084749
    31  H    8.466544   7.872449   6.674658   8.771722   8.300646
    32  H    9.991623   9.400802   8.230413  10.239950   9.726103
    33  H    8.545579   8.014324   6.949338   8.864200   8.462491
    34  H    9.785996   8.862933   7.551950   9.437015   8.635322
    35  H    9.861932   8.993346   7.797612   9.525102   8.789589
    36  H    7.647442   6.559021   5.179144   7.043737   6.165139
    37  H    8.032805   7.144015   6.146108   7.523839   6.874339
    38  H    6.301890   5.177609   4.297588   5.242872   4.481860
    39  H    2.197412   2.829992   3.015441   4.188348   4.915992
    40  H    2.197170   2.828277   3.052823   4.157317   4.897569
    41  H    2.172939   3.476669   4.141984   4.709204   5.738641
    42  H    1.099709   2.136702   3.347067   2.828472   4.061458
    43  H    1.099679   2.136114   3.309509   2.871663   4.080753
    44  H    3.069296   2.217903   1.077985   3.263361   3.237393
    45  H    2.845844   2.154031   3.189599   1.014985   2.118960
    46  H    4.671267   3.294571   3.263827   2.158973   1.078255
    47  O    7.141133   5.643807   4.701148   5.159009   3.808154
    48  H    7.391323   5.888559   5.106619   5.209542   3.851156
    49  H    7.931133   6.447427   5.459752   5.995949   4.658294
                   21         22         23         24         25
    21  N    0.000000
    22  Zn   2.041657   0.000000
    23  H    8.758312   7.421214   0.000000
    24  H    7.440384   6.064151   1.772952   0.000000
    25  H    7.569273   6.544767   1.769053   1.777531   0.000000
    26  H    7.483690   5.877773   2.503020   2.540492   3.102776
    27  H    7.609680   6.364707   2.502668   3.099760   2.556764
    28  H    5.170269   3.287458   4.790600   3.701230   4.594817
    29  H    5.697793   5.114541   4.235733   3.951118   2.906407
    30  H    3.256853   3.296468   6.327498   5.443392   4.961328
    31  H    7.007322   6.016810   6.784875   5.087328   6.269609
    32  H    8.477796   7.388784   7.898540   6.304595   7.672449
    33  H    7.289059   6.511673   8.524090   6.801451   7.971679
    34  H    7.401718   5.864829   6.829830   5.233839   6.830512
    35  H    7.666789   6.362485   8.541628   6.894927   8.406073
    36  H    4.888623   3.221082   5.608033   3.946726   5.151042
    37  H    5.968210   5.145648   9.679289   7.943677   9.149555
    38  H    3.800716   3.364430   9.731800   8.088263   8.966137
    39  H    4.395040   5.738037   9.983786   8.590592   8.425403
    40  H    4.407768   5.764746   9.278705   8.112177   7.606215
    41  H    5.503286   7.075914  10.949198   9.727376   9.279068
    42  H    4.329861   6.242126  11.128496  10.000856   9.514430
    43  H    4.313382   6.213575  11.711018  10.383213  10.168752
    44  H    2.186798   3.146298   8.102189   6.683815   6.698815
    45  H    3.189655   5.170435  11.555234  10.362888  10.183250
    46  H    2.171743   3.437230  10.408483   9.229396   9.322321
    47  O    3.380222   2.070508   8.461372   7.284064   7.894229
    48  H    3.719664   2.786814   8.953889   7.907081   8.386752
    49  H    4.191824   2.701653   8.632709   7.431044   8.233854
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.756609   0.000000
    28  H    2.834769   3.913422   0.000000
    29  H    3.845706   2.773811   4.219369   0.000000
    30  H    5.410017   4.929203   4.248923   2.559270   0.000000
    31  H    6.935639   7.842327   5.750437   7.382024   7.106367
    32  H    8.071632   9.175789   6.951458   9.023547   8.805336
    33  H    8.463775   9.427032   6.880362   8.789981   8.097866
    34  H    6.333857   7.695686   4.930409   7.901174   7.698391
    35  H    7.955765   9.286124   6.190519   9.218012   8.614234
    36  H    4.587484   5.647635   2.510412   5.344230   4.866461
    37  H    8.752177   9.851003   6.359615   9.148409   7.827291
    38  H    8.432694   9.269694   5.711885   8.158471   6.320140
    39  H    9.775651   9.638954   8.091510   7.260364   5.394637
    40  H    9.155130   8.721109   7.821924   6.125053   4.409352
    41  H   10.870129  10.482084   9.405150   7.890867   6.107759
    42  H   10.564566  10.113722   8.906550   7.471119   5.269710
    43  H   11.095367  10.901041   9.136669   8.411683   6.104192
    44  H    7.445179   7.462156   5.534201   5.303476   3.209931
    45  H   10.384707  10.206932   8.254668   7.915954   5.381493
    46  H    8.811667   8.904261   6.445676   7.122621   4.690864
    47  O    6.445357   7.113932   3.783885   6.382778   4.779434
    48  H    6.842910   7.378039   4.372710   6.631025   5.006061
    49  H    6.550922   7.433081   3.847719   7.000859   5.591614
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.773605   0.000000
    33  H    1.776801   1.770825   0.000000
    34  H    2.535168   2.496420   3.097918   0.000000
    35  H    3.099009   2.501829   2.556345   1.755805   0.000000
    36  H    3.403172   4.637236   4.378606   2.905403   3.988264
    37  H    4.216793   4.410409   3.226216   3.799804   2.667803
    38  H    5.622609   6.435270   5.134290   5.386353   4.876419
    39  H    6.818009   8.292296   6.849734   8.519585   8.555887
    40  H    7.455487   9.098768   7.869947   9.106668   9.455499
    41  H    8.413428   9.916274   8.522826  10.202790  10.304075
    42  H    9.382377  10.957976   9.562950  10.687809  10.852938
    43  H    8.886364  10.302517   8.749440  10.194048  10.084731
    44  H    5.759545   7.371576   6.141365   6.864454   7.190361
    45  H    9.745540  11.192081   9.772732  10.414333  10.442606
    46  H    9.005732  10.360936   9.142891   9.078351   9.211072
    47  O    7.519881   8.641554   7.882089   6.733222   7.122120
    48  H    8.462332   9.610649   8.846367   7.680507   8.088132
    49  H    7.462994   8.415153   7.750869   6.371556   6.691085
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.218334   0.000000
    38  H    4.250238   2.557054   0.000000
    39  H    6.807420   7.014087   5.935279   0.000000
    40  H    7.016198   8.150062   6.889905   1.783813   0.000000
    41  H    8.371790   8.770257   7.566228   1.766783   1.768000
    42  H    8.409170   9.062497   7.236301   3.094850   2.538220
    43  H    8.233303   8.065924   6.342671   2.534596   3.093649
    44  H    4.596820   5.788451   4.344834   2.659300   2.756157
    45  H    8.044398   8.341698   6.012098   4.764134   4.716160
    46  H    6.620385   7.265622   4.767324   5.977381   5.951600
    47  O    4.424162   5.871949   3.949462   7.574659   7.624035
    48  H    5.322188   6.795483   4.755580   8.074261   8.002252
    49  H    4.385724   5.565890   3.902289   8.219221   8.390764
                   41         42         43         44         45
    41  H    0.000000
    42  H    2.490476   0.000000
    43  H    2.489954   1.760849   0.000000
    44  H    4.011456   3.850636   3.778549   0.000000
    45  H    5.001479   2.852078   2.929713   4.221049   0.000000
    46  H    6.762670   4.933134   4.961588   4.251953   2.551485
    47  O    8.842734   7.642930   7.590548   5.086639   5.884800
    48  H    9.211093   7.775210   7.844929   5.627979   5.817498
    49  H    9.581368   8.496862   8.325837   5.758234   6.716184
                   46         47         48         49
    46  H    0.000000
    47  O    3.494330   0.000000
    48  H    3.309070   0.976987   0.000000
    49  H    4.324519   0.977931   1.607003   0.000000
 Stoichiometry    C15H26N6OZn(2+)
 Framework group  C1[X(C15H26N6OZn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.335645   -3.112567    1.776977
      2          6           0       -3.808741   -3.531177    0.376377
      3          6           0       -2.459171   -2.943830    0.074556
      4          6           0       -2.073480   -1.853762   -0.688788
      5          7           0       -1.269993   -3.409815    0.654071
      6          6           0       -0.227746   -2.628407    0.250481
      7          7           0       -0.682339   -1.658329   -0.568919
      8          6           0       -3.171302    3.761924    2.350659
      9          6           0       -3.343518    3.660130    0.810374
     10          6           0       -2.151497    3.049044    0.125696
     11          6           0       -1.828233    1.732654   -0.156259
     12          7           0       -1.050226    3.789058   -0.330476
     13          6           0       -0.118904    2.946320   -0.862943
     14          7           0       -0.559902    1.674135   -0.772173
     15          6           0        4.092890   -0.045626    3.414826
     16          6           0        4.896019   -0.152737    2.101482
     17          6           0        4.019480   -0.186972    0.878600
     18          6           0        2.648925   -0.072559    0.715343
     19          7           0        4.519025   -0.350535   -0.423272
     20          6           0        3.487186   -0.335432   -1.315310
     21          7           0        2.323046   -0.167815   -0.655463
     22         30           0        0.380343   -0.066698   -1.275176
     23          1           0       -5.324249   -3.551594    1.947795
     24          1           0       -4.430685   -2.023077    1.855403
     25          1           0       -3.675441   -3.458736    2.582111
     26          1           0       -4.513559   -3.200663   -0.394157
     27          1           0       -3.767427   -4.626742    0.309593
     28          1           0       -2.693118   -1.232708   -1.315603
     29          1           0       -1.196665   -4.215289    1.266628
     30          1           0        0.797827   -2.782874    0.545481
     31          1           0       -3.018518    2.772636    2.797651
     32          1           0       -4.070536    4.200547    2.795994
     33          1           0       -2.319151    4.396612    2.622706
     34          1           0       -4.225874    3.050309    0.585805
     35          1           0       -3.542768    4.656286    0.393305
     36          1           0       -2.405183    0.848388    0.058551
     37          1           0       -0.964653    4.798855   -0.277640
     38          1           0        0.823068    3.268475   -1.277896
     39          1           0        3.497626    0.875145    3.449286
     40          1           0        3.423529   -0.904355    3.548686
     41          1           0        4.778696   -0.025353    4.267509
     42          1           0        5.519830   -1.058068    2.125853
     43          1           0        5.587988    0.698672    2.026816
     44          1           0        1.900682    0.084685    1.475250
     45          1           0        5.499305   -0.459750   -0.662685
     46          1           0        3.613692   -0.435858   -2.381398
     47          8           0        0.276133   -0.053331   -3.343016
     48          1           0        0.723783   -0.643674   -3.979890
     49          1           0       -0.352416    0.536797   -3.804560
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1999105      0.1511583      0.1184365
 Standard basis: LANL2DZ (5D, 7F)
 There are   270 symmetry adapted cartesian basis functions of A   symmetry.
 There are   268 symmetry adapted basis functions of A   symmetry.
   268 basis functions,   693 primitive gaussians,   270 cartesian basis functions
    88 alpha electrons       88 beta electrons
       nuclear repulsion energy      2016.3864849213 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12820 LenP2D=   49897.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   268 RedAO= T EigKep=  1.59D-03  NBF=   268
 NBsUse=   268 1.00D-06 EigRej= -1.00D+00 NBFU=   268
 Initial guess from the checkpoint file:  "crystal_high_re_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999985   -0.004865   -0.001203    0.002237 Ang=  -0.63 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1056.08961985     A.U. after   10 cycles
            NFock= 10  Conv=0.69D-08     -V/T= 1.9603
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12820 LenP2D=   49897.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000057395   -0.000156969    0.000013441
      3        6          -0.000239926    0.000652085   -0.000052068
      4        6           0.000318633   -0.000356333    0.000024925
      5        7           0.000357338   -0.000708087   -0.000195664
      6        6           0.000032747    0.000035879    0.000101033
      7        7          -0.000393238    0.000100294    0.000238338
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000051031   -0.000096849    0.000034710
     10        6           0.000325153    0.000120925   -0.000002556
     11        6           0.000185189   -0.000283375   -0.000085737
     12        7          -0.000079745    0.000518307   -0.000315847
     13        6           0.000370307    0.000010370    0.000578068
     14        7          -0.001240097   -0.000082534    0.000137024
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000023166   -0.000006077   -0.000022421
     17        6           0.000099682    0.000260694   -0.000198362
     18        6          -0.000192733   -0.000164905    0.000053446
     19        7           0.000179999   -0.000048833   -0.000085972
     20        6          -0.000046323    0.000333178    0.000007719
     21        7           0.000089725    0.000190871    0.000137618
     22       30           0.001361087   -0.000569710    0.001292546
     23        1           0.000037825   -0.000008230    0.000026822
     24        1           0.000010957   -0.000058540   -0.000009818
     25        1           0.000015380   -0.000022292    0.000029607
     26        1           0.000024847    0.000061417   -0.000009161
     27        1           0.000048938    0.000025559   -0.000062072
     28        1          -0.000019307   -0.000019410   -0.000013243
     29        1          -0.000075201    0.000007392    0.000031636
     30        1          -0.000025521    0.000085430    0.000082846
     31        1          -0.000029206   -0.000015001   -0.000025703
     32        1           0.000001597    0.000035210    0.000011324
     33        1           0.000026872    0.000023145   -0.000018694
     34        1           0.000004110   -0.000018988   -0.000072513
     35        1           0.000057785    0.000015334    0.000069873
     36        1           0.000007341    0.000136442   -0.000210910
     37        1          -0.000077424    0.000055694   -0.000035909
     38        1          -0.000184764    0.000034025   -0.000050629
     39        1           0.000001973    0.000017275   -0.000034059
     40        1          -0.000010583   -0.000017699   -0.000001409
     41        1          -0.000042760   -0.000006145    0.000003291
     42        1          -0.000019660    0.000059238    0.000069640
     43        1           0.000037250   -0.000023287    0.000009549
     44        1          -0.000014307   -0.000186697   -0.000052843
     45        1          -0.000014169   -0.000079359    0.000027091
     46        1          -0.000095010   -0.000136167    0.000048313
     47        8          -0.001006218    0.000803833   -0.002031525
     48        1          -0.000364774   -0.000970508    0.000735236
     49        1           0.000506836    0.000421402   -0.000365683
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002031525 RMS     0.000337979

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001810076 RMS     0.000179875
 Search for a local minimum.
 Step number  10 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    8    9   10
 DE= -3.04D-04 DEPred=-1.68D-04 R= 1.81D+00
 TightC=F SS=  1.41D+00  RLast= 1.99D-01 DXNew= 3.0333D+00 5.9624D-01
 Trust test= 1.81D+00 RLast= 1.99D-01 DXMaxT set to 1.80D+00
 ITU=  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00148   0.00230   0.00230   0.00231   0.00419
     Eigenvalues ---    0.00721   0.00758   0.00960   0.01113   0.01373
     Eigenvalues ---    0.01391   0.01459   0.01543   0.01600   0.01689
     Eigenvalues ---    0.01845   0.01859   0.01869   0.01919   0.01944
     Eigenvalues ---    0.02003   0.02084   0.02098   0.02127   0.02265
     Eigenvalues ---    0.02287   0.02301   0.02575   0.02866   0.03941
     Eigenvalues ---    0.04039   0.04188   0.04536   0.04872   0.05267
     Eigenvalues ---    0.05305   0.05325   0.05349   0.05360   0.05373
     Eigenvalues ---    0.05555   0.05557   0.05574   0.06655   0.07705
     Eigenvalues ---    0.08785   0.09380   0.09400   0.09472   0.09479
     Eigenvalues ---    0.11062   0.11628   0.11910   0.12822   0.12905
     Eigenvalues ---    0.12928   0.14190   0.15983   0.15995   0.15996
     Eigenvalues ---    0.15997   0.15999   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16001
     Eigenvalues ---    0.16002   0.16005   0.16035   0.16062   0.16113
     Eigenvalues ---    0.16399   0.16873   0.18902   0.20524   0.22056
     Eigenvalues ---    0.22495   0.22757   0.22780   0.23376   0.23526
     Eigenvalues ---    0.23576   0.24074   0.24709   0.24865   0.24987
     Eigenvalues ---    0.25280   0.27382   0.27450   0.28036   0.31854
     Eigenvalues ---    0.31972   0.32212   0.33709   0.33721   0.33767
     Eigenvalues ---    0.33785   0.33843   0.33902   0.34022   0.34024
     Eigenvalues ---    0.34091   0.34106   0.34136   0.34207   0.34242
     Eigenvalues ---    0.34260   0.34399   0.35741   0.36127   0.36196
     Eigenvalues ---    0.36327   0.36344   0.36392   0.39230   0.39441
     Eigenvalues ---    0.40411   0.42751   0.42890   0.43046   0.45326
     Eigenvalues ---    0.45417   0.45519   0.45549   0.45577   0.45726
     Eigenvalues ---    0.48758   0.49517   0.49668   0.50185   0.53334
     Eigenvalues ---    0.54332   0.55007   0.553051000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    10    9    8    7    6
 RFO step:  Lambda=-3.71301205D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.88399   -0.77956   -0.12883    0.19340   -0.16900
 Iteration  1 RMS(Cart)=  0.05189248 RMS(Int)=  0.00079508
 Iteration  2 RMS(Cart)=  0.00125070 RMS(Int)=  0.00020163
 Iteration  3 RMS(Cart)=  0.00000143 RMS(Int)=  0.00020162
 Iteration  4 RMS(Cart)=  0.00000031 RMS(Int)=  0.00020162
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39531   0.00013  -0.00007   0.00000   0.00000  -6.39531
    Y1       -5.00416  -0.00018   0.00008   0.00000   0.00000  -5.00416
    Z1        5.81251  -0.00006   0.00000   0.00000   0.00000   5.81251
    X8       -3.86644   0.00003  -0.00002   0.00000   0.00000  -3.86644
    Y8        7.95278   0.00013  -0.00011   0.00000   0.00000   7.95278
    Z8        5.10349   0.00002   0.00001   0.00000   0.00000   5.10349
   X15        9.87695  -0.00010   0.00009   0.00000   0.00000   9.87695
   Y15        0.52828   0.00002   0.00003   0.00000   0.00000   0.52828
   Z15        4.60239  -0.00015  -0.00001   0.00000   0.00000   4.60239
    R1        2.93641   0.00014   0.00051   0.00086   0.00136   2.93777
    R2        2.06945  -0.00002   0.00030  -0.00002   0.00030   2.06975
    R3        2.07196  -0.00006  -0.00027  -0.00021  -0.00044   2.07153
    R4        2.07349   0.00004  -0.00018   0.00004  -0.00019   2.07330
    R5        2.83926  -0.00004  -0.00018  -0.00018  -0.00035   2.83891
    R6        2.06986   0.00000  -0.00018  -0.00008  -0.00026   2.06960
    R7        2.07563  -0.00003   0.00017   0.00002   0.00019   2.07582
    R8        2.61828  -0.00023  -0.00044  -0.00053  -0.00101   2.61726
    R9        2.65042   0.00028   0.00049   0.00081   0.00129   2.65171
   R10        2.66434  -0.00029   0.00084  -0.00084   0.00002   2.66436
   R11        2.03754   0.00001  -0.00007   0.00007   0.00000   2.03754
   R12        2.57708   0.00003  -0.00061  -0.00014  -0.00073   2.57635
   R13        1.91730   0.00000   0.00007   0.00007   0.00014   1.91743
   R14        2.54876   0.00021   0.00004   0.00068   0.00074   2.54951
   R15        2.03765  -0.00003   0.00007  -0.00007   0.00000   2.03765
   R16        3.85494   0.00027  -0.00583   0.00198  -0.00387   3.85107
   R17        2.93516  -0.00008   0.00120  -0.00059   0.00062   2.93579
   R18        2.07168  -0.00001  -0.00034  -0.00006  -0.00036   2.07132
   R19        2.06952   0.00002   0.00015   0.00017   0.00033   2.06985
   R20        2.07268   0.00004   0.00003   0.00001  -0.00001   2.07267
   R21        2.84284  -0.00015   0.00051  -0.00097  -0.00051   2.84234
   R22        2.07084   0.00000  -0.00003   0.00001  -0.00002   2.07081
   R23        2.07524  -0.00003  -0.00015  -0.00008  -0.00024   2.07500
   R24        2.61635   0.00013  -0.00057   0.00061  -0.00004   2.61631
   R25        2.65135   0.00000   0.00056   0.00001   0.00059   2.65194
   R26        2.66675  -0.00053  -0.00125  -0.00189  -0.00318   2.66357
   R27        2.03612  -0.00019   0.00079  -0.00063   0.00015   2.03628
   R28        2.57800   0.00005  -0.00015  -0.00020  -0.00033   2.57766
   R29        1.91768   0.00005  -0.00003   0.00028   0.00025   1.91793
   R30        2.55020   0.00036   0.00048   0.00132   0.00179   2.55199
   R31        2.03817  -0.00010   0.00018  -0.00034  -0.00016   2.03802
   R32        3.85781   0.00052  -0.01261   0.00455  -0.00812   3.84968
   R33        2.91616   0.00009  -0.00054   0.00047  -0.00004   2.91612
   R34        2.07297   0.00001  -0.00004   0.00001  -0.00006   2.07291
   R35        2.07300   0.00002  -0.00009   0.00005  -0.00009   2.07291
   R36        2.06820  -0.00003   0.00021  -0.00010   0.00017   2.06837
   R37        2.84398   0.00019  -0.00048   0.00085   0.00038   2.84436
   R38        2.07815  -0.00006   0.00012  -0.00022  -0.00010   2.07805
   R39        2.07809   0.00000   0.00007  -0.00001   0.00006   2.07815
   R40        2.61723   0.00019  -0.00064   0.00075   0.00012   2.61735
   R41        2.65314   0.00008   0.00003   0.00019   0.00020   2.65334
   R42        2.66872  -0.00009  -0.00030  -0.00054  -0.00081   2.66791
   R43        2.03710  -0.00008   0.00026  -0.00026   0.00000   2.03709
   R44        2.57769   0.00013  -0.00063   0.00034  -0.00030   2.57740
   R45        1.91804  -0.00001   0.00002   0.00000   0.00002   1.91806
   R46        2.54848  -0.00006   0.00087   0.00010   0.00099   2.54947
   R47        2.03761  -0.00001   0.00009  -0.00005   0.00004   2.03765
   R48        3.85817   0.00010  -0.00145  -0.00045  -0.00188   3.85629
   R49        3.91269   0.00181   0.00709   0.01034   0.01742   3.93012
   R50        1.84624   0.00005   0.00075   0.00002   0.00077   1.84701
   R51        1.84802   0.00001  -0.00019   0.00002  -0.00017   1.84785
    A1        1.91634   0.00004  -0.00004   0.00025   0.00020   1.91654
    A2        1.94073  -0.00002  -0.00040   0.00016  -0.00025   1.94048
    A3        1.95236   0.00000  -0.00090  -0.00014  -0.00100   1.95136
    A4        1.88489   0.00000  -0.00031  -0.00001  -0.00036   1.88452
    A5        1.87784  -0.00003   0.00080  -0.00005   0.00077   1.87860
    A6        1.88932   0.00001   0.00092  -0.00022   0.00070   1.89002
    A7        1.96096   0.00006  -0.00099   0.00041  -0.00058   1.96038
    A8        1.91197  -0.00004   0.00047  -0.00062  -0.00016   1.91182
    A9        1.91375   0.00006  -0.00073   0.00110   0.00037   1.91412
   A10        1.89517  -0.00004   0.00376  -0.00085   0.00291   1.89808
   A11        1.92189  -0.00007  -0.00158  -0.00041  -0.00200   1.91989
   A12        1.85710   0.00002  -0.00085   0.00033  -0.00051   1.85659
   A13        2.30268   0.00000   0.00459  -0.00028   0.00421   2.30689
   A14        2.15161  -0.00007  -0.00343  -0.00064  -0.00402   2.14760
   A15        1.82659   0.00008  -0.00082   0.00085   0.00002   1.82661
   A16        1.91440   0.00012   0.00028  -0.00007   0.00022   1.91462
   A17        2.23125  -0.00008   0.00163  -0.00001   0.00145   2.23270
   A18        2.13722  -0.00004  -0.00125  -0.00003  -0.00145   2.13577
   A19        1.91277  -0.00022   0.00113  -0.00125  -0.00014   1.91263
   A20        2.18280   0.00004  -0.00077   0.00024  -0.00053   2.18227
   A21        2.18748   0.00019  -0.00037   0.00105   0.00068   2.18816
   A22        1.91168   0.00004  -0.00067   0.00062  -0.00004   1.91164
   A23        2.16984  -0.00002   0.00167  -0.00037   0.00129   2.17114
   A24        2.20163  -0.00002  -0.00101  -0.00026  -0.00128   2.20035
   A25        1.85930  -0.00002   0.00009  -0.00011  -0.00007   1.85923
   A26        2.20523   0.00011  -0.00109   0.00097  -0.00050   2.20472
   A27        2.20922  -0.00008   0.00351   0.00007   0.00356   2.21277
   A28        1.93976  -0.00005   0.00002  -0.00040  -0.00040   1.93936
   A29        1.91608   0.00003   0.00022   0.00000   0.00021   1.91630
   A30        1.94985  -0.00002  -0.00082  -0.00054  -0.00134   1.94851
   A31        1.88605   0.00002  -0.00015   0.00014  -0.00004   1.88601
   A32        1.88891   0.00004   0.00074   0.00027   0.00102   1.88994
   A33        1.88107  -0.00001   0.00001   0.00058   0.00062   1.88169
   A34        1.97154  -0.00008  -0.00261  -0.00134  -0.00404   1.96749
   A35        1.90601   0.00003   0.00019  -0.00004   0.00017   1.90618
   A36        1.91483   0.00002   0.00001   0.00055   0.00059   1.91542
   A37        1.89514  -0.00001   0.00300   0.00005   0.00308   1.89823
   A38        1.91706   0.00004  -0.00008   0.00026   0.00020   1.91727
   A39        1.85550   0.00000  -0.00034   0.00063   0.00027   1.85577
   A40        2.29684  -0.00036   0.00216  -0.00221  -0.00018   2.29665
   A41        2.15997   0.00010  -0.00058  -0.00030  -0.00078   2.15920
   A42        1.82555   0.00026  -0.00160   0.00245   0.00087   1.82642
   A43        1.91576   0.00000   0.00098  -0.00079   0.00015   1.91590
   A44        2.23278   0.00002  -0.00112   0.00067  -0.00058   2.23220
   A45        2.13441  -0.00003   0.00011   0.00012   0.00009   2.13450
   A46        1.91445  -0.00040   0.00175  -0.00320  -0.00148   1.91297
   A47        2.18230   0.00016  -0.00142   0.00131  -0.00010   2.18220
   A48        2.18641   0.00024  -0.00033   0.00190   0.00157   2.18798
   A49        1.91029   0.00021  -0.00187   0.00226   0.00033   1.91062
   A50        2.16745  -0.00016   0.00248  -0.00180   0.00070   2.16815
   A51        2.20540  -0.00004  -0.00062  -0.00044  -0.00104   2.20435
   A52        1.85873  -0.00007   0.00079  -0.00070   0.00013   1.85885
   A53        2.16139   0.00016   0.00313   0.00127   0.00416   2.16555
   A54        2.26113  -0.00009  -0.00380  -0.00103  -0.00467   2.25646
   A55        1.94702  -0.00006   0.00043  -0.00048  -0.00004   1.94698
   A56        1.94667  -0.00001   0.00019  -0.00010   0.00010   1.94677
   A57        1.91584   0.00005   0.00000   0.00045   0.00041   1.91624
   A58        1.89877   0.00003   0.00004   0.00013   0.00023   1.89900
   A59        1.87550   0.00000  -0.00048   0.00007  -0.00042   1.87508
   A60        1.87736  -0.00001  -0.00024  -0.00005  -0.00030   1.87706
   A61        1.97143   0.00006  -0.00102   0.00074  -0.00028   1.97115
   A62        1.91081  -0.00007   0.00136  -0.00089   0.00049   1.91130
   A63        1.90872  -0.00001  -0.00027  -0.00015  -0.00043   1.90830
   A64        1.90674   0.00002   0.00032   0.00048   0.00080   1.90754
   A65        1.90597   0.00000  -0.00041   0.00011  -0.00031   1.90566
   A66        1.85662   0.00000   0.00009  -0.00035  -0.00026   1.85636
   A67        2.30537  -0.00006  -0.00053  -0.00026  -0.00076   2.30460
   A68        2.15182   0.00009   0.00049   0.00033   0.00080   2.15262
   A69        1.82598  -0.00002   0.00002  -0.00005  -0.00004   1.82594
   A70        1.91474   0.00003   0.00009   0.00031   0.00041   1.91515
   A71        2.23425   0.00003  -0.00070   0.00025  -0.00047   2.23378
   A72        2.13403  -0.00006   0.00052  -0.00052  -0.00003   2.13401
   A73        1.91342  -0.00010   0.00031  -0.00052  -0.00021   1.91321
   A74        2.18328   0.00004  -0.00043   0.00010  -0.00033   2.18294
   A75        2.18648   0.00005   0.00012   0.00044   0.00055   2.18703
   A76        1.91175   0.00009  -0.00044   0.00061   0.00021   1.91196
   A77        2.16132   0.00004   0.00109   0.00029   0.00135   2.16268
   A78        2.21007  -0.00013  -0.00065  -0.00090  -0.00157   2.20851
   A79        1.85889   0.00000   0.00002  -0.00034  -0.00038   1.85851
   A80        2.10698   0.00007   0.00814   0.00289   0.01093   2.11792
   A81        2.31723  -0.00007  -0.00782  -0.00251  -0.01049   2.30674
   A82        1.91782   0.00003   0.00481   0.00221   0.00678   1.92460
   A83        1.93046  -0.00005  -0.00880  -0.00072  -0.00935   1.92110
   A84        1.90137  -0.00006   0.00944   0.00234   0.01174   1.91311
   A85        1.98854   0.00001   0.00049   0.00180   0.00221   1.99074
   A86        1.78994  -0.00016  -0.00435  -0.00269  -0.00700   1.78293
   A87        1.92981   0.00022  -0.00036  -0.00297  -0.00333   1.92648
   A88        2.24474  -0.00100   0.00176  -0.00640  -0.00646   2.23828
   A89        2.10319   0.00067  -0.00244   0.00238  -0.00188   2.10131
   A90        1.92994   0.00031  -0.00269   0.00202  -0.00253   1.92741
    D1        3.12866   0.00000   0.00526   0.00159   0.00681   3.13547
    D2        1.02069   0.00004   0.00084   0.00281   0.00362   1.02431
    D3       -1.01127   0.00000   0.00201   0.00214   0.00412  -1.00715
    D4        1.04373  -0.00001   0.00593   0.00134   0.00729   1.05102
    D5       -1.06424   0.00002   0.00150   0.00257   0.00410  -1.06014
    D6       -3.09620  -0.00002   0.00268   0.00189   0.00460  -3.09160
    D7       -1.07100  -0.00001   0.00565   0.00160   0.00727  -1.06373
    D8        3.10421   0.00002   0.00123   0.00283   0.00407   3.10829
    D9        1.07225  -0.00002   0.00241   0.00216   0.00457   1.07683
   D10       -1.75330   0.00000   0.02083   0.01093   0.03179  -1.72151
   D11        1.30364   0.00008   0.02619   0.00959   0.03579   1.33943
   D12        0.36432  -0.00004   0.02335   0.00984   0.03321   0.39753
   D13       -2.86193   0.00005   0.02871   0.00850   0.03722  -2.82471
   D14        2.39122  -0.00007   0.02361   0.00952   0.03315   2.42438
   D15       -0.83502   0.00001   0.02897   0.00818   0.03716  -0.79787
   D16        3.06283  -0.00006   0.00198   0.00214   0.00414   3.06697
   D17       -0.10536  -0.00002   0.01897  -0.00268   0.01637  -0.08899
   D18       -0.00563  -0.00013  -0.00247   0.00334   0.00086  -0.00477
   D19        3.10936  -0.00008   0.01452  -0.00148   0.01309   3.12246
   D20       -3.07628   0.00012  -0.00442  -0.00024  -0.00459  -3.08087
   D21        0.08255  -0.00004  -0.00297  -0.00221  -0.00512   0.07743
   D22        0.00025   0.00018   0.00002  -0.00130  -0.00128  -0.00103
   D23       -3.12410   0.00003   0.00148  -0.00327  -0.00181  -3.12591
   D24        0.00900   0.00003   0.00403  -0.00420  -0.00015   0.00885
   D25       -2.99259  -0.00001  -0.01354  -0.01106  -0.02452  -3.01711
   D26       -3.10770  -0.00001  -0.01197   0.00031  -0.01162  -3.11932
   D27        0.17390  -0.00006  -0.02954  -0.00655  -0.03599   0.13790
   D28        0.00546  -0.00017   0.00254  -0.00130   0.00125   0.00670
   D29       -3.12815  -0.00012   0.00574  -0.00123   0.00451  -3.12364
   D30        3.12976  -0.00002   0.00107   0.00066   0.00176   3.13152
   D31       -0.00385   0.00004   0.00427   0.00073   0.00502   0.00117
   D32       -0.00873   0.00009  -0.00397   0.00331  -0.00067  -0.00940
   D33        2.99244   0.00015   0.01315   0.01029   0.02342   3.01586
   D34        3.12469   0.00003  -0.00724   0.00324  -0.00398   3.12070
   D35       -0.15732   0.00009   0.00988   0.01022   0.02011  -0.13722
   D36        0.81970  -0.00006   0.00863  -0.00736   0.00139   0.82109
   D37        3.03012  -0.00006   0.00631  -0.00393   0.00238   3.03250
   D38       -1.12850   0.00015   0.00653  -0.00655  -0.00010  -1.12860
   D39       -2.15452  -0.00012  -0.01198  -0.01557  -0.02744  -2.18195
   D40        0.05590  -0.00012  -0.01431  -0.01214  -0.02645   0.02945
   D41        2.18047   0.00009  -0.01408  -0.01476  -0.02892   2.15154
   D42       -1.04355   0.00001   0.00252  -0.00653  -0.00403  -1.04758
   D43        1.06720  -0.00003   0.00474  -0.00738  -0.00266   1.06454
   D44        3.09444   0.00000   0.00444  -0.00633  -0.00190   3.09254
   D45       -3.12915   0.00001   0.00255  -0.00646  -0.00387  -3.13302
   D46       -1.01840  -0.00004   0.00477  -0.00730  -0.00250  -1.02090
   D47        1.00884  -0.00001   0.00448  -0.00625  -0.00174   1.00710
   D48        1.06823   0.00001   0.00292  -0.00684  -0.00393   1.06431
   D49       -3.10419  -0.00003   0.00514  -0.00768  -0.00256  -3.10675
   D50       -1.07696   0.00000   0.00484  -0.00663  -0.00180  -1.07876
   D51        1.54085  -0.00006  -0.04084  -0.03206  -0.07293   1.46792
   D52       -1.54997  -0.00012  -0.04007  -0.03020  -0.07029  -1.62026
   D53       -0.57607  -0.00004  -0.04148  -0.03117  -0.07267  -0.64873
   D54        2.61630  -0.00009  -0.04072  -0.02932  -0.07002   2.54628
   D55       -2.59838  -0.00006  -0.04272  -0.03210  -0.07485  -2.67323
   D56        0.59399  -0.00012  -0.04195  -0.03024  -0.07221   0.52178
   D57       -3.09975   0.00004   0.00327   0.00197   0.00528  -3.09447
   D58        0.01849   0.00004  -0.00961   0.00175  -0.00784   0.01065
   D59       -0.00177   0.00009   0.00261   0.00034   0.00298   0.00121
   D60        3.11647   0.00009  -0.01026   0.00012  -0.01015   3.10632
   D61        3.10581  -0.00009  -0.00053  -0.00332  -0.00387   3.10194
   D62       -0.04318  -0.00005  -0.00168  -0.00241  -0.00411  -0.04728
   D63        0.00344  -0.00012  -0.00003  -0.00179  -0.00181   0.00163
   D64        3.13765  -0.00007  -0.00118  -0.00087  -0.00205   3.13560
   D65       -0.00051  -0.00003  -0.00426   0.00121  -0.00309  -0.00360
   D66        3.07983  -0.00010  -0.00294  -0.00604  -0.00908   3.07074
   D67       -3.12031  -0.00003   0.00773   0.00140   0.00917  -3.11114
   D68       -0.03997  -0.00010   0.00906  -0.00585   0.00318  -0.03680
   D69       -0.00393   0.00010  -0.00269   0.00264  -0.00006  -0.00399
   D70       -3.13527  -0.00001   0.00113   0.00047   0.00160  -3.13368
   D71       -3.13811   0.00006  -0.00153   0.00172   0.00019  -3.13793
   D72        0.01373  -0.00005   0.00229  -0.00045   0.00184   0.01557
   D73        0.00270  -0.00004   0.00419  -0.00232   0.00189   0.00459
   D74       -3.07290   0.00001   0.00248   0.00538   0.00787  -3.06503
   D75        3.13376   0.00007   0.00030  -0.00010   0.00021   3.13397
   D76        0.05816   0.00013  -0.00141   0.00760   0.00619   0.06435
   D77       -0.11047  -0.00004   0.00723   0.01274   0.02005  -0.09042
   D78       -2.28778   0.00000   0.01489   0.01059   0.02543  -2.26235
   D79        1.90943  -0.00018   0.01780   0.01498   0.03277   1.94221
   D80        2.95492  -0.00012   0.00910   0.00376   0.01291   2.96783
   D81        0.77761  -0.00008   0.01675   0.00162   0.01829   0.79590
   D82       -1.30836  -0.00025   0.01967   0.00600   0.02563  -1.28273
   D83       -1.06528   0.00000   0.00043  -0.00104  -0.00064  -1.06593
   D84        3.08899  -0.00002  -0.00027  -0.00151  -0.00182   3.08717
   D85        1.06114   0.00003  -0.00099  -0.00050  -0.00154   1.05960
   D86        1.06204  -0.00002   0.00093  -0.00128  -0.00031   1.06173
   D87       -1.06687  -0.00003   0.00023  -0.00176  -0.00149  -1.06836
   D88       -3.09472   0.00002  -0.00049  -0.00075  -0.00121  -3.09593
   D89        3.14102  -0.00001   0.00075  -0.00112  -0.00036   3.14066
   D90        1.01211  -0.00002   0.00005  -0.00160  -0.00154   1.01057
   D91       -1.01575   0.00003  -0.00067  -0.00059  -0.00126  -1.01700
   D92        0.06647  -0.00003   0.00291  -0.00470  -0.00178   0.06469
   D93       -3.08261   0.00005  -0.00138  -0.00081  -0.00223  -3.08485
   D94        2.19767  -0.00007   0.00420  -0.00499  -0.00078   2.19689
   D95       -0.95142   0.00001  -0.00010  -0.00110  -0.00123  -0.95264
   D96       -2.06150  -0.00006   0.00425  -0.00508  -0.00082  -2.06232
   D97        1.07260   0.00002  -0.00005  -0.00119  -0.00127   1.07133
   D98        3.13753  -0.00002  -0.00309   0.00094  -0.00218   3.13535
   D99        0.01546  -0.00002   0.00327  -0.00127   0.00206   0.01752
   D100       0.00241  -0.00009   0.00062  -0.00243  -0.00180   0.00061
   D101      -3.11966  -0.00009   0.00698  -0.00464   0.00244  -3.11722
   D102      -3.13753   0.00001   0.00385  -0.00408  -0.00021  -3.13774
   D103       0.00037   0.00003   0.00345   0.00152   0.00500   0.00538
   D104      -0.00169   0.00007   0.00055  -0.00110  -0.00055  -0.00224
   D105       3.13622   0.00009   0.00015   0.00450   0.00465   3.14087
   D106      -0.00228   0.00008  -0.00156   0.00508   0.00350   0.00122
   D107       3.12727   0.00008   0.01208   0.00808   0.02052  -3.13540
   D108       3.12112   0.00009  -0.00751   0.00715  -0.00046   3.12066
   D109      -0.03252   0.00008   0.00614   0.01015   0.01656  -0.01596
   D110       0.00032  -0.00002  -0.00158   0.00438   0.00281   0.00313
   D111       3.13344   0.00004  -0.00265   0.00449   0.00190   3.13534
   D112      -3.13758  -0.00004  -0.00117  -0.00123  -0.00241  -3.13999
   D113      -0.00446   0.00002  -0.00225  -0.00112  -0.00332  -0.00778
   D114       0.00118  -0.00004   0.00190  -0.00572  -0.00381  -0.00264
   D115      -3.12632  -0.00004  -0.01462  -0.00928  -0.02365   3.13322
   D116      -3.13165  -0.00010   0.00300  -0.00583  -0.00290  -3.13454
   D117       0.02404  -0.00010  -0.01351  -0.00940  -0.02273   0.00132
   D118      -1.13040   0.00010   0.01907   0.01405   0.03318  -1.09722
   D119       1.04014   0.00010   0.01872   0.01779   0.03644   1.07658
   D120       3.04506   0.00005   0.01336   0.01355   0.02680   3.07186
   D121       1.99547   0.00009   0.03726   0.01800   0.05534   2.05081
   D122      -2.11718   0.00010   0.03691   0.02174   0.05860  -2.05858
   D123      -0.11226   0.00005   0.03155   0.01750   0.04897  -0.06329
   D124      -1.28319   0.00048   0.08163   0.04832   0.12977  -1.15342
   D125       1.73678   0.00034   0.01394   0.02573   0.03967   1.77645
   D126       2.96824   0.00055   0.07442   0.04615   0.12061   3.08885
   D127      -0.29498   0.00041   0.00673   0.02356   0.03051  -0.26447
   D128       0.84177   0.00052   0.07673   0.04707   0.12367   0.96543
   D129      -2.42145   0.00038   0.00903   0.02448   0.03357  -2.38788
         Item               Value     Threshold  Converged?
 Maximum Force            0.001810     0.000450     NO 
 RMS     Force            0.000182     0.000300     YES
 Maximum Displacement     0.267754     0.001800     NO 
 RMS     Displacement     0.051924     0.001200     NO 
 Predicted change in Energy=-1.614638D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384250   -2.648085    3.075850
      2          6           0       -3.174026   -3.222727    1.646735
      3          6           0       -1.934769   -2.682841    0.991277
      4          6           0       -1.736681   -1.665833    0.072218
      5          7           0       -0.643134   -3.125752    1.314619
      6          6           0        0.276594   -2.402006    0.615336
      7          7           0       -0.355867   -1.490771   -0.152665
      8          6           0       -2.046030    4.208432    2.700648
      9          6           0       -2.567821    4.037833    1.247324
     10          6           0       -1.590606    3.316851    0.359881
     11          6           0       -1.354290    1.967591    0.158702
     12          7           0       -0.636338    3.967001   -0.437655
     13          6           0        0.128585    3.040300   -1.083197
     14          7           0       -0.280473    1.800210   -0.738845
     15          6           0        5.226657    0.279555    2.435480
     16          6           0        5.696405    0.082143    0.978888
     17          6           0        4.554751   -0.030153    0.004436
     18          6           0        3.183335    0.076742    0.166104
     19          7           0        4.731668   -0.279395   -1.365982
     20          6           0        3.516790   -0.320534   -1.984532
     21          7           0        2.541205   -0.104316   -1.078108
     22         30           0        0.510020   -0.006802   -1.248618
     23          1           0       -4.299457   -3.062801    3.511754
     24          1           0       -3.484771   -1.556737    3.053094
     25          1           0       -2.552450   -2.903382    3.744175
     26          1           0       -4.038884   -2.975893    1.021819
     27          1           0       -3.127716   -4.319284    1.692237
     28          1           0       -2.483459   -1.075919   -0.434620
     29          1           0       -0.430306   -3.880210    1.958850
     30          1           0        1.342468   -2.555335    0.670923
     31          1           0       -1.850021    3.235850    3.166571
     32          1           0       -2.796034    4.729622    3.305273
     33          1           0       -1.121411    4.797577    2.731913
     34          1           0       -3.508417    3.475881    1.265446
     35          1           0       -2.804030    5.021398    0.820120
     36          1           0       -1.857245    1.132034    0.616958
     37          1           0       -0.537679    4.973394   -0.524323
     38          1           0        0.938831    3.282473   -1.752490
     39          1           0        4.645993    1.203132    2.549973
     40          1           0        4.618439   -0.565581    2.780577
     41          1           0        6.094720    0.353694    3.098031
     42          1           0        6.320180   -0.821106    0.913404
     43          1           0        6.339691    0.924742    0.686362
     44          1           0        2.636325    0.287035    1.070872
     45          1           0        5.627923   -0.410133   -1.824071
     46          1           0        3.385046   -0.492193   -3.040874
     47          8           0       -0.059025   -0.187380   -3.240815
     48          1           0        0.159155   -0.902906   -3.869877
     49          1           0       -0.752250    0.393861   -3.611992
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554599   0.000000
     3  C    2.539222   1.502285   0.000000
     4  C    3.563861   2.639883   1.384995   0.000000
     5  N    3.292995   2.554431   1.403225   2.206982   0.000000
     6  C    4.417745   3.693799   2.260603   2.211381   1.363344
     7  N    4.575346   3.765572   2.285293   1.409918   2.215538
     8  C    6.995958   7.589811   7.100984   6.442929   7.594699
     9  C    6.979367   7.296763   6.755277   5.882472   7.417944
    10  C    6.795153   6.850496   6.042633   4.993118   6.581517
    11  C    5.825372   5.697814   4.759900   3.654514   5.271056
    12  N    7.978415   7.904223   6.924462   5.761905   7.306002
    13  C    7.873717   7.588497   6.427692   5.192485   6.660726
    14  N    6.631188   6.268456   5.082102   3.846014   5.349144
    15  C    9.117504   9.135621   7.883371   7.606420   6.878001
    16  C    9.711318   9.489612   8.116656   7.689489   7.112880
    17  C    8.905891   8.521953   7.079865   6.500936   6.190099
    18  C    7.682740   7.314014   5.872921   5.220340   5.120246
    19  N    9.550324   8.957659   7.468239   6.769798   6.646493
    20  C    8.868446   8.147138   6.644956   5.799915   6.004883
    21  N    7.670538   7.057841   5.564664   4.697010   4.999424
    22  Zn   6.390832   5.683083   4.260904   3.089443   4.198547
    23  H    1.095265   2.184140   3.476913   4.511069   4.266153
    24  H    1.096204   2.202256   2.814553   3.457361   3.682256
    25  H    1.097145   2.210790   2.829950   3.959833   3.098012
    26  H    2.180607   1.095184   2.124644   2.813919   3.411643
    27  H    2.184743   1.098476   2.142991   3.405912   2.782132
    28  H    3.950510   3.068829   2.217305   1.078221   3.263196
    29  H    3.389928   2.838609   2.152510   3.188959   1.014661
    30  H    5.304163   4.668655   3.295325   3.260494   2.163871
    31  H    6.081346   6.765804   6.306345   5.797789   6.734707
    32  H    7.404674   8.132250   7.812872   7.244082   8.384783
    33  H    7.789519   8.349618   7.723213   7.016281   8.063288
    34  H    6.387170   6.717779   6.362499   5.567770   7.196793
    35  H    8.015357   8.293720   7.755012   6.813050   8.443344
    36  H    4.761008   4.664580   3.833980   2.852953   4.482136
    37  H    8.896694   8.879202   7.928861   6.772947   8.305962
    38  H    8.784840   8.413558   7.167343   5.913854   7.278401
    39  H    8.921503   9.030878   7.799791   7.423528   6.945517
    40  H    8.274482   8.310748   7.115400   6.995235   6.032219
    41  H    9.942939  10.040253   8.839211   8.635095   7.790108
    42  H   10.108907   9.820667   8.462642   8.144579   7.345755
    43  H   10.631546  10.422794   9.031850   8.503884   8.096978
    44  H    6.991580   6.812505   5.451733   4.892258   4.739344
    45  H   10.499377   9.870738   8.383656   7.707794   7.520114
    46  H    9.374730   8.511811   7.025498   6.107444   6.490932
    47  O    7.550659   6.542531   5.258930   3.997067   5.452265
    48  H    7.990275   6.850159   5.584219   4.440312   5.697693
    49  H    7.804364   6.826340   5.661672   4.334149   6.055665
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349141   0.000000
     8  C    7.310335   6.593858   0.000000
     9  C    7.068354   6.117039   1.553551   0.000000
    10  C    6.021380   4.990041   2.545883   1.504100   0.000000
    11  C    4.686328   3.613041   3.458521   2.635082   1.384493
    12  N    6.519700   5.472400   3.448836   2.564136   1.403348
    13  C    5.703123   4.650934   4.517850   3.700946   2.261542
    14  N    4.450028   3.343628   4.554870   3.766136   2.285574
    15  C    5.916655   6.402899   8.270331   8.734429   7.746506
    16  C    5.973066   6.354877   8.940695   9.166077   7.996690
    17  C    4.929656   5.125647   8.294907   8.296042   7.006725
    18  C    3.846445   3.883898   7.130291   7.066476   5.772900
    19  N    5.317779   5.368666   9.089294   8.874139   7.475475
    20  C    4.646581   4.441021   8.567813   8.152469   6.694202
    21  N    3.643569   3.342414   7.343127   6.976186   5.553743
    22  Zn   3.043980   2.037900   6.316510   5.662323   4.248125
    23  H    5.455835   5.608132   7.655499   7.651484   7.613944
    24  H    4.561252   4.480099   5.952425   5.949858   5.881591
    25  H    4.247882   4.691035   7.205783   7.376650   7.146320
    26  H    4.372406   4.141210   7.642281   7.169884   6.784604
    27  H    4.052777   4.368901   8.654991   8.387659   7.902432
    28  H    3.237099   2.185921   6.160001   5.383912   4.552455
    29  H    2.118921   3.189585   8.281724   8.232293   7.463289
    30  H    1.078279   2.167010   7.832640   7.687162   6.571319
    31  H    6.543448   5.965800   1.096093   2.200437   2.819817
    32  H    8.218085   7.523632   1.095316   2.183073   3.481999
    33  H    7.633368   6.960615   1.096809   2.207559   2.835353
    34  H    7.021289   6.051218   2.176008   1.095828   2.126814
    35  H    8.039845   7.024824   2.184460   1.098043   2.142358
    36  H    4.128282   3.118584   3.720434   3.057114   2.215989
    37  H    7.507222   6.477393   3.641528   2.852276   2.152814
    38  H    6.193420   5.198033   5.440334   4.676116   3.295656
    39  H    5.985940   6.291261   7.337418   7.859487   6.939703
    40  H    5.187710   5.848385   8.198337   8.670906   7.712670
    41  H    6.899872   7.455142   9.016026   9.593623   8.679976
    42  H    6.254040   6.793715   9.923909  10.134957   8.944809
    43  H    6.916172   7.167228   9.228233   9.452501   8.289655
    44  H    3.606491   3.689288   6.321233   6.417379   5.249023
    45  H    6.209265   6.306117  10.034629   9.817743   8.412325
    46  H    5.165049   4.830460   9.195518   8.622436   7.129591
    47  O    4.459496   3.365058   7.653257   6.655063   5.252655
    48  H    4.730563   3.798486   8.611644   7.617942   6.225662
    49  H    5.171624   3.959280   7.488274   6.339383   5.002248
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.206522   0.000000
    13  C    2.211772   1.364040   0.000000
    14  N    1.409499   2.216380   1.350456   0.000000
    15  C    7.165337   7.498458   6.781824   6.535841   0.000000
    16  C    7.344381   7.563224   6.633514   6.451778   1.543145
    17  C    6.239515   6.566589   5.495596   5.223226   2.541132
    18  C    4.915833   5.485303   4.435643   3.973317   3.060452
    19  N    6.664269   6.907181   5.682316   5.462565   3.874087
    20  C    5.792788   6.166382   4.856701   4.524213   4.777055
    21  N    4.582290   5.204093   3.963505   3.421138   4.438953
    22  Zn   3.058501   4.214607   3.075336   2.037165   5.991765
    23  H    6.724716   8.856319   8.830004   7.607148  10.152663
    24  H    5.033621   7.128154   7.162262   5.992948   8.924259
    25  H    6.165840   8.268092   8.112880   6.883540   8.506367
    26  H    5.691226   7.868365   7.615345   6.327460   9.922028
    27  H    6.709811   8.911000   8.512932   7.173922   9.565421
    28  H    3.300000   5.370559   4.917996   3.635631   8.337906
    29  H    6.187976   8.207582   7.580229   6.290245   7.037901
    30  H    5.290721   6.905468   5.988454   4.857176   5.122225
    31  H    3.301743   3.872732   4.691871   4.447113   7.704126
    32  H    4.428132   4.388096   5.537678   5.591457   9.215379
    33  H    3.832032   3.312297   4.382416   4.662354   7.797331
    34  H    2.853084   3.374995   4.351280   4.152671   9.374807
    35  H    3.444555   2.718940   4.018407   4.378900   9.465009
    36  H    1.077551   3.261880   3.236592   2.184232   7.363112
    37  H    3.188766   1.014925   2.119694   3.190811   8.001258
    38  H    3.261897   2.162991   1.078471   2.170549   6.703884
    39  H    6.504304   6.668427   6.081290   5.953394   1.096939
    40  H    6.997477   7.649444   6.934689   6.479401   1.096939
    41  H    8.168969   8.418087   7.765003   7.580047   1.094533
    42  H    8.200238   8.552454   7.565231   7.291766   2.173467
    43  H    7.782243   7.693096   6.795937   6.828194   2.171295
    44  H    4.425080   5.150547   4.302237   3.751331   2.927803
    45  H    7.637817   7.766750   6.534301   6.400974   4.333642
    46  H    6.224880   6.544669   5.188020   4.898008   5.829029
    47  O    4.228277   5.044788   3.886957   3.203031   7.770250
    48  H    5.172979   6.010737   4.828602   4.159744   8.175287
    49  H    4.130037   4.780919   3.764880   3.233475   8.504840
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505171   0.000000
    18  C    2.641244   1.385043   0.000000
    19  N    2.561219   1.404089   2.207137   0.000000
    20  C    3.700639   2.262229   2.212296   1.363900   0.000000
    21  N    3.771112   2.287306   1.411798   2.216224   1.349119
    22  Zn   5.645201   4.234448   3.025729   4.232067   3.111377
    23  H   10.780693   9.994761   8.777374  10.634889   9.940972
    24  H    9.554175   8.732623   7.447591   9.416459   8.713653
    25  H    9.198032   8.529561   7.388029   9.276712   8.736411
    26  H   10.204376   9.141282   7.887413   9.481312   8.554373
    27  H    9.886685   8.959108   7.841141   9.351113   8.582430
    28  H    8.381485   7.129012   5.813954   7.318466   6.243063
    29  H    7.361872   6.594958   5.650647   7.118030   6.618242
    30  H    5.099794   4.139990   3.251379   4.562407   4.095541
    31  H    8.466427   7.854106   6.657135   8.730384   8.245265
    32  H    9.956539   9.358687   8.201009  10.177287   9.661153
    33  H    8.472959   7.935044   6.884803   8.765096   8.363781
    34  H    9.814700   8.882404   7.585661   9.430032   8.621407
    35  H    9.832540   8.962989   7.792683   9.469117   8.738139
    36  H    7.634848   6.545194   5.169561   7.024098   6.144751
    37  H    8.065221   7.158765   6.188687   7.487737   6.826171
    38  H    6.351146   5.209142   4.358385   5.217461   4.436370
    39  H    2.197338   2.830031   3.015121   4.188071   4.915119
    40  H    2.197189   2.828020   3.050831   4.157965   4.896932
    41  H    2.173284   3.476948   4.141142   4.710215   5.738706
    42  H    1.099655   2.137421   3.347295   2.830623   4.062955
    43  H    1.099710   2.136084   3.309434   2.871899   4.080828
    44  H    3.068311   2.217713   1.077984   3.263366   3.237260
    45  H    2.846682   2.153954   3.189647   1.014993   2.119117
    46  H    4.672336   3.294784   3.263293   2.159614   1.078277
    47  O    7.141675   5.642988   4.710601   5.145309   3.792418
    48  H    7.425765   5.923957   5.137559   5.250346   3.894534
    49  H    7.922026   6.436039   5.464742   5.964158   4.624250
                   21         22         23         24         25
    21  N    0.000000
    22  Zn   2.040661   0.000000
    23  H    8.752949   7.425048   0.000000
    24  H    7.449077   6.071687   1.772657   0.000000
    25  H    7.552119   6.534285   1.769595   1.777715   0.000000
    26  H    7.480189   5.887522   2.505040   2.539119   3.102574
    27  H    7.587979   6.362330   2.502472   3.100175   2.558546
    28  H    5.158037   3.281237   4.776967   3.660323   4.561437
    29  H    5.684221   5.116185   4.248529   3.990696   2.940251
    30  H    3.240921   3.297366   6.337126   5.474868   4.973571
    31  H    6.961097   5.964770   6.766971   5.064994   6.206222
    32  H    8.430131   7.355381   7.938815   6.329002   7.649492
    33  H    7.208299   6.448896   8.514322   6.787189   7.897931
    34  H    7.409992   5.881958   6.958880   5.340739   6.910352
    35  H    7.645113   6.367527   8.650750   6.980075   8.450771
    36  H    4.873210   3.221997   5.651627   3.976568   5.152415
    37  H    5.964005   5.140490   9.747888   8.007863   9.182754
    38  H    3.806932   3.355160   9.768031   8.128951   8.981491
    39  H    4.393464   5.744520   9.957122   8.601124   8.373001
    40  H    4.406485   5.781501   9.289758   8.168150   7.603650
    41  H    5.502487   7.086056  10.949087   9.768235   9.262807
    42  H    4.331346   6.252631  11.160345  10.062629   9.543202
    43  H    4.312865   6.212648  11.707895  10.405730  10.152582
    44  H    2.186393   3.160308   8.079875   6.693020   6.651969
    45  H    3.190268   5.165922  11.578451  10.399165  10.204908
    46  H    2.171398   3.422508  10.420967   9.244679   9.332984
    47  O    3.383105   2.079728   8.476231   7.295489   7.898349
    48  H    3.755780   2.792330   8.890042   7.850683   8.326374
    49  H    4.185164   2.709131   8.676344   7.462900   8.259887
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.756242   0.000000
    28  H    2.854902   3.931667   0.000000
    29  H    3.836360   2.745886   4.219975   0.000000
    30  H    5.409154   4.912957   4.248366   2.560621   0.000000
    31  H    6.926531   7.802961   5.653421   7.356119   7.068102
    32  H    8.132269   9.197532   6.912945   9.029880   8.782802
    33  H    8.477199   9.392727   6.810290   8.739521   8.023945
    34  H    6.478128   7.816117   4.965848   8.004227   7.762739
    35  H    8.094579   9.386890   6.233331   9.282774   8.638437
    36  H    4.668890   5.699754   2.524483   5.381396   4.882394
    37  H    8.822707   9.898247   6.355179   9.195868   7.851454
    38  H    8.464136   9.283839   5.696002   8.182457   6.333708
    39  H    9.758412   9.574097   8.057975   7.208231   5.345108
    40  H    9.157078   8.676272   7.812483   6.095230   4.375129
    41  H   10.866772  10.433901   9.386616   7.861274   6.077598
    42  H   10.581355  10.104780   8.909891   7.484660   5.276738
    43  H   11.092444  10.869378   9.116316   8.398788   6.089615
    44  H    7.430176   7.404622   5.507843   5.249634   3.148506
    45  H   10.398527  10.213084   8.256413   7.940658   5.402963
    46  H    8.819807   8.914317   6.447686   7.143725   4.712337
    47  O    6.464142   7.129130   3.813412   6.388377   4.782581
    48  H    6.771226   7.308370   4.337549   6.571595   4.974898
    49  H    6.605257   7.482741   3.905513   7.028912   5.606153
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.773566   0.000000
    33  H    1.777299   1.771361   0.000000
    34  H    2.534199   2.498050   3.097612   0.000000
    35  H    3.099056   2.502236   2.556610   1.755876   0.000000
    36  H    3.305543   4.588137   4.295426   2.939477   4.008095
    37  H    4.285324   4.452571   3.312812   3.777711   2.635559
    38  H    5.654824   6.451700   5.162364   5.378044   4.863249
    39  H    6.834496   8.269847   6.798241   8.562114   8.548356
    40  H    7.512712   9.126275   7.855680   9.201892   9.494776
    41  H    8.451652   9.911468   8.482610  10.262877  10.303595
    42  H    9.396161  10.937869   9.500203  10.732630  10.834886
    43  H    8.863636  10.237054   8.651657  10.189646  10.020385
    44  H    5.763226   7.364758   6.101199   6.925638   7.216269
    45  H    9.701512  11.121614   9.665957  10.398025  10.372612
    46  H    8.935133  10.283321   9.034096   9.044879   9.143939
    47  O    7.482029   8.632462   7.851875   6.754567   7.152455
    48  H    8.407002   9.588602   8.815837   7.680911   8.116274
    49  H    7.431751   8.415726   7.731373   6.394115   6.728114
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.218983   0.000000
    38  H    4.249319   2.558846   0.000000
    39  H    6.784815   7.108912   6.047966   0.000000
    40  H    7.035455   8.257612   6.992548   1.783895   0.000000
    41  H    8.366318   8.857301   7.660841   1.766556   1.767837
    42  H    8.412664   9.092499   7.273601   3.094964   2.539202
    43  H    8.199851   8.071900   6.377788   2.533607   3.093462
    44  H    4.594805   5.880554   4.452584   2.658146   2.752966
    45  H    8.022757   8.287723   5.968923   4.764354   4.716566
    46  H    6.595413   7.182858   4.678889   5.976762   5.951129
    47  O    4.456104   5.851669   3.905216   7.589727   7.634060
    48  H    5.323395   6.797736   4.754852   8.110585   8.014209
    49  H    4.432824   5.527375   3.829045   8.231996   8.404151
                   41         42         43         44         45
    41  H    0.000000
    42  H    2.490699   0.000000
    43  H    2.490432   1.760658   0.000000
    44  H    4.009278   3.850138   3.777491   0.000000
    45  H    5.002841   2.853400   2.931003   4.220946   0.000000
    46  H    6.763431   4.935535   4.962854   4.251380   2.553006
    47  O    8.851119   7.638940   7.589671   5.106919   5.864994
    48  H    9.239140   7.800302   7.892949   5.653612   5.859656
    49  H    9.586814   8.483786   8.309832   5.781268   6.674554
                   46         47         48         49
    46  H    0.000000
    47  O    3.463310   0.000000
    48  H    3.355936   0.977394   0.000000
    49  H    4.269483   0.977841   1.605854   0.000000
 Stoichiometry    C15H26N6OZn(2+)
 Framework group  C1[X(C15H26N6OZn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.353971   -3.139464    1.730956
      2          6           0       -3.809748   -3.552264    0.334462
      3          6           0       -2.466086   -2.946472    0.043860
      4          6           0       -2.086366   -1.834170   -0.688813
      5          7           0       -1.272800   -3.426358    0.604948
      6          6           0       -0.234288   -2.632041    0.218608
      7          7           0       -0.695038   -1.639225   -0.570192
      8          6           0       -3.121448    3.712320    2.421876
      9          6           0       -3.293319    3.705887    0.877874
     10          6           0       -2.123058    3.085191    0.165452
     11          6           0       -1.816451    1.765979   -0.121765
     12          7           0       -1.026806    3.817192   -0.315996
     13          6           0       -0.113770    2.965778   -0.865603
     14          7           0       -0.562430    1.696291   -0.761502
     15          6           0        4.106683   -0.183942    3.407590
     16          6           0        4.901209   -0.219556    2.085185
     17          6           0        4.015288   -0.219478    0.868351
     18          6           0        2.641151   -0.127216    0.721447
     19          7           0        4.506292   -0.315325   -0.443592
     20          6           0        3.466161   -0.283889   -1.325274
     21          7           0        2.304609   -0.166941   -0.649077
     22         30           0        0.364454   -0.045142   -1.269772
     23          1           0       -5.334914   -3.597399    1.897248
     24          1           0       -4.471384   -2.052064    1.804690
     25          1           0       -3.691324   -3.469913    2.540542
     26          1           0       -4.514297   -3.234956   -0.441651
     27          1           0       -3.750177   -4.647212    0.269713
     28          1           0       -2.710762   -1.189383   -1.286258
     29          1           0       -1.195744   -4.248383    1.194755
     30          1           0        0.793881   -2.793712    0.500420
     31          1           0       -3.015065    2.693397    2.811617
     32          1           0       -4.001406    4.165244    2.891183
     33          1           0       -2.242059    4.291633    2.728568
     34          1           0       -4.200161    3.148154    0.618239
     35          1           0       -3.447925    4.731537    0.517545
     36          1           0       -2.391712    0.886126    0.114986
     37          1           0       -0.933829    4.826688   -0.267591
     38          1           0        0.822267    3.278495   -1.300509
     39          1           0        3.494403    0.722871    3.485551
     40          1           0        3.455048   -1.060427    3.509683
     41          1           0        4.798463   -0.186462    4.255786
     42          1           0        5.543785   -1.111742    2.066737
     43          1           0        5.575018    0.648461    2.041713
     44          1           0        1.897234   -0.017224    1.493805
     45          1           0        5.486243   -0.396939   -0.695080
     46          1           0        3.583223   -0.336653   -2.395878
     47          8           0        0.269958   -0.001442   -3.346892
     48          1           0        0.642301   -0.643225   -3.983110
     49          1           0       -0.333119    0.619486   -3.801777
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1987152      0.1517013      0.1183831
 Standard basis: LANL2DZ (5D, 7F)
 There are   270 symmetry adapted cartesian basis functions of A   symmetry.
 There are   268 symmetry adapted basis functions of A   symmetry.
   268 basis functions,   693 primitive gaussians,   270 cartesian basis functions
    88 alpha electrons       88 beta electrons
       nuclear repulsion energy      2015.9239792462 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12816 LenP2D=   49883.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   268 RedAO= T EigKep=  1.59D-03  NBF=   268
 NBsUse=   268 1.00D-06 EigRej= -1.00D+00 NBFU=   268
 Initial guess from the checkpoint file:  "crystal_high_re_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999962   -0.008137   -0.001608    0.002533 Ang=  -0.99 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1056.08984507     A.U. after   11 cycles
            NFock= 11  Conv=0.36D-08     -V/T= 1.9603
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12816 LenP2D=   49883.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000157998    0.000106782    0.000355351
      3        6           0.000167105   -0.000084194    0.000435989
      4        6           0.000231476    0.000376486    0.000122777
      5        7           0.000066760   -0.000506096   -0.000469767
      6        6           0.000255608    0.000294192   -0.000238779
      7        7          -0.000704115   -0.000533019    0.000079183
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000154738   -0.000043584    0.000355691
     10        6           0.000174701    0.000663747   -0.000403644
     11        6           0.000179512   -0.000375986    0.001010076
     12        7          -0.000519264   -0.000269548   -0.000089448
     13        6           0.000596809   -0.000501708    0.000504296
     14        7          -0.000729226    0.001292685   -0.000712509
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000016700    0.000096554   -0.000150734
     17        6           0.000025294    0.000172685   -0.000081634
     18        6          -0.000272893    0.000266745    0.000181314
     19        7           0.000239368   -0.000424540    0.000162505
     20        6          -0.000389529    0.000702534   -0.000022217
     21        7           0.000746939   -0.000136179   -0.000557650
     22       30           0.001650844   -0.000794976    0.000691011
     23        1           0.000114332    0.000006604   -0.000016263
     24        1           0.000048995    0.000072150   -0.000026487
     25        1           0.000018704    0.000007978    0.000071534
     26        1           0.000010880    0.000197282   -0.000081269
     27        1          -0.000010045    0.000101874   -0.000002489
     28        1          -0.000148737   -0.000338809   -0.000235401
     29        1          -0.000060407    0.000007050   -0.000040110
     30        1          -0.000036407    0.000083434    0.000206284
     31        1           0.000031550   -0.000107134    0.000053522
     32        1           0.000072363   -0.000042345   -0.000012348
     33        1          -0.000007681   -0.000054314    0.000011899
     34        1          -0.000061047   -0.000036568   -0.000075738
     35        1           0.000049933    0.000017973    0.000123350
     36        1          -0.000236498    0.000106610   -0.000494930
     37        1          -0.000046758   -0.000077147   -0.000023058
     38        1          -0.000151773    0.000121538   -0.000062163
     39        1          -0.000042522    0.000022192   -0.000053151
     40        1          -0.000041405   -0.000039570   -0.000018715
     41        1          -0.000046467   -0.000030705   -0.000072279
     42        1          -0.000066418    0.000006719    0.000090431
     43        1           0.000041091   -0.000035548   -0.000002070
     44        1           0.000001568   -0.000198050   -0.000048773
     45        1          -0.000055090   -0.000040274   -0.000014083
     46        1          -0.000041794   -0.000058251    0.000016387
     47        8          -0.001515535   -0.000379291   -0.000869755
     48        1           0.000181775   -0.000580343    0.000790423
     49        1           0.000667278    0.000909563   -0.000385814
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001650844 RMS     0.000371650

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001188554 RMS     0.000189943
 Search for a local minimum.
 Step number  11 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    9   10   11
 DE= -2.25D-04 DEPred=-1.61D-04 R= 1.39D+00
 TightC=F SS=  1.41D+00  RLast= 3.38D-01 DXNew= 3.0333D+00 1.0129D+00
 Trust test= 1.39D+00 RLast= 3.38D-01 DXMaxT set to 1.80D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00117   0.00230   0.00230   0.00231   0.00378
     Eigenvalues ---    0.00725   0.00767   0.00948   0.01091   0.01363
     Eigenvalues ---    0.01390   0.01457   0.01526   0.01590   0.01713
     Eigenvalues ---    0.01846   0.01860   0.01870   0.01933   0.01956
     Eigenvalues ---    0.02001   0.02090   0.02121   0.02150   0.02263
     Eigenvalues ---    0.02294   0.02309   0.02580   0.02880   0.03945
     Eigenvalues ---    0.04057   0.04200   0.04525   0.04911   0.05271
     Eigenvalues ---    0.05305   0.05332   0.05358   0.05362   0.05376
     Eigenvalues ---    0.05556   0.05560   0.05572   0.06705   0.07612
     Eigenvalues ---    0.08794   0.09342   0.09392   0.09443   0.09471
     Eigenvalues ---    0.11137   0.11661   0.11842   0.12808   0.12874
     Eigenvalues ---    0.12921   0.14267   0.15986   0.15994   0.15997
     Eigenvalues ---    0.15997   0.15999   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16001
     Eigenvalues ---    0.16004   0.16009   0.16035   0.16061   0.16159
     Eigenvalues ---    0.16357   0.17364   0.19067   0.20635   0.22090
     Eigenvalues ---    0.22743   0.22775   0.22886   0.23409   0.23524
     Eigenvalues ---    0.23588   0.24170   0.24838   0.24860   0.25272
     Eigenvalues ---    0.25406   0.27420   0.27476   0.28041   0.31853
     Eigenvalues ---    0.31976   0.32302   0.33709   0.33721   0.33770
     Eigenvalues ---    0.33785   0.33843   0.33907   0.34022   0.34024
     Eigenvalues ---    0.34091   0.34106   0.34158   0.34210   0.34244
     Eigenvalues ---    0.34272   0.34424   0.35742   0.36131   0.36196
     Eigenvalues ---    0.36326   0.36344   0.36395   0.39278   0.39735
     Eigenvalues ---    0.40653   0.42763   0.42883   0.43048   0.45345
     Eigenvalues ---    0.45420   0.45525   0.45559   0.45578   0.45717
     Eigenvalues ---    0.48757   0.49534   0.49673   0.50325   0.53340
     Eigenvalues ---    0.54358   0.55120   0.555661000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    11   10    9    8    7
 RFO step:  Lambda=-2.98758231D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.47687   -0.44565   -0.21888    0.17591    0.01176
 Iteration  1 RMS(Cart)=  0.03495546 RMS(Int)=  0.00050860
 Iteration  2 RMS(Cart)=  0.00076064 RMS(Int)=  0.00003239
 Iteration  3 RMS(Cart)=  0.00000040 RMS(Int)=  0.00003238
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39531   0.00022   0.00000   0.00000   0.00000  -6.39531
    Y1       -5.00416   0.00024  -0.00001   0.00000   0.00000  -5.00416
    Z1        5.81251   0.00014   0.00000   0.00000   0.00000   5.81251
    X8       -3.86644   0.00030   0.00000   0.00000   0.00000  -3.86644
    Y8        7.95278  -0.00027   0.00001   0.00000   0.00000   7.95278
    Z8        5.10349   0.00010   0.00000   0.00000   0.00000   5.10349
   X15        9.87695  -0.00012   0.00001   0.00000   0.00000   9.87695
   Y15        0.52828  -0.00002   0.00000   0.00000   0.00000   0.52828
   Z15        4.60239  -0.00024   0.00000   0.00000   0.00000   4.60239
    R1        2.93777  -0.00016   0.00065  -0.00057   0.00008   2.93784
    R2        2.06975  -0.00010   0.00011  -0.00009   0.00000   2.06975
    R3        2.07153   0.00007  -0.00025   0.00004  -0.00020   2.07133
    R4        2.07330   0.00006  -0.00003   0.00008   0.00007   2.07338
    R5        2.83891   0.00014  -0.00016   0.00045   0.00033   2.83924
    R6        2.06960   0.00008  -0.00010   0.00017   0.00007   2.06966
    R7        2.07582  -0.00010   0.00006  -0.00016  -0.00010   2.07572
    R8        2.61726   0.00011  -0.00062   0.00024  -0.00036   2.61690
    R9        2.65171   0.00004   0.00076   0.00021   0.00095   2.65266
   R10        2.66436  -0.00014  -0.00021   0.00013  -0.00004   2.66431
   R11        2.03754   0.00003  -0.00003   0.00012   0.00009   2.03763
   R12        2.57635   0.00018  -0.00030  -0.00007  -0.00035   2.57599
   R13        1.91743  -0.00004   0.00004  -0.00004   0.00000   1.91743
   R14        2.54951  -0.00004   0.00042   0.00003   0.00047   2.54997
   R15        2.03765  -0.00004  -0.00001   0.00002   0.00001   2.03767
   R16        3.85107   0.00051  -0.00156   0.00032  -0.00120   3.84987
   R17        2.93579  -0.00010   0.00032   0.00003   0.00037   2.93615
   R18        2.07132   0.00012  -0.00018   0.00009  -0.00012   2.07120
   R19        2.06985  -0.00008   0.00015  -0.00009   0.00009   2.06994
   R20        2.07267  -0.00004   0.00007  -0.00011  -0.00007   2.07260
   R21        2.84234   0.00026  -0.00028   0.00103   0.00072   2.84306
   R22        2.07081   0.00007  -0.00001   0.00024   0.00022   2.07104
   R23        2.07500  -0.00004  -0.00012  -0.00014  -0.00026   2.07474
   R24        2.61631   0.00026  -0.00009   0.00014   0.00006   2.61637
   R25        2.65194  -0.00032   0.00031  -0.00051  -0.00021   2.65173
   R26        2.66357   0.00040  -0.00166   0.00076  -0.00091   2.66266
   R27        2.03628  -0.00018  -0.00006   0.00008   0.00003   2.03631
   R28        2.57766   0.00021  -0.00007   0.00019   0.00009   2.57775
   R29        1.91793  -0.00008   0.00010  -0.00019  -0.00009   1.91784
   R30        2.55199  -0.00035   0.00085  -0.00050   0.00035   2.55235
   R31        2.03802  -0.00005  -0.00011   0.00011   0.00000   2.03801
   R32        3.84968   0.00119  -0.00308   0.00335   0.00025   3.84994
   R33        2.91612   0.00009   0.00002  -0.00002   0.00001   2.91613
   R34        2.07291   0.00004  -0.00002   0.00005   0.00000   2.07292
   R35        2.07291   0.00005  -0.00002   0.00009   0.00009   2.07301
   R36        2.06837  -0.00008   0.00005  -0.00013  -0.00007   2.06829
   R37        2.84436   0.00001   0.00022  -0.00045  -0.00023   2.84414
   R38        2.07805  -0.00005  -0.00008   0.00000  -0.00008   2.07797
   R39        2.07815   0.00000   0.00003   0.00001   0.00004   2.07819
   R40        2.61735   0.00001   0.00002  -0.00031  -0.00031   2.61704
   R41        2.65334   0.00007   0.00018   0.00011   0.00028   2.65362
   R42        2.66791  -0.00007  -0.00026  -0.00019  -0.00044   2.66747
   R43        2.03709  -0.00008  -0.00002   0.00000  -0.00002   2.03707
   R44        2.57740   0.00024  -0.00015   0.00010  -0.00005   2.57735
   R45        1.91806  -0.00004   0.00001  -0.00004  -0.00003   1.91802
   R46        2.54947  -0.00036   0.00041  -0.00018   0.00023   2.54970
   R47        2.03765   0.00000   0.00002   0.00005   0.00007   2.03771
   R48        3.85629   0.00019  -0.00104  -0.00120  -0.00224   3.85405
   R49        3.93012   0.00063   0.01340   0.00547   0.01887   3.94898
   R50        1.84701  -0.00004   0.00039   0.00009   0.00048   1.84749
   R51        1.84785   0.00021  -0.00013  -0.00020  -0.00033   1.84752
    A1        1.91654   0.00001   0.00014  -0.00012   0.00004   1.91659
    A2        1.94048  -0.00006  -0.00016  -0.00034  -0.00051   1.93997
    A3        1.95136   0.00007  -0.00042   0.00007  -0.00036   1.95100
    A4        1.88452   0.00004  -0.00008   0.00027   0.00021   1.88473
    A5        1.87860  -0.00005   0.00014   0.00017   0.00031   1.87892
    A6        1.89002  -0.00002   0.00039  -0.00002   0.00035   1.89036
    A7        1.96038   0.00023  -0.00017   0.00076   0.00070   1.96108
    A8        1.91182  -0.00002  -0.00011  -0.00014  -0.00028   1.91154
    A9        1.91412  -0.00009   0.00029  -0.00069  -0.00043   1.91369
   A10        1.89808  -0.00018   0.00125  -0.00017   0.00105   1.89913
   A11        1.91989  -0.00002  -0.00103  -0.00001  -0.00106   1.91882
   A12        1.85659   0.00008  -0.00022   0.00021   0.00000   1.85659
   A13        2.30689  -0.00043   0.00227  -0.00064   0.00162   2.30851
   A14        2.14760   0.00046  -0.00190   0.00090  -0.00100   2.14660
   A15        1.82661  -0.00003  -0.00007  -0.00023  -0.00032   1.82629
   A16        1.91462   0.00004   0.00026  -0.00023   0.00007   1.91469
   A17        2.23270  -0.00019   0.00060  -0.00039   0.00014   2.23284
   A18        2.13577   0.00015  -0.00068   0.00059  -0.00016   2.13561
   A19        1.91263  -0.00005  -0.00012   0.00050   0.00039   1.91302
   A20        2.18227  -0.00002  -0.00036  -0.00034  -0.00071   2.18156
   A21        2.18816   0.00008   0.00051  -0.00014   0.00037   2.18853
   A22        1.91164  -0.00001  -0.00005  -0.00053  -0.00054   1.91110
   A23        2.17114  -0.00008   0.00065   0.00014   0.00077   2.17191
   A24        2.20035   0.00009  -0.00062   0.00042  -0.00023   2.20012
   A25        1.85923   0.00005  -0.00006   0.00049   0.00037   1.85960
   A26        2.20472   0.00022   0.00103   0.00142   0.00230   2.20702
   A27        2.21277  -0.00027   0.00048  -0.00107  -0.00070   2.21208
   A28        1.93936  -0.00001  -0.00020   0.00005  -0.00015   1.93921
   A29        1.91630   0.00006   0.00015   0.00039   0.00051   1.91681
   A30        1.94851   0.00001  -0.00049  -0.00037  -0.00085   1.94765
   A31        1.88601  -0.00002   0.00003  -0.00024  -0.00023   1.88578
   A32        1.88994  -0.00002   0.00052  -0.00017   0.00038   1.89032
   A33        1.88169  -0.00002   0.00002   0.00035   0.00036   1.88205
   A34        1.96749   0.00032  -0.00176   0.00020  -0.00165   1.96584
   A35        1.90618  -0.00006   0.00012  -0.00012   0.00004   1.90622
   A36        1.91542  -0.00016   0.00024  -0.00082  -0.00056   1.91487
   A37        1.89823  -0.00014   0.00111   0.00108   0.00222   1.90044
   A38        1.91727  -0.00004   0.00026   0.00001   0.00029   1.91756
   A39        1.85577   0.00005   0.00014  -0.00036  -0.00023   1.85554
   A40        2.29665  -0.00016  -0.00030  -0.00010  -0.00039   2.29626
   A41        2.15920   0.00031   0.00001   0.00117   0.00116   2.16035
   A42        1.82642  -0.00015   0.00031  -0.00121  -0.00088   1.82554
   A43        1.91590  -0.00003   0.00022   0.00020   0.00039   1.91630
   A44        2.23220   0.00006  -0.00045  -0.00006  -0.00053   2.23167
   A45        2.13450  -0.00002   0.00006   0.00010   0.00014   2.13464
   A46        1.91297   0.00023  -0.00067   0.00186   0.00117   1.91414
   A47        2.18220  -0.00013  -0.00009  -0.00102  -0.00110   2.18110
   A48        2.18798  -0.00011   0.00076  -0.00085  -0.00008   2.18790
   A49        1.91062  -0.00003   0.00010  -0.00141  -0.00129   1.90932
   A50        2.16815  -0.00012   0.00040   0.00037   0.00077   2.16892
   A51        2.20435   0.00016  -0.00051   0.00103   0.00053   2.20488
   A52        1.85885  -0.00002   0.00004   0.00057   0.00061   1.85946
   A53        2.16555  -0.00017   0.00242  -0.00011   0.00231   2.16786
   A54        2.25646   0.00018  -0.00268  -0.00099  -0.00374   2.25272
   A55        1.94698  -0.00006  -0.00009  -0.00003  -0.00010   1.94688
   A56        1.94677  -0.00003   0.00005  -0.00020  -0.00017   1.94660
   A57        1.91624  -0.00002   0.00026  -0.00035  -0.00010   1.91614
   A58        1.89900   0.00003   0.00011   0.00004   0.00016   1.89916
   A59        1.87508   0.00006  -0.00019   0.00043   0.00025   1.87533
   A60        1.87706   0.00003  -0.00015   0.00014  -0.00002   1.87704
   A61        1.97115  -0.00004  -0.00018  -0.00070  -0.00089   1.97026
   A62        1.91130  -0.00005   0.00016   0.00013   0.00032   1.91162
   A63        1.90830   0.00002  -0.00014   0.00008  -0.00009   1.90821
   A64        1.90754   0.00003   0.00035   0.00011   0.00047   1.90801
   A65        1.90566   0.00004  -0.00002   0.00009   0.00007   1.90573
   A66        1.85636   0.00001  -0.00017   0.00035   0.00019   1.85655
   A67        2.30460  -0.00011  -0.00049  -0.00049  -0.00099   2.30362
   A68        2.15262   0.00012   0.00049   0.00044   0.00095   2.15358
   A69        1.82594  -0.00001  -0.00001   0.00003   0.00002   1.82596
   A70        1.91515  -0.00006   0.00015  -0.00030  -0.00013   1.91502
   A71        2.23378   0.00007  -0.00016   0.00002  -0.00015   2.23363
   A72        2.13401   0.00000  -0.00004   0.00038   0.00033   2.13434
   A73        1.91321  -0.00006  -0.00010   0.00025   0.00014   1.91335
   A74        2.18294   0.00007  -0.00013   0.00001  -0.00011   2.18283
   A75        2.18703  -0.00001   0.00022  -0.00026  -0.00003   2.18700
   A76        1.91196  -0.00006   0.00009  -0.00063  -0.00054   1.91141
   A77        2.16268   0.00007   0.00074   0.00070   0.00142   2.16410
   A78        2.20851  -0.00001  -0.00083   0.00000  -0.00084   2.20767
   A79        1.85851   0.00020  -0.00015   0.00067   0.00048   1.85900
   A80        2.11792  -0.00045   0.00347   0.00156   0.00491   2.12283
   A81        2.30674   0.00025  -0.00335  -0.00230  -0.00569   2.30105
   A82        1.92460  -0.00009   0.00227   0.00244   0.00477   1.92937
   A83        1.92110   0.00034  -0.00301   0.00164  -0.00131   1.91979
   A84        1.91311  -0.00037   0.00344   0.00017   0.00355   1.91666
   A85        1.99074  -0.00007   0.00070   0.00236   0.00291   1.99365
   A86        1.78293   0.00012  -0.00324  -0.00160  -0.00476   1.77817
   A87        1.92648   0.00004   0.00010  -0.00538  -0.00527   1.92122
   A88        2.23828  -0.00113  -0.00621  -0.00637  -0.01263   2.22565
   A89        2.10131   0.00058   0.00197   0.00245   0.00436   2.10567
   A90        1.92741   0.00059  -0.00093   0.00233   0.00134   1.92875
    D1        3.13547  -0.00004   0.00301   0.00033   0.00335   3.13882
    D2        1.02431   0.00005   0.00162   0.00014   0.00175   1.02606
    D3       -1.00715   0.00002   0.00179   0.00036   0.00216  -1.00499
    D4        1.05102  -0.00007   0.00311   0.00029   0.00338   1.05440
    D5       -1.06014   0.00002   0.00172   0.00009   0.00178  -1.05836
    D6       -3.09160  -0.00001   0.00189   0.00031   0.00219  -3.08942
    D7       -1.06373  -0.00005   0.00302   0.00051   0.00354  -1.06019
    D8        3.10829   0.00004   0.00162   0.00031   0.00194   3.11023
    D9        1.07683   0.00001   0.00179   0.00053   0.00235   1.07918
   D10       -1.72151  -0.00008   0.00779   0.00222   0.01001  -1.71151
   D11        1.33943  -0.00001   0.01331   0.00275   0.01607   1.35550
   D12        0.39753  -0.00008   0.00840   0.00243   0.01083   0.40836
   D13       -2.82471  -0.00001   0.01392   0.00296   0.01690  -2.80782
   D14        2.42438  -0.00010   0.00828   0.00258   0.01084   2.43521
   D15       -0.79787  -0.00003   0.01379   0.00311   0.01690  -0.78096
   D16        3.06697  -0.00013   0.00117  -0.00003   0.00121   3.06818
   D17       -0.08899  -0.00016   0.00877  -0.00303   0.00577  -0.08322
   D18       -0.00477  -0.00021  -0.00349  -0.00054  -0.00400  -0.00877
   D19        3.12246  -0.00025   0.00411  -0.00353   0.00056   3.12301
   D20       -3.08087   0.00024  -0.00085  -0.00050  -0.00135  -3.08222
   D21        0.07743   0.00001  -0.00365  -0.00181  -0.00546   0.07198
   D22       -0.00103   0.00027   0.00353  -0.00013   0.00338   0.00235
   D23       -3.12591   0.00004   0.00072  -0.00144  -0.00073  -3.12664
   D24        0.00885   0.00007   0.00223   0.00101   0.00322   0.01207
   D25       -3.01711   0.00011  -0.00945  -0.00632  -0.01586  -3.03297
   D26       -3.11932   0.00011  -0.00490   0.00382  -0.00104  -3.12036
   D27        0.13790   0.00015  -0.01657  -0.00351  -0.02012   0.11778
   D28        0.00670  -0.00024  -0.00228   0.00078  -0.00150   0.00520
   D29       -3.12364  -0.00021   0.00032  -0.00188  -0.00155  -3.12519
   D30        3.13152  -0.00001   0.00052   0.00209   0.00262   3.13413
   D31        0.00117   0.00002   0.00313  -0.00056   0.00257   0.00374
   D32       -0.00940   0.00010   0.00005  -0.00108  -0.00102  -0.01042
   D33        3.01586   0.00011   0.01190   0.00651   0.01839   3.03426
   D34        3.12070   0.00007  -0.00261   0.00163  -0.00096   3.11974
   D35       -0.13722   0.00008   0.00924   0.00922   0.01845  -0.11876
   D36        0.82109  -0.00015   0.00319  -0.01313  -0.00987   0.81123
   D37        3.03250  -0.00006   0.00353  -0.00709  -0.00356   3.02894
   D38       -1.12860  -0.00004   0.00392  -0.01262  -0.00866  -1.13725
   D39       -2.18195  -0.00014  -0.01080  -0.02207  -0.03284  -2.21479
   D40        0.02945  -0.00005  -0.01046  -0.01603  -0.02653   0.00292
   D41        2.15154  -0.00003  -0.01007  -0.02156  -0.03163   2.11991
   D42       -1.04758   0.00003  -0.00206  -0.00025  -0.00233  -1.04992
   D43        1.06454   0.00002  -0.00172   0.00117  -0.00058   1.06396
   D44        3.09254  -0.00003  -0.00135   0.00021  -0.00116   3.09138
   D45       -3.13302   0.00002  -0.00206  -0.00023  -0.00229  -3.13531
   D46       -1.02090   0.00002  -0.00172   0.00120  -0.00053  -1.02143
   D47        1.00710  -0.00004  -0.00135   0.00023  -0.00111   1.00599
   D48        1.06431   0.00000  -0.00187  -0.00069  -0.00253   1.06177
   D49       -3.10675  -0.00001  -0.00153   0.00073  -0.00078  -3.10754
   D50       -1.07876  -0.00006  -0.00116  -0.00023  -0.00136  -1.08012
   D51        1.46792  -0.00003  -0.02599  -0.03038  -0.05637   1.41155
   D52       -1.62026  -0.00008  -0.02671  -0.02651  -0.05320  -1.67346
   D53       -0.64873  -0.00007  -0.02578  -0.03111  -0.05688  -0.70562
   D54        2.54628  -0.00012  -0.02650  -0.02724  -0.05371   2.49256
   D55       -2.67323  -0.00004  -0.02671  -0.03130  -0.05803  -2.73126
   D56        0.52178  -0.00008  -0.02744  -0.02743  -0.05486   0.46692
   D57       -3.09447  -0.00006   0.00352  -0.00212   0.00145  -3.09302
   D58        0.01065   0.00021  -0.00379   0.00544   0.00164   0.01229
   D59        0.00121  -0.00001   0.00414  -0.00539  -0.00123  -0.00002
   D60        3.10632   0.00026  -0.00318   0.00216  -0.00104   3.10529
   D61        3.10194  -0.00004  -0.00291   0.00138  -0.00157   3.10036
   D62       -0.04728  -0.00001  -0.00224  -0.00039  -0.00266  -0.04994
   D63        0.00163  -0.00008  -0.00346   0.00436   0.00088   0.00251
   D64        3.13560  -0.00004  -0.00279   0.00259  -0.00021   3.13539
   D65       -0.00360   0.00008  -0.00336   0.00453   0.00114  -0.00246
   D66        3.07074   0.00001  -0.00677  -0.00323  -0.01010   3.06064
   D67       -3.11114  -0.00017   0.00347  -0.00252   0.00098  -3.11016
   D68       -0.03680  -0.00024   0.00006  -0.01028  -0.01026  -0.04706
   D69       -0.00399   0.00013   0.00149  -0.00169  -0.00020  -0.00419
   D70       -3.13368  -0.00002   0.00065  -0.00134  -0.00068  -3.13435
   D71       -3.13793   0.00009   0.00083   0.00009   0.00090  -3.13702
   D72        0.01557  -0.00006  -0.00001   0.00044   0.00042   0.01599
   D73        0.00459  -0.00013   0.00111  -0.00169  -0.00057   0.00402
   D74       -3.06503  -0.00003   0.00451   0.00656   0.01108  -3.05395
   D75        3.13397   0.00003   0.00199  -0.00206  -0.00007   3.13390
   D76        0.06435   0.00013   0.00539   0.00619   0.01157   0.07592
   D77       -0.09042   0.00016   0.00063   0.01735   0.01807  -0.07235
   D78       -2.26235  -0.00016   0.00232   0.01145   0.01379  -2.24856
   D79        1.94221  -0.00024   0.00389   0.01776   0.02168   1.96388
   D80        2.96783   0.00005  -0.00343   0.00781   0.00444   2.97227
   D81        0.79590  -0.00027  -0.00174   0.00191   0.00016   0.79606
   D82       -1.28273  -0.00035  -0.00017   0.00822   0.00805  -1.27468
   D83       -1.06593  -0.00001  -0.00062   0.00034  -0.00027  -1.06619
   D84        3.08717   0.00002  -0.00106   0.00057  -0.00049   3.08668
   D85        1.05960   0.00003  -0.00087   0.00003  -0.00085   1.05875
   D86        1.06173  -0.00003  -0.00051   0.00023  -0.00026   1.06147
   D87       -1.06836  -0.00001  -0.00095   0.00046  -0.00048  -1.06884
   D88       -3.09593   0.00000  -0.00076  -0.00008  -0.00084  -3.09677
   D89        3.14066  -0.00003  -0.00050   0.00005  -0.00046   3.14021
   D90        1.01057   0.00000  -0.00094   0.00029  -0.00068   1.00990
   D91       -1.01700   0.00001  -0.00075  -0.00026  -0.00103  -1.01803
   D92        0.06469  -0.00003  -0.00224  -0.00517  -0.00745   0.05724
   D93       -3.08485   0.00003  -0.00073  -0.00875  -0.00952  -3.09436
   D94        2.19689  -0.00011  -0.00191  -0.00540  -0.00731   2.18958
   D95       -0.95264  -0.00004  -0.00039  -0.00897  -0.00938  -0.96202
   D96       -2.06232  -0.00006  -0.00192  -0.00486  -0.00678  -2.06910
   D97        1.07133   0.00001  -0.00040  -0.00843  -0.00885   1.06248
   D98        3.13535   0.00003  -0.00130   0.00202   0.00068   3.13603
   D99        0.01752  -0.00008   0.00116  -0.00338  -0.00220   0.01532
   D100       0.00061  -0.00003  -0.00261   0.00510   0.00247   0.00308
   D101      -3.11722  -0.00014  -0.00015  -0.00029  -0.00042  -3.11763
   D102      -3.13774   0.00008   0.00068   0.00498   0.00570  -3.13205
   D103       0.00538  -0.00001   0.00212   0.00073   0.00286   0.00824
   D104      -0.00224   0.00013   0.00184   0.00224   0.00410   0.00185
   D105       3.14087   0.00004   0.00328  -0.00202   0.00127  -3.14105
   D106       0.00122  -0.00009   0.00246  -0.01060  -0.00812  -0.00690
   D107      -3.13540  -0.00006   0.00906   0.00148   0.01064  -3.12476
   D108       3.12066   0.00002   0.00016  -0.00558  -0.00544   3.11522
   D109      -0.01596   0.00005   0.00676   0.00650   0.01332  -0.00263
   D110       0.00313  -0.00020  -0.00037  -0.00909  -0.00946  -0.00633
   D111       3.13534  -0.00002   0.00037  -0.00197  -0.00159   3.13375
   D112      -3.13999  -0.00011  -0.00181  -0.00482  -0.00662   3.13657
   D113      -0.00778   0.00007  -0.00107   0.00230   0.00125  -0.00653
   D114      -0.00264   0.00018  -0.00126   0.01189   0.01064   0.00800
   D115       3.13322   0.00014  -0.00879  -0.00200  -0.01076   3.12246
   D116      -3.13454  -0.00001  -0.00203   0.00453   0.00250  -3.13204
   D117       0.00132  -0.00005  -0.00956  -0.00936  -0.01890  -0.01758
   D118      -1.09722  -0.00007   0.01352   0.00139   0.01483  -1.08239
   D119       1.07658   0.00002   0.01466   0.00770   0.02233   1.09891
   D120       3.07186   0.00015   0.01110   0.00360   0.01467   3.08654
   D121       2.05081  -0.00003   0.02200   0.01699   0.03895   2.08976
   D122      -2.05858   0.00006   0.02315   0.02331   0.04644  -2.01213
   D123      -0.06329   0.00019   0.01959   0.01921   0.03879  -0.02450
   D124      -1.15342   0.00007   0.04740   0.04161   0.08900  -1.06441
   D125       1.77645   0.00046   0.01710   0.03164   0.04873   1.82519
   D126       3.08885   0.00027   0.04496   0.03957   0.08449  -3.10985
   D127      -0.26447   0.00066   0.01466   0.02959   0.04422  -0.22025
   D128       0.96543   0.00027   0.04593   0.04030   0.08628   1.05172
   D129      -2.38788   0.00066   0.01563   0.03033   0.04601  -2.34187
         Item               Value     Threshold  Converged?
 Maximum Force            0.001196     0.000450     NO 
 RMS     Force            0.000189     0.000300     YES
 Maximum Displacement     0.182404     0.001800     NO 
 RMS     Displacement     0.035005     0.001200     NO 
 Predicted change in Energy=-9.046597D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384250   -2.648085    3.075850
      2          6           0       -3.173805   -3.211350    1.642201
      3          6           0       -1.937854   -2.662017    0.987950
      4          6           0       -1.742266   -1.631776    0.083501
      5          7           0       -0.645220   -3.116361    1.293118
      6          6           0        0.272500   -2.383638    0.600944
      7          7           0       -0.362311   -1.456617   -0.146380
      8          6           0       -2.046030    4.208432    2.700648
      9          6           0       -2.550861    4.098213    1.235343
     10          6           0       -1.584855    3.366707    0.343607
     11          6           0       -1.354755    2.014965    0.151905
     12          7           0       -0.634437    4.005673   -0.467257
     13          6           0        0.121629    3.071194   -1.112122
     14          7           0       -0.290206    1.835837   -0.753625
     15          6           0        5.226657    0.279555    2.435480
     16          6           0        5.694300    0.103050    0.975523
     17          6           0        4.550383   -0.001372    0.003035
     18          6           0        3.178981    0.090326    0.172554
     19          7           0        4.723515   -0.221061   -1.373063
     20          6           0        3.506726   -0.254898   -1.988236
     21          7           0        2.533141   -0.074057   -1.071786
     22         30           0        0.503415    0.024858   -1.244651
     23          1           0       -4.295221   -3.072391    3.511393
     24          1           0       -3.492685   -1.557473    3.060348
     25          1           0       -2.548490   -2.901972    3.739821
     26          1           0       -4.041511   -2.964800    1.021071
     27          1           0       -3.121716   -4.307881    1.680195
     28          1           0       -2.490126   -1.029752   -0.407349
     29          1           0       -0.431251   -3.881631    1.924080
     30          1           0        1.338261   -2.541117    0.646283
     31          1           0       -1.895076    3.216522    3.141795
     32          1           0       -2.784684    4.741525    3.308947
     33          1           0       -1.099985    4.760009    2.761198
     34          1           0       -3.512363    3.572405    1.223629
     35          1           0       -2.743163    5.101644    0.833416
     36          1           0       -1.856611    1.185396    0.622124
     37          1           0       -0.533334    5.010937   -0.563161
     38          1           0        0.926853    3.304417   -1.790591
     39          1           0        4.642534    1.199234    2.563030
     40          1           0        4.622522   -0.572579    2.770549
     41          1           0        6.095763    0.348349    3.097175
     42          1           0        6.321992   -0.796370    0.896811
     43          1           0        6.332911    0.952475    0.692575
     44          1           0        2.634254    0.277019    1.083839
     45          1           0        5.618852   -0.335684   -1.837181
     46          1           0        3.370652   -0.403519   -3.047553
     47          8           0       -0.055694   -0.160563   -3.249622
     48          1           0        0.116228   -0.913956   -3.848487
     49          1           0       -0.718113    0.443194   -3.640148
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554640   0.000000
     3  C    2.539997   1.502460   0.000000
     4  C    3.561341   2.640815   1.384803   0.000000
     5  N    3.301470   2.554334   1.403730   2.206960   0.000000
     6  C    4.423450   3.694096   2.261179   2.211860   1.363157
     7  N    4.575422   3.765981   2.285176   1.409894   2.215162
     8  C    6.995958   7.579272   7.081533   6.407009   7.589203
     9  C    7.042339   7.347333   6.792473   5.900283   7.462230
    10  C    6.846948   6.890715   6.073327   5.007721   6.619264
    11  C    5.866203   5.730994   4.786766   3.667910   5.304367
    12  N    8.024187   7.936222   6.947993   5.771607   7.336375
    13  C    7.908252   7.610292   6.443716   5.198225   6.682744
    14  N    6.659094   6.287227   5.096912   3.851441   5.370237
    15  C    9.117504   9.131456   7.878985   7.599400   6.878676
    16  C    9.715976   9.490679   8.117605   7.688162   7.117231
    17  C    8.910987   8.523727   7.081406   6.500933   6.193687
    18  C    7.681408   7.308818   5.867049   5.214618   5.114980
    19  N    9.561335   8.966678   7.477064   6.776283   6.656921
    20  C    8.880195   8.157829   6.655476   5.808597   6.016137
    21  N    7.670986   7.055322   5.561460   4.694708   4.995033
    22  Zn   6.397288   5.685852   4.261878   3.090552   4.198439
    23  H    1.095263   2.184207   3.477549   4.510365   4.271438
    24  H    1.096099   2.201848   2.816443   3.454143   3.696118
    25  H    1.097183   2.210599   2.829001   3.953741   3.107211
    26  H    2.180463   1.095218   2.125594   2.818248   3.410539
    27  H    2.184422   1.098424   2.142335   3.407910   2.775352
    28  H    3.943492   3.070414   2.217240   1.078268   3.263311
    29  H    3.401237   2.837311   2.152591   3.188783   1.014660
    30  H    5.311906   4.669026   3.296101   3.260869   2.164139
    31  H    6.051082   6.723204   6.260838   5.734327   6.714547
    32  H    7.417557   8.134967   7.804908   7.218664   8.389711
    33  H    7.758655   8.312367   7.676776   6.959705   8.024915
    34  H    6.491659   6.805084   6.434489   5.613968   7.277701
    35  H    8.093071   8.363340   7.806845   6.848585   8.494015
    36  H    4.801044   4.701801   3.865620   2.870479   4.519160
    37  H    8.945991   8.913009   7.953166   6.782723   8.337342
    38  H    8.814769   8.429394   7.178104   5.916285   7.294317
    39  H    8.915947   9.021992   7.790483   7.411366   6.942433
    40  H    8.277037   8.307768   7.112099   6.989468   6.033469
    41  H    9.942320  10.035602   8.834599   8.627736   7.791001
    42  H   10.118705   9.826388   8.468412   8.148106   7.354010
    43  H   10.633309  10.421943   9.030911   8.500459   8.100024
    44  H    6.981886   6.798091   5.436110   4.878329   4.723745
    45  H   10.513844   9.883642   8.396249   7.717184   7.534556
    46  H    9.389507   8.526877   7.040336   6.119971   6.506010
    47  O    7.568266   6.554376   5.268473   4.014810   5.451675
    48  H    7.950283   6.800735   5.537698   4.407924   5.645041
    49  H    7.859321   6.876723   5.705208   4.384057   6.083819
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349387   0.000000
     8  C    7.296556   6.559974   0.000000
     9  C    7.098466   6.128217   1.553745   0.000000
    10  C    6.048343   4.999916   2.544961   1.504480   0.000000
    11  C    4.711401   3.622954   3.432966   2.635229   1.384523
    12  N    6.541168   5.478469   3.474094   2.565169   1.403237
    13  C    5.719488   4.654882   4.530924   3.702373   2.262425
    14  N    4.467153   3.348760   4.543581   3.766284   2.285519
    15  C    5.916231   6.396628   8.270331   8.747129   7.765510
    16  C    5.976608   6.354034   8.929890   9.165779   8.002305
    17  C    4.932846   5.125878   8.277212   8.291734   7.007218
    18  C    3.840788   3.877564   7.116938   7.072748   5.784295
    19  N    5.327755   5.375590   9.057719   8.853047   7.457518
    20  C    4.657854   4.450394   8.528778   8.126216   6.669161
    21  N    3.639050   3.339384   7.317088   6.969774   5.549783
    22  Zn   3.043090   2.037265   6.290258   5.663143   4.248693
    23  H    5.459777   5.608726   7.663325   7.722743   7.670915
    24  H    4.572508   4.482468   5.955489   6.017013   5.938690
    25  H    4.251965   4.687323   7.203485   7.434716   7.194387
    26  H    4.373208   4.144162   7.632705   7.221780   6.825108
    27  H    4.048233   4.368112   8.644420   8.437190   7.940258
    28  H    3.237555   2.185844   6.106999   5.384993   4.551077
    29  H    2.118947   3.189397   8.286114   8.285228   7.507803
    30  H    1.078286   2.167117   7.824976   7.717056   6.598379
    31  H    6.520437   5.916053   1.096031   2.200453   2.819335
    32  H    8.212649   7.498276   1.095365   2.183657   3.481803
    33  H    7.588287   6.902507   1.096770   2.207091   2.832161
    34  H    7.084305   6.090223   2.176292   1.095946   2.128858
    35  H    8.073271   7.045512   2.184120   1.097907   2.142801
    36  H    4.155907   3.131096   3.673539   3.056554   2.215749
    37  H    7.528894   6.483225   3.685745   2.852735   2.152073
    38  H    6.204965   5.199309   5.461365   4.677701   3.296568
    39  H    5.981969   6.280359   7.335605   7.868403   6.957309
    40  H    5.187468   5.842821   8.205641   8.696584   7.742064
    41  H    6.899661   7.448843   9.019217   9.606873   8.699686
    42  H    6.261255   6.797358   9.915930  10.138988   8.952960
    43  H    6.918572   7.164745   9.210878   9.439898   8.285006
    44  H    3.590287   3.674007   6.322590   6.442817   5.281572
    45  H    6.222704   6.315822   9.999565   9.789998   8.387904
    46  H    5.179860   4.843638   9.146166   8.583303   7.090248
    47  O    4.458321   3.376963   7.645605   6.669178   5.262249
    48  H    4.688478   3.772145   8.591007   7.621059   6.228276
    49  H    5.192220   3.992779   7.493069   6.363060   5.016819
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.205706   0.000000
    13  C    2.212034   1.364089   0.000000
    14  N    1.409019   2.215556   1.350643   0.000000
    15  C    7.179230   7.527434   6.814692   6.559587   0.000000
    16  C    7.350030   7.573968   6.650022   6.465819   1.543152
    17  C    6.241669   6.569623   5.504371   5.232511   2.540286
    18  C    4.925386   5.502859   4.459076   3.992477   3.057715
    19  N    6.653623   6.884287   5.664307   5.454533   3.874115
    20  C    5.776372   6.133113   4.825903   4.506898   4.776302
    21  N    4.580084   5.200308   3.963536   3.423479   4.436325
    22  Zn   3.060014   4.212592   3.073025   2.037298   5.993100
    23  H    6.768581   8.906738   8.867305   7.636833  10.151812
    24  H    5.078591   7.180680   7.203980   6.026342   8.932640
    25  H    6.202774   8.311358   8.145526   6.909250   8.501549
    26  H    5.724698   7.900049   7.636457   6.345703   9.920955
    27  H    6.740637   8.939423   8.530361   7.189311   9.555645
    28  H    3.297292   5.366813   4.912813   3.629209   8.327347
    29  H    6.226018   8.244352   7.606969   6.315016   7.041940
    30  H    5.315507   6.927623   6.005848   4.875383   5.126114
    31  H    3.267282   3.903490   4.709993   4.433531   7.735873
    32  H    4.409733   4.407353   5.548199   5.583004   9.211607
    33  H    3.795864   3.347936   4.398527   4.643328   7.759314
    34  H    2.868708   3.365899   4.348890   4.160228   9.417108
    35  H    3.452495   2.709175   4.014334   4.381916   9.451835
    36  H    1.077567   3.261046   3.236863   2.183892   7.367598
    37  H    3.187775   1.014878   2.119656   3.190087   8.034632
    38  H    3.262164   2.163469   1.078471   2.171005   6.745204
    39  H    6.515091   6.701131   6.119604   5.978075   1.096941
    40  H    7.020009   7.686313   6.972105   6.508085   1.096988
    41  H    8.183059   8.448479   7.798868   7.604070   1.094495
    42  H    8.209198   8.562255   7.578810   7.305725   2.173678
    43  H    7.779552   7.694880   6.806315   6.836484   2.171252
    44  H    4.449848   5.195488   4.352348   3.789281   2.923610
    45  H    7.623202   7.734837   6.507840   6.388002   4.334509
    46  H    6.197989   6.491505   5.135725   4.866076   5.828807
    47  O    4.241564   5.043215   3.878738   3.204780   7.772858
    48  H    5.171606   6.016558   4.834165   4.159895   8.187136
    49  H    4.153967   4.771320   3.741987   3.233353   8.501783
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505052   0.000000
    18  C    2.640407   1.384879   0.000000
    19  N    2.561899   1.404238   2.207142   0.000000
    20  C    3.701010   2.262445   2.212602   1.363876   0.000000
    21  N    3.770380   2.286873   1.411564   2.215878   1.349241
    22  Zn   5.646288   4.235016   3.028434   4.229209   3.106615
    23  H   10.784460   9.999222   8.775780  10.645449   9.952615
    24  H    9.565799   8.744116   7.454242   9.431175   8.727924
    25  H    9.198646   8.530595   7.381272   9.284984   8.745472
    26  H   10.207830   9.145434   7.886019   9.491347   8.565943
    27  H    9.883066   8.956561   7.830453   9.357998   8.591874
    28  H    8.377374   7.127044   5.807722   7.322786   6.249947
    29  H    7.368841   6.600265   5.646067   7.130395   6.630767
    30  H    5.106377   4.145094   3.246100   4.573878   4.107277
    31  H    8.484401   7.858155   6.658494   8.718180   8.218725
    32  H    9.942509   9.339558   8.187546  10.145024   9.623213
    33  H    8.428416   7.887006   6.842263   8.707256   8.302300
    34  H    9.841780   8.903349   7.616017   9.432013   8.615796
    35  H    9.808003   8.940141   7.786003   9.431384   8.701458
    36  H    7.636270   6.545324   5.172860   7.018330   6.136270
    37  H    8.077025   7.161564   6.207654   7.460844   6.788368
    38  H    6.374064   5.222577   4.388211   5.197881   4.400401
    39  H    2.197273   2.829049   3.014306   4.185286   4.911067
    40  H    2.197111   2.826767   3.045133   4.159722   4.898159
    41  H    2.173189   3.476234   4.138551   4.710660   5.738329
    42  H    1.099613   2.137628   3.345041   2.835214   4.067236
    43  H    1.099731   2.136047   3.310740   2.869531   4.078213
    44  H    3.066901   2.217474   1.077972   3.263351   3.237559
    45  H    2.847716   2.154016   3.189591   1.014974   2.119061
    46  H    4.673445   3.295387   3.263389   2.160427   1.078312
    47  O    7.140292   5.641017   4.715650   5.134781   3.780322
    48  H    7.444479   5.943801   5.153427   5.275881   3.923057
    49  H    7.908170   6.420862   5.463383   5.932303   4.589707
                   21         22         23         24         25
    21  N    0.000000
    22  Zn   2.039474   0.000000
    23  H    8.753402   7.432349   0.000000
    24  H    7.455577   6.083223   1.772705   0.000000
    25  H    7.547956   6.536469   1.769827   1.777883   0.000000
    26  H    7.480809   5.893039   2.505524   2.537801   3.102364
    27  H    7.581297   6.361519   2.501366   3.099546   2.558755
    28  H    5.156359   3.282464   4.773602   3.648086   4.550564
    29  H    5.679829   5.116162   4.254961   4.008141   2.956239
    30  H    3.235102   3.294970   6.342493   5.489381   4.980665
    31  H    6.941994   5.931305   6.741493   5.034879   6.182277
    32  H    8.405945   7.334425   7.961155   6.343535   7.659275
    33  H    7.159578   6.406197   8.492279   6.762032   7.858869
    34  H    7.423863   5.899489   7.071071   5.448814   7.012691
    35  H    7.632631   6.374353   8.740440   7.061504   8.517215
    36  H    4.870881   3.225124   5.694158   4.018084   5.187033
    37  H    5.959793   5.138118   9.802754   8.064216   9.229878
    38  H    3.809321   3.351545   9.800244   8.167123   9.010147
    39  H    4.391206   5.745424   9.951363   8.603984   8.361552
    40  H    4.401997   5.783235   9.291074   8.179890   7.601907
    41  H    5.500085   7.087345  10.947401   9.776086   9.257467
    42  H    4.330416   6.254288  11.168774  10.079090   9.549959
    43  H    4.313351   6.212596  11.709076  10.413862  10.149963
    44  H    2.186366   3.166374   8.070265   6.694126   6.634837
    45  H    3.189967   5.162246  11.592482  10.416269  10.217351
    46  H    2.171089   3.413943  10.435912   9.259776   9.345959
    47  O    3.384157   2.089711   8.494919   7.319834   7.910858
    48  H    3.775841   2.794861   8.848026   7.821149   8.284646
    49  H    4.175486   2.721312   8.734963   7.523135   8.306886
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.756227   0.000000
    28  H    2.862095   3.937368   0.000000
    29  H    3.832751   2.734917   4.219921   0.000000
    30  H    5.409429   4.907323   4.248636   2.561429   0.000000
    31  H    6.878474   7.762574   5.566089   7.349107   7.059210
    32  H    8.136427   9.200988   6.870609   9.045182   8.782102
    33  H    8.447088   9.353212   6.744888   8.707807   7.982752
    34  H    6.561714   7.903162   4.988478   8.096082   7.825409
    35  H    8.172420   9.455130   6.260794   9.339899   8.666304
    36  H    4.707130   5.735511   2.523497   5.422315   4.908634
    37  H    8.856043   9.928380   6.351634   9.234423   7.873953
    38  H    8.478985   9.294318   5.689827   8.202592   6.346486
    39  H    9.753433   9.559879   8.041540   7.208796   5.346247
    40  H    9.156904   8.666867   7.803705   6.099751   4.378815
    41  H   10.865151  10.423542   9.375412   7.865799   6.081917
    42  H   10.588660  10.105841   8.911157   7.495359   5.286254
    43  H   11.094215  10.864470   9.109613   8.404706   6.095397
    44  H    7.421534   7.382962   5.494593   5.234280   3.132561
    45  H   10.411747  10.224862   8.263273   7.957674   5.418024
    46  H    8.834819   8.930089   6.458449   7.160228   4.726982
    47  O    6.479915   7.134691   3.841935   6.383931   4.773701
    48  H    6.723492   7.250471   4.318324   6.513783   4.933961
    49  H    6.662309   7.527022   3.969961   7.053158   5.613223
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.773409   0.000000
    33  H    1.777463   1.771604   0.000000
    34  H    2.534095   2.498982   3.097433   0.000000
    35  H    3.098638   2.501932   2.555992   1.755706   0.000000
    36  H    3.236618   4.552625   4.233908   2.966671   4.020897
    37  H    4.336009   4.487135   3.381630   3.759868   2.615722
    38  H    5.683260   6.468854   5.190915   5.372521   4.856383
    39  H    6.866204   8.262432   6.759801   8.598156   8.530468
    40  H    7.548125   9.132156   7.821999   9.260141   9.497505
    41  H    8.490107   9.909954   8.447154  10.306348  10.288102
    42  H    9.416127  10.927865   9.457009  10.766037  10.815157
    43  H    8.878308  10.214345   8.603747  10.201739   9.980510
    44  H    5.778467   7.365311   6.070854   6.975673   7.228854
    45  H    9.688523  11.085130   9.604891  10.393306  10.325692
    46  H    8.896101  10.235464   8.966058   9.023683   9.096563
    47  O    7.459105   8.630914   7.837890   6.774481   7.182236
    48  H    8.364822   9.572284   8.795510   7.682479   8.141485
    49  H    7.421007   8.428303   7.730326   6.423093   6.768660
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.217906   0.000000
    38  H    4.249603   2.559481   0.000000
    39  H    6.782786   7.147850   6.098532   0.000000
    40  H    7.048786   8.298923   7.035131   1.784036   0.000000
    41  H    8.370591   8.892846   7.703650   1.766690   1.767832
    42  H    8.419763   9.102298   7.290138   3.095045   2.539522
    43  H    8.193137   8.074238   6.397126   2.533154   3.093411
    44  H    4.605019   5.929266   4.510289   2.659262   2.742266
    45  H    8.015262   8.249780   5.938633   4.761410   4.720166
    46  H    6.581448   7.122474   4.615289   5.972030   5.953661
    47  O    4.477201   5.847190   3.885906   7.596665   7.635308
    48  H    5.318434   6.805855   4.763059   8.127766   8.014666
    49  H    4.473702   5.510560   3.783302   8.233319   8.405428
                   41         42         43         44         45
    41  H    0.000000
    42  H    2.490615   0.000000
    43  H    2.490644   1.760764   0.000000
    44  H    4.005079   3.845329   3.780132   0.000000
    45  H    5.004319   2.860306   2.927269   4.220852   0.000000
    46  H    6.763817   4.941938   4.960067   4.251330   2.554213
    47  O    8.853319   7.633612   7.589075   5.119197   5.850311
    48  H    9.251512   7.813014   7.921614   5.664514   5.887158
    49  H    9.582767   8.466616   8.291490   5.795000   6.634340
                   46         47         48         49
    46  H    0.000000
    47  O    3.440888   0.000000
    48  H    3.390180   0.977649   0.000000
    49  H    4.217356   0.977667   1.606670   0.000000
 Stoichiometry    C15H26N6OZn(2+)
 Framework group  C1[X(C15H26N6OZn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.368880   -3.155146    1.714511
      2          6           0       -3.827784   -3.548681    0.311211
      3          6           0       -2.484489   -2.939519    0.025085
      4          6           0       -2.104926   -1.812492   -0.684435
      5          7           0       -1.288142   -3.440110    0.562318
      6          6           0       -0.249043   -2.641031    0.188228
      7          7           0       -0.712003   -1.626162   -0.571084
      8          6           0       -3.094166    3.683587    2.456310
      9          6           0       -3.249692    3.751206    0.911849
     10          6           0       -2.093820    3.119112    0.185297
     11          6           0       -1.803703    1.796804   -0.104941
     12          7           0       -0.994272    3.838651   -0.306972
     13          6           0       -0.095705    2.978274   -0.866496
     14          7           0       -0.557906    1.713826   -0.757963
     15          6           0        4.111485   -0.263629    3.403123
     16          6           0        4.902557   -0.272721    2.078193
     17          6           0        4.012405   -0.250367    0.864805
     18          6           0        2.637150   -0.164707    0.726153
     19          7           0        4.498361   -0.309065   -0.451359
     20          6           0        3.454624   -0.257727   -1.327792
     21          7           0        2.294863   -0.175289   -0.643241
     22         30           0        0.356667   -0.035388   -1.262335
     23          1           0       -5.348004   -3.617943    1.878022
     24          1           0       -4.488981   -2.069151    1.801830
     25          1           0       -3.702441   -3.493908    2.517573
     26          1           0       -4.534970   -3.221889   -0.458593
     27          1           0       -3.767567   -4.642595    0.232074
     28          1           0       -2.731036   -1.149230   -1.259528
     29          1           0       -1.211026   -4.276274    1.131895
     30          1           0        0.780765   -2.813973    0.457093
     31          1           0       -3.031360    2.645271    2.801620
     32          1           0       -3.960791    4.149471    2.937702
     33          1           0       -2.196120    4.214255    2.795149
     34          1           0       -4.174347    3.240568    0.619685
     35          1           0       -3.361884    4.796802    0.596348
     36          1           0       -2.385739    0.923180    0.138301
     37          1           0       -0.890636    4.847105   -0.259458
     38          1           0        0.839029    3.280905   -1.311227
     39          1           0        3.498508    0.640872    3.500165
     40          1           0        3.461070   -1.142741    3.489745
     41          1           0        4.805559   -0.282038    4.249197
     42          1           0        5.546478   -1.163287    2.040668
     43          1           0        5.574697    0.597228    2.049509
     44          1           0        1.895970   -0.080376    1.504332
     45          1           0        5.477711   -0.377938   -0.708850
     46          1           0        3.566155   -0.279719   -2.400096
     47          8           0        0.272597    0.021377   -3.349583
     48          1           0        0.589000   -0.658403   -3.976948
     49          1           0       -0.293238    0.673699   -3.807990
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1978138      0.1519886      0.1182075
 Standard basis: LANL2DZ (5D, 7F)
 There are   270 symmetry adapted cartesian basis functions of A   symmetry.
 There are   268 symmetry adapted basis functions of A   symmetry.
   268 basis functions,   693 primitive gaussians,   270 cartesian basis functions
    88 alpha electrons       88 beta electrons
       nuclear repulsion energy      2015.0048353350 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12815 LenP2D=   49863.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   268 RedAO= T EigKep=  1.60D-03  NBF=   268
 NBsUse=   268 1.00D-06 EigRej= -1.00D+00 NBFU=   268
 Initial guess from the checkpoint file:  "crystal_high_re_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999985   -0.004609   -0.000600    0.002956 Ang=  -0.63 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1056.08998763     A.U. after   10 cycles
            NFock= 10  Conv=0.70D-08     -V/T= 1.9603
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12815 LenP2D=   49863.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000172414    0.000135221    0.000356791
      3        6           0.000455562   -0.000704073    0.000230520
      4        6           0.000164588    0.000898902    0.000408880
      5        7          -0.000178805   -0.000222650   -0.000108535
      6        6           0.000057370    0.000418364   -0.000293764
      7        7          -0.000607423   -0.000922158   -0.000490597
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000247420    0.000018527    0.000437954
     10        6           0.000498917    0.000635761   -0.000462355
     11        6          -0.000009140   -0.000673849    0.001013579
     12        7          -0.000664205    0.000237899   -0.000196955
     13        6           0.000132433   -0.000602635    0.000792281
     14        7          -0.000234300    0.001146529   -0.000755144
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000006362    0.000131066   -0.000167812
     17        6           0.000048438    0.000145567   -0.000166507
     18        6          -0.000407638   -0.000425606    0.000288649
     19        7           0.000401334    0.000291989    0.000059745
     20        6          -0.000506045   -0.000739769    0.000372880
     21        7           0.000759013    0.001400653   -0.001031890
     22       30           0.001038068   -0.000583627   -0.000075015
     23        1           0.000107538    0.000015739   -0.000026374
     24        1           0.000049759    0.000126935    0.000028787
     25        1          -0.000019438    0.000039730    0.000065267
     26        1           0.000060329    0.000230986   -0.000100174
     27        1          -0.000043475    0.000055859   -0.000028040
     28        1          -0.000127268   -0.000358984   -0.000248589
     29        1          -0.000016325   -0.000006989   -0.000037139
     30        1          -0.000045226    0.000053726    0.000226273
     31        1           0.000042979   -0.000149884    0.000108116
     32        1           0.000058233   -0.000076225   -0.000054051
     33        1          -0.000041709   -0.000085484   -0.000005161
     34        1          -0.000001551   -0.000078842   -0.000096568
     35        1           0.000074626    0.000030594    0.000048468
     36        1          -0.000220542    0.000049661   -0.000548742
     37        1          -0.000019051   -0.000013923   -0.000035857
     38        1          -0.000144143    0.000162914    0.000008538
     39        1          -0.000040812    0.000010810   -0.000050982
     40        1          -0.000022636   -0.000011860   -0.000007707
     41        1          -0.000042895   -0.000024304   -0.000040654
     42        1          -0.000056884   -0.000013690    0.000105942
     43        1           0.000047921   -0.000066950   -0.000012635
     44        1          -0.000015400   -0.000252420   -0.000063085
     45        1          -0.000035714    0.000079270   -0.000038332
     46        1          -0.000007321   -0.000112078    0.000033896
     47        8          -0.001224664   -0.000996040    0.000451604
     48        1           0.000230320   -0.000225913    0.000634456
     49        1           0.000682954    0.000978332   -0.000435193
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001400653 RMS     0.000390186

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001125867 RMS     0.000198935
 Search for a local minimum.
 Step number  12 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   10   11   12
 DE= -1.43D-04 DEPred=-9.05D-05 R= 1.58D+00
 TightC=F SS=  1.41D+00  RLast= 2.51D-01 DXNew= 3.0333D+00 7.5397D-01
 Trust test= 1.58D+00 RLast= 2.51D-01 DXMaxT set to 1.80D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00085   0.00230   0.00230   0.00231   0.00333
     Eigenvalues ---    0.00726   0.00764   0.00922   0.01073   0.01349
     Eigenvalues ---    0.01389   0.01477   0.01506   0.01592   0.01741
     Eigenvalues ---    0.01847   0.01867   0.01873   0.01939   0.01982
     Eigenvalues ---    0.02035   0.02096   0.02123   0.02239   0.02285
     Eigenvalues ---    0.02288   0.02373   0.02642   0.02850   0.03949
     Eigenvalues ---    0.04061   0.04216   0.04550   0.04806   0.05275
     Eigenvalues ---    0.05305   0.05336   0.05360   0.05365   0.05378
     Eigenvalues ---    0.05556   0.05559   0.05574   0.06736   0.07791
     Eigenvalues ---    0.08704   0.09270   0.09397   0.09431   0.09458
     Eigenvalues ---    0.11377   0.11684   0.12059   0.12765   0.12857
     Eigenvalues ---    0.12929   0.13654   0.15989   0.15995   0.15997
     Eigenvalues ---    0.15998   0.15999   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16002
     Eigenvalues ---    0.16008   0.16012   0.16036   0.16072   0.16155
     Eigenvalues ---    0.16326   0.17233   0.19311   0.20890   0.22071
     Eigenvalues ---    0.22742   0.22770   0.22803   0.23410   0.23580
     Eigenvalues ---    0.23599   0.24225   0.24837   0.24867   0.25244
     Eigenvalues ---    0.25761   0.27422   0.27489   0.28035   0.31844
     Eigenvalues ---    0.31980   0.32282   0.33710   0.33720   0.33767
     Eigenvalues ---    0.33785   0.33843   0.33910   0.34021   0.34024
     Eigenvalues ---    0.34090   0.34106   0.34163   0.34209   0.34241
     Eigenvalues ---    0.34264   0.34429   0.35741   0.36108   0.36196
     Eigenvalues ---    0.36325   0.36343   0.36380   0.39297   0.39902
     Eigenvalues ---    0.40569   0.42753   0.42882   0.43063   0.45414
     Eigenvalues ---    0.45425   0.45529   0.45562   0.45578   0.45778
     Eigenvalues ---    0.48756   0.49537   0.49664   0.50349   0.53371
     Eigenvalues ---    0.54354   0.55087   0.555881000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    12   11   10    9    8
 RFO step:  Lambda=-3.25859093D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.39855    0.54713   -1.73966    0.45299    0.34098
 Iteration  1 RMS(Cart)=  0.04635660 RMS(Int)=  0.00091501
 Iteration  2 RMS(Cart)=  0.00128807 RMS(Int)=  0.00015554
 Iteration  3 RMS(Cart)=  0.00000110 RMS(Int)=  0.00015554
 Iteration  4 RMS(Cart)=  0.00000090 RMS(Int)=  0.00015554
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39531   0.00009   0.00006   0.00000   0.00000  -6.39531
    Y1       -5.00416   0.00028  -0.00009   0.00000   0.00000  -5.00416
    Z1        5.81251   0.00020   0.00000   0.00000   0.00000   5.81251
    X8       -3.86644   0.00030   0.00002   0.00000   0.00000  -3.86644
    Y8        7.95278  -0.00038   0.00012   0.00000   0.00000   7.95278
    Z8        5.10349   0.00014  -0.00001   0.00000   0.00000   5.10349
   X15        9.87695  -0.00013  -0.00008   0.00000   0.00000   9.87695
   Y15        0.52828   0.00005  -0.00003   0.00000   0.00000   0.52828
   Z15        4.60239  -0.00025   0.00001   0.00000   0.00000   4.60239
    R1        2.93784  -0.00016   0.00062  -0.00110  -0.00043   2.93741
    R2        2.06975  -0.00011  -0.00017  -0.00001  -0.00022   2.06953
    R3        2.07133   0.00012  -0.00008   0.00011  -0.00006   2.07127
    R4        2.07338   0.00002   0.00007   0.00003   0.00018   2.07356
    R5        2.83924   0.00001   0.00013   0.00028   0.00043   2.83967
    R6        2.06966   0.00006   0.00007   0.00015   0.00023   2.06989
    R7        2.07572  -0.00006  -0.00018  -0.00003  -0.00021   2.07551
    R8        2.61690   0.00027  -0.00072   0.00083   0.00009   2.61699
    R9        2.65266  -0.00024   0.00108  -0.00054   0.00056   2.65322
   R10        2.66431  -0.00018  -0.00095   0.00048  -0.00049   2.66383
   R11        2.03763   0.00000   0.00003   0.00005   0.00007   2.03770
   R12        2.57599   0.00021   0.00002  -0.00012  -0.00006   2.57593
   R13        1.91743  -0.00002   0.00003  -0.00004  -0.00001   1.91742
   R14        2.54997  -0.00011   0.00080  -0.00036   0.00045   2.55042
   R15        2.03767  -0.00004  -0.00012   0.00007  -0.00005   2.03762
   R16        3.84987   0.00043   0.00337  -0.00250   0.00088   3.85075
   R17        2.93615  -0.00016  -0.00053   0.00043  -0.00009   2.93606
   R18        2.07120   0.00019   0.00015   0.00012   0.00014   2.07134
   R19        2.06994  -0.00011   0.00006  -0.00021  -0.00007   2.06987
   R20        2.07260  -0.00008  -0.00010  -0.00017  -0.00022   2.07237
   R21        2.84306   0.00014  -0.00046   0.00152   0.00104   2.84409
   R22        2.07104   0.00004   0.00017   0.00020   0.00037   2.07140
   R23        2.07474   0.00000  -0.00023  -0.00004  -0.00027   2.07447
   R24        2.61637   0.00052   0.00053   0.00044   0.00093   2.61730
   R25        2.65173  -0.00045  -0.00036  -0.00081  -0.00118   2.65055
   R26        2.66266   0.00036  -0.00167   0.00129  -0.00040   2.66226
   R27        2.03631  -0.00017  -0.00106   0.00074  -0.00033   2.03598
   R28        2.57775   0.00018  -0.00004   0.00038   0.00035   2.57810
   R29        1.91784  -0.00001   0.00017  -0.00025  -0.00008   1.91776
   R30        2.55235  -0.00028   0.00114  -0.00114   0.00003   2.55237
   R31        2.03801  -0.00008  -0.00039   0.00025  -0.00014   2.03787
   R32        3.84994   0.00113   0.00815  -0.00061   0.00751   3.85745
   R33        2.91613   0.00013   0.00064  -0.00025   0.00038   2.91652
   R34        2.07292   0.00002   0.00002   0.00002   0.00003   2.07294
   R35        2.07301   0.00002   0.00006   0.00005   0.00019   2.07320
   R36        2.06829  -0.00006  -0.00015  -0.00004  -0.00024   2.06805
   R37        2.84414   0.00006   0.00078  -0.00092  -0.00015   2.84399
   R38        2.07797  -0.00003  -0.00031   0.00019  -0.00012   2.07785
   R39        2.07819  -0.00002   0.00001  -0.00004  -0.00003   2.07816
   R40        2.61704   0.00013   0.00051  -0.00061  -0.00012   2.61692
   R41        2.65362   0.00001   0.00047  -0.00014   0.00034   2.65396
   R42        2.66747  -0.00008  -0.00073   0.00016  -0.00059   2.66688
   R43        2.03707  -0.00009  -0.00036   0.00016  -0.00020   2.03687
   R44        2.57735   0.00030   0.00045  -0.00008   0.00038   2.57774
   R45        1.91802  -0.00002  -0.00005   0.00000  -0.00005   1.91797
   R46        2.54970  -0.00037  -0.00002  -0.00025  -0.00027   2.54942
   R47        2.03771  -0.00002  -0.00004   0.00008   0.00003   2.03775
   R48        3.85405   0.00020  -0.00051  -0.00197  -0.00249   3.85155
   R49        3.94898  -0.00052   0.01871   0.00217   0.02088   3.96987
   R50        1.84749  -0.00017   0.00020   0.00001   0.00022   1.84771
   R51        1.84752   0.00032  -0.00001  -0.00053  -0.00054   1.84698
    A1        1.91659  -0.00001   0.00029  -0.00046  -0.00018   1.91641
    A2        1.93997   0.00002  -0.00013  -0.00013  -0.00023   1.93974
    A3        1.95100   0.00009  -0.00010   0.00024   0.00007   1.95107
    A4        1.88473   0.00002   0.00021   0.00024   0.00053   1.88526
    A5        1.87892  -0.00005  -0.00013   0.00012  -0.00004   1.87888
    A6        1.89036  -0.00007  -0.00013   0.00000  -0.00012   1.89024
    A7        1.96108   0.00010   0.00100   0.00030   0.00135   1.96243
    A8        1.91154   0.00005  -0.00076   0.00045  -0.00035   1.91119
    A9        1.91369  -0.00006   0.00092  -0.00121  -0.00027   1.91342
   A10        1.89913  -0.00020  -0.00110   0.00022  -0.00089   1.89824
   A11        1.91882   0.00004  -0.00068   0.00028  -0.00040   1.91842
   A12        1.85659   0.00006   0.00056  -0.00005   0.00051   1.85709
   A13        2.30851  -0.00060  -0.00035  -0.00045  -0.00080   2.30771
   A14        2.14660   0.00053   0.00009   0.00087   0.00100   2.14760
   A15        1.82629   0.00007   0.00043  -0.00050  -0.00009   1.82620
   A16        1.91469  -0.00003   0.00031  -0.00033   0.00006   1.91475
   A17        2.23284  -0.00014  -0.00064  -0.00022  -0.00074   2.23210
   A18        2.13561   0.00017  -0.00005   0.00053   0.00061   2.13622
   A19        1.91302  -0.00013  -0.00100   0.00098   0.00001   1.91303
   A20        2.18156   0.00006  -0.00025  -0.00028  -0.00054   2.18102
   A21        2.18853   0.00008   0.00131  -0.00072   0.00058   2.18911
   A22        1.91110   0.00011   0.00037  -0.00060  -0.00022   1.91088
   A23        2.17191  -0.00017  -0.00016   0.00016  -0.00001   2.17190
   A24        2.20012   0.00006  -0.00022   0.00048   0.00025   2.20037
   A25        1.85960  -0.00001  -0.00017   0.00044   0.00025   1.85985
   A26        2.20702   0.00019   0.00254   0.00143   0.00397   2.21099
   A27        2.21208  -0.00019  -0.00132  -0.00144  -0.00273   2.20934
   A28        1.93921   0.00005  -0.00053   0.00082   0.00035   1.93956
   A29        1.91681  -0.00001   0.00026   0.00017   0.00038   1.91719
   A30        1.94765   0.00000  -0.00056  -0.00045  -0.00104   1.94661
   A31        1.88578  -0.00003   0.00004  -0.00055  -0.00047   1.88531
   A32        1.89032  -0.00004   0.00031  -0.00017   0.00019   1.89051
   A33        1.88205   0.00002   0.00054   0.00015   0.00061   1.88266
   A34        1.96584   0.00048  -0.00121   0.00101  -0.00029   1.96556
   A35        1.90622  -0.00007  -0.00005   0.00020   0.00014   1.90636
   A36        1.91487  -0.00017   0.00009  -0.00122  -0.00105   1.91381
   A37        1.90044  -0.00022   0.00032   0.00126   0.00159   1.90203
   A38        1.91756  -0.00013   0.00046  -0.00074  -0.00025   1.91731
   A39        1.85554   0.00009   0.00048  -0.00058  -0.00011   1.85543
   A40        2.29626  -0.00012  -0.00261   0.00137  -0.00124   2.29502
   A41        2.16035   0.00001   0.00091   0.00057   0.00151   2.16186
   A42        1.82554   0.00011   0.00165  -0.00183  -0.00019   1.82535
   A43        1.91630  -0.00017  -0.00043   0.00026  -0.00011   1.91619
   A44        2.23167   0.00021   0.00041  -0.00016   0.00034   2.23201
   A45        2.13464  -0.00003  -0.00012  -0.00004  -0.00007   2.13458
   A46        1.91414  -0.00009  -0.00215   0.00267   0.00052   1.91466
   A47        2.18110   0.00005   0.00057  -0.00127  -0.00070   2.18041
   A48        2.18790   0.00003   0.00159  -0.00139   0.00020   2.18810
   A49        1.90932   0.00031   0.00145  -0.00187  -0.00039   1.90894
   A50        2.16892  -0.00034  -0.00164   0.00089  -0.00076   2.16816
   A51        2.20488   0.00003   0.00020   0.00097   0.00117   2.20605
   A52        1.85946  -0.00016  -0.00055   0.00077   0.00017   1.85964
   A53        2.16786  -0.00031   0.00130  -0.00013   0.00105   2.16890
   A54        2.25272   0.00047  -0.00153  -0.00106  -0.00267   2.25004
   A55        1.94688  -0.00007  -0.00070   0.00025  -0.00043   1.94645
   A56        1.94660  -0.00001  -0.00020  -0.00004  -0.00027   1.94633
   A57        1.91614   0.00001   0.00045  -0.00051  -0.00002   1.91612
   A58        1.89916   0.00002   0.00017  -0.00004   0.00008   1.89923
   A59        1.87533   0.00004   0.00028   0.00039   0.00070   1.87603
   A60        1.87704   0.00001   0.00005  -0.00004   0.00000   1.87703
   A61        1.97026   0.00004   0.00030  -0.00105  -0.00074   1.96951
   A62        1.91162  -0.00010  -0.00087   0.00032  -0.00053   1.91109
   A63        1.90821   0.00003  -0.00015   0.00047   0.00029   1.90850
   A64        1.90801   0.00002   0.00065  -0.00029   0.00037   1.90838
   A65        1.90573   0.00001   0.00026   0.00021   0.00048   1.90620
   A66        1.85655   0.00001  -0.00023   0.00042   0.00019   1.85673
   A67        2.30362  -0.00004  -0.00067  -0.00052  -0.00122   2.30240
   A68        2.15358   0.00005   0.00067   0.00038   0.00109   2.15466
   A69        1.82596  -0.00001   0.00001   0.00012   0.00013   1.82609
   A70        1.91502  -0.00004   0.00011  -0.00045  -0.00034   1.91468
   A71        2.23363   0.00008   0.00035  -0.00023   0.00014   2.23378
   A72        2.13434  -0.00003  -0.00043   0.00060   0.00019   2.13453
   A73        1.91335  -0.00011  -0.00050   0.00046  -0.00004   1.91331
   A74        2.18283   0.00009   0.00013   0.00006   0.00018   2.18301
   A75        2.18700   0.00002   0.00037  -0.00051  -0.00014   2.18686
   A76        1.91141   0.00003   0.00024  -0.00079  -0.00057   1.91084
   A77        2.16410  -0.00001   0.00085   0.00066   0.00152   2.16562
   A78        2.20767  -0.00002  -0.00107   0.00012  -0.00095   2.20672
   A79        1.85900   0.00013   0.00011   0.00074   0.00086   1.85986
   A80        2.12283  -0.00056   0.00369  -0.00030   0.00339   2.12622
   A81        2.30105   0.00043  -0.00419  -0.00041  -0.00451   2.29654
   A82        1.92937  -0.00008   0.00291   0.00299   0.00590   1.93527
   A83        1.91979   0.00042   0.00179   0.00175   0.00352   1.92331
   A84        1.91666  -0.00051   0.00255  -0.00403  -0.00152   1.91514
   A85        1.99365  -0.00013   0.00450   0.00007   0.00437   1.99803
   A86        1.77817   0.00030  -0.00429   0.00043  -0.00372   1.77445
   A87        1.92122  -0.00003  -0.00796  -0.00165  -0.00963   1.91159
   A88        2.22565  -0.00081  -0.01413  -0.00666  -0.01939   2.20626
   A89        2.10567   0.00043   0.00305   0.00540   0.00985   2.11552
   A90        1.92875   0.00047   0.00171   0.00159   0.00474   1.93349
    D1        3.13882  -0.00007   0.00236  -0.00178   0.00064   3.13946
    D2        1.02606   0.00008   0.00362  -0.00258   0.00112   1.02717
    D3       -1.00499   0.00001   0.00285  -0.00208   0.00086  -1.00414
    D4        1.05440  -0.00010   0.00199  -0.00169   0.00024   1.05464
    D5       -1.05836   0.00005   0.00325  -0.00249   0.00072  -1.05764
    D6       -3.08942  -0.00001   0.00249  -0.00199   0.00046  -3.08896
    D7       -1.06019  -0.00008   0.00232  -0.00177   0.00051  -1.05968
    D8        3.11023   0.00007   0.00358  -0.00257   0.00099   3.11122
    D9        1.07918   0.00000   0.00281  -0.00207   0.00073   1.07991
   D10       -1.71151  -0.00004   0.00935  -0.00667   0.00270  -1.70880
   D11        1.35550  -0.00009   0.01320  -0.00821   0.00504   1.36055
   D12        0.40836  -0.00005   0.00829  -0.00575   0.00253   0.41089
   D13       -2.80782  -0.00010   0.01214  -0.00729   0.00487  -2.80295
   D14        2.43521  -0.00006   0.00794  -0.00552   0.00240   2.43762
   D15       -0.78096  -0.00011   0.01179  -0.00707   0.00475  -0.77622
   D16        3.06818  -0.00006   0.00130   0.00082   0.00213   3.07031
   D17       -0.08322  -0.00021  -0.00316  -0.00057  -0.00381  -0.08704
   D18       -0.00877  -0.00004  -0.00205   0.00211   0.00006  -0.00871
   D19        3.12301  -0.00019  -0.00650   0.00072  -0.00588   3.11713
   D20       -3.08222   0.00018   0.00139  -0.00232  -0.00096  -3.08318
   D21        0.07198   0.00004  -0.00471  -0.00114  -0.00589   0.06609
   D22        0.00235   0.00012   0.00429  -0.00352   0.00079   0.00314
   D23       -3.12664  -0.00003  -0.00182  -0.00233  -0.00414  -3.13078
   D24        0.01207  -0.00005  -0.00091   0.00004  -0.00087   0.01120
   D25       -3.03297   0.00009  -0.01366  -0.00440  -0.01824  -3.05121
   D26       -3.12036   0.00009   0.00335   0.00134   0.00469  -3.11567
   D27        0.11778   0.00023  -0.00940  -0.00309  -0.01268   0.10511
   D28        0.00520  -0.00015  -0.00509   0.00371  -0.00138   0.00382
   D29       -3.12519  -0.00016  -0.00476   0.00006  -0.00476  -3.12995
   D30        3.13413  -0.00001   0.00103   0.00252   0.00356   3.13769
   D31        0.00374  -0.00002   0.00135  -0.00113   0.00018   0.00392
   D32       -0.01042   0.00013   0.00365  -0.00228   0.00137  -0.00905
   D33        3.03426   0.00001   0.01700   0.00238   0.01919   3.05345
   D34        3.11974   0.00013   0.00333   0.00144   0.00481   3.12456
   D35       -0.11876   0.00002   0.01668   0.00610   0.02264  -0.09613
   D36        0.81123  -0.00016  -0.02101  -0.00368  -0.02470   0.78653
   D37        3.02894  -0.00009  -0.01178  -0.00007  -0.01190   3.01704
   D38       -1.13725  -0.00019  -0.01906  -0.00359  -0.02258  -1.15983
   D39       -2.21479  -0.00001  -0.03656  -0.00914  -0.04571  -2.26050
   D40        0.00292   0.00007  -0.02734  -0.00553  -0.03291  -0.02998
   D41        2.11991  -0.00004  -0.03461  -0.00905  -0.04359   2.07633
   D42       -1.04992   0.00002  -0.00815   0.00453  -0.00361  -1.05353
   D43        1.06396   0.00000  -0.00858   0.00694  -0.00168   1.06228
   D44        3.09138  -0.00002  -0.00798   0.00567  -0.00232   3.08906
   D45       -3.13531   0.00003  -0.00802   0.00459  -0.00349  -3.13880
   D46       -1.02143   0.00001  -0.00846   0.00699  -0.00156  -1.02299
   D47        1.00599  -0.00002  -0.00786   0.00572  -0.00220   1.00379
   D48        1.06177   0.00001  -0.00851   0.00458  -0.00384   1.05793
   D49       -3.10754  -0.00002  -0.00895   0.00698  -0.00191  -3.10945
   D50       -1.08012  -0.00004  -0.00835   0.00571  -0.00255  -1.08267
   D51        1.41155   0.00002  -0.04848  -0.01949  -0.06801   1.34354
   D52       -1.67346  -0.00009  -0.04758  -0.02241  -0.07002  -1.74348
   D53       -0.70562  -0.00005  -0.04783  -0.02128  -0.06911  -0.77473
   D54        2.49256  -0.00016  -0.04693  -0.02420  -0.07112   2.42144
   D55       -2.73126   0.00004  -0.04885  -0.02089  -0.06975  -2.80101
   D56        0.46692  -0.00007  -0.04795  -0.02381  -0.07176   0.39516
   D57       -3.09302  -0.00004   0.00218   0.00046   0.00267  -3.09035
   D58        0.01229   0.00021   0.00597   0.00228   0.00822   0.02051
   D59       -0.00002   0.00005   0.00141   0.00301   0.00445   0.00443
   D60        3.10529   0.00030   0.00521   0.00483   0.01000   3.11529
   D61        3.10036  -0.00006  -0.00435   0.00060  -0.00380   3.09656
   D62       -0.04994   0.00002  -0.00260   0.00132  -0.00132  -0.05126
   D63        0.00251  -0.00014  -0.00355  -0.00173  -0.00531  -0.00280
   D64        3.13539  -0.00005  -0.00181  -0.00101  -0.00283   3.13256
   D65       -0.00246   0.00006   0.00120  -0.00323  -0.00203  -0.00449
   D66        3.06064   0.00003  -0.01002  -0.00846  -0.01858   3.04206
   D67       -3.11016  -0.00019  -0.00232  -0.00492  -0.00723  -3.11739
   D68       -0.04706  -0.00021  -0.01354  -0.01015  -0.02378  -0.07083
   D69       -0.00419   0.00018   0.00450  -0.00023   0.00427   0.00009
   D70       -3.13435   0.00002   0.00101   0.00058   0.00158  -3.13277
   D71       -3.13702   0.00009   0.00276  -0.00096   0.00178  -3.13524
   D72        0.01599  -0.00006  -0.00073  -0.00015  -0.00091   0.01509
   D73        0.00402  -0.00014  -0.00346   0.00207  -0.00138   0.00264
   D74       -3.05395  -0.00007   0.00840   0.00758   0.01596  -3.03799
   D75        3.13390   0.00002   0.00013   0.00124   0.00137   3.13527
   D76        0.07592   0.00009   0.01199   0.00675   0.01871   0.09464
   D77       -0.07235   0.00019   0.02575   0.00036   0.02618  -0.04617
   D78       -2.24856  -0.00020   0.01770  -0.00446   0.01321  -2.23536
   D79        1.96388  -0.00028   0.02771  -0.00278   0.02497   1.98886
   D80        2.97227   0.00012   0.01193  -0.00601   0.00597   2.97824
   D81        0.79606  -0.00027   0.00387  -0.01082  -0.00701   0.78906
   D82       -1.27468  -0.00035   0.01388  -0.00915   0.00476  -1.26992
   D83       -1.06619  -0.00001  -0.00170   0.00210   0.00046  -1.06573
   D84        3.08668   0.00002  -0.00212   0.00296   0.00088   3.08756
   D85        1.05875   0.00005  -0.00128   0.00200   0.00078   1.05953
   D86        1.06147  -0.00004  -0.00213   0.00220   0.00006   1.06154
   D87       -1.06884  -0.00001  -0.00255   0.00305   0.00048  -1.06836
   D88       -3.09677   0.00002  -0.00170   0.00210   0.00038  -3.09639
   D89        3.14021  -0.00003  -0.00190   0.00179  -0.00013   3.14008
   D90        1.00990   0.00000  -0.00232   0.00265   0.00028   1.01018
   D91       -1.01803   0.00003  -0.00147   0.00169   0.00019  -1.01784
   D92        0.05724  -0.00001  -0.00851  -0.00732  -0.01587   0.04138
   D93       -3.09436   0.00006  -0.00431  -0.01113  -0.01548  -3.10985
   D94        2.18958  -0.00010  -0.00894  -0.00783  -0.01678   2.17280
   D95       -0.96202  -0.00003  -0.00475  -0.01164  -0.01640  -0.97842
   D96       -2.06910  -0.00007  -0.00871  -0.00737  -0.01608  -2.08518
   D97        1.06248  -0.00001  -0.00451  -0.01118  -0.01570   1.04678
   D98        3.13603  -0.00006   0.00063  -0.00425  -0.00365   3.13238
   D99        0.01532  -0.00003  -0.00317  -0.00004  -0.00324   0.01207
   D100       0.00308  -0.00012  -0.00300  -0.00096  -0.00399  -0.00091
   D101      -3.11763  -0.00009  -0.00681   0.00325  -0.00358  -3.12121
   D102      -3.13205  -0.00014  -0.00059  -0.00174  -0.00232  -3.13436
   D103       0.00824  -0.00002   0.00232  -0.00018   0.00214   0.01038
   D104       0.00185  -0.00009   0.00262  -0.00468  -0.00203  -0.00018
   D105      -3.14105   0.00003   0.00554  -0.00311   0.00243  -3.13862
   D106      -0.00690   0.00029   0.00233   0.00622   0.00857   0.00167
   D107      -3.12476   0.00007   0.01211   0.00508   0.01709  -3.10767
   D108       3.11522   0.00025   0.00588   0.00228   0.00819   3.12341
   D109      -0.00263   0.00004   0.01566   0.00115   0.01671   0.01408
   D110      -0.00633   0.00027  -0.00126   0.00886   0.00758   0.00124
   D111       3.13375   0.00010   0.00304   0.00146   0.00445   3.13820
   D112       3.13657   0.00015  -0.00419   0.00729   0.00311   3.13968
   D113      -0.00653  -0.00001   0.00011  -0.00012  -0.00002  -0.00655
   D114       0.00800  -0.00034  -0.00063  -0.00913  -0.00976  -0.00176
   D115       3.12246  -0.00011  -0.01129  -0.00783  -0.01927   3.10319
   D116      -3.13204  -0.00016  -0.00508  -0.00149  -0.00654  -3.13858
   D117      -0.01758   0.00006  -0.01575  -0.00019  -0.01605  -0.03363
   D118      -1.08239   0.00002   0.01455   0.00788   0.02242  -1.05997
   D119       1.09891   0.00014   0.02330   0.01333   0.03657   1.13548
   D120       3.08654   0.00041   0.01544   0.01283   0.02824   3.11478
   D121       2.08976  -0.00025   0.02679   0.00640   0.03321   2.12296
   D122      -2.01213  -0.00013   0.03555   0.01185   0.04736  -1.96478
   D123      -0.02450   0.00014   0.02769   0.01135   0.03903   0.01452
   D124      -1.06441  -0.00004   0.07227   0.03107   0.10345  -0.96096
   D125       1.82519   0.00052   0.04687   0.03318   0.07996   1.90515
   D126      -3.10985   0.00012   0.07002   0.02913   0.09926  -3.01059
   D127      -0.22025   0.00067   0.04462   0.03124   0.07576  -0.14448
   D128       1.05172   0.00012   0.07104   0.02959   0.10071   1.15243
   D129      -2.34187   0.00068   0.04564   0.03170   0.07722  -2.26465
         Item               Value     Threshold  Converged?
 Maximum Force            0.001136     0.000450     NO 
 RMS     Force            0.000198     0.000300     YES
 Maximum Displacement     0.243029     0.001800     NO 
 RMS     Displacement     0.046378     0.001200     NO 
 Predicted change in Energy=-1.050215D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384250   -2.648085    3.075850
      2          6           0       -3.187827   -3.181474    1.629093
      3          6           0       -1.951800   -2.629115    0.977012
      4          6           0       -1.754590   -1.579722    0.095143
      5          7           0       -0.660699   -3.104234    1.257379
      6          6           0        0.257526   -2.364290    0.573672
      7          7           0       -0.375587   -1.413739   -0.145430
      8          6           0       -2.046030    4.208432    2.700648
      9          6           0       -2.521704    4.177412    1.221886
     10          6           0       -1.570546    3.433704    0.323385
     11          6           0       -1.353453    2.078447    0.137874
     12          7           0       -0.625895    4.059157   -0.503513
     13          6           0        0.119335    3.114630   -1.146738
     14          7           0       -0.298261    1.885027   -0.775304
     15          6           0        5.226657    0.279555    2.435480
     16          6           0        5.693208    0.127463    0.972217
     17          6           0        4.547811    0.031835    0.000691
     18          6           0        3.176032    0.097987    0.178337
     19          7           0        4.718138   -0.148243   -1.381680
     20          6           0        3.498978   -0.186776   -1.992315
     21          7           0        2.527791   -0.037591   -1.067868
     22         30           0        0.499590    0.064778   -1.241057
     23          1           0       -4.295495   -3.074874    3.508094
     24          1           0       -3.483866   -1.556588    3.084599
     25          1           0       -2.546084   -2.922854    3.728539
     26          1           0       -4.057470   -2.913637    1.019379
     27          1           0       -3.144935   -4.278858    1.643061
     28          1           0       -2.501836   -0.961895   -0.376722
     29          1           0       -0.448636   -3.884427    1.870444
     30          1           0        1.322265   -2.531195    0.607192
     31          1           0       -1.955721    3.194842    3.107988
     32          1           0       -2.770388    4.756362    3.312877
     33          1           0       -1.074854    4.707890    2.800674
     34          1           0       -3.507525    3.701011    1.169736
     35          1           0       -2.655441    5.203536    0.855459
     36          1           0       -1.861266    1.255866    0.613547
     37          1           0       -0.520061    5.062938   -0.608946
     38          1           0        0.919261    3.338076   -1.834582
     39          1           0        4.637605    1.194036    2.577088
     40          1           0        4.627453   -0.580891    2.758262
     41          1           0        6.096238    0.342762    3.096894
     42          1           0        6.324993   -0.767682    0.879616
     43          1           0        6.327305    0.984066    0.701052
     44          1           0        2.632558    0.248808    1.096859
     45          1           0        5.612853   -0.238690   -1.852232
     46          1           0        3.358635   -0.313426   -3.053945
     47          8           0       -0.043528   -0.132968   -3.260740
     48          1           0        0.071724   -0.928429   -3.817500
     49          1           0       -0.651500    0.503059   -3.686315
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554411   0.000000
     3  C    2.541141   1.502689   0.000000
     4  C    3.561153   2.640603   1.384850   0.000000
     5  N    3.306455   2.555487   1.404025   2.207153   0.000000
     6  C    4.427637   3.694883   2.261401   2.212046   1.363125
     7  N    4.577369   3.765967   2.285051   1.409636   2.215160
     8  C    6.995958   7.553982   7.052081   6.354237   7.581375
     9  C    7.125207   7.400186   6.834732   5.916300   7.515782
    10  C    6.917640   6.934050   6.109857   5.021992   6.666693
    11  C    5.924183   5.766752   4.819057   3.680345   5.347278
    12  N    8.087488   7.971088   6.977317   5.781808   7.376729
    13  C    7.957025   7.634362   6.464558   5.204883   6.712861
    14  N    6.701031   6.308736   5.116862   3.857856   5.399619
    15  C    9.117504   9.134140   7.881480   7.594201   6.891945
    16  C    9.722613   9.500176   8.126801   7.691127   7.134236
    17  C    8.919427   8.533296   7.090754   6.505866   6.208282
    18  C    7.679440   7.304674   5.862561   5.208902   5.112637
    19  N    9.579534   8.987186   7.497080   6.791637   6.680898
    20  C    8.895121   8.172892   6.670299   5.822178   6.031167
    21  N    7.677064   7.058745   5.564554   4.697823   4.997753
    22  Zn   6.409331   5.689724   4.264528   3.093725   4.198939
    23  H    1.095148   2.183789   3.478216   4.509979   4.275316
    24  H    1.096068   2.201452   2.817706   3.453662   3.701921
    25  H    1.097280   2.210518   2.830257   3.953736   3.113552
    26  H    2.180096   1.095339   2.125228   2.817232   3.410429
    27  H    2.183937   1.098311   2.142160   3.407997   2.774874
    28  H    3.942353   3.069268   2.216925   1.078306   3.263386
    29  H    3.405786   2.838231   2.152564   3.188867   1.014652
    30  H    5.315941   4.669912   3.296340   3.261063   2.164085
    31  H    6.015108   6.660528   6.201576   5.649261   6.691801
    32  H    7.433630   8.125185   7.789199   7.178553   8.394334
    33  H    7.714882   8.251020   7.610941   6.878663   7.973868
    34  H    6.630195   6.905202   6.521343   5.666893   7.377226
    35  H    8.192024   8.437437   7.865132   6.884926   8.553338
    36  H    4.860376   4.741423   3.902996   2.884559   4.567971
    37  H    9.013388   8.949644   7.983283   6.792991   8.378881
    38  H    8.858142   8.448062   7.194123   5.920984   7.318460
    39  H    8.908469   9.015607   7.784406   7.396887   6.949013
    40  H    8.280190   8.313642   7.117207   6.987155   6.048509
    41  H    9.941090  10.038353   8.837243   8.622178   7.805241
    42  H   10.130585   9.842857   8.484085   8.158091   7.375775
    43  H   10.637034  10.428361   9.037411   8.500421   8.115164
    44  H    6.964939   6.776945   5.414161   4.857368   4.702574
    45  H   10.537507   9.911184   8.422750   7.737561   7.565612
    46  H    9.406993   8.544747   7.057743   6.137208   6.521592
    47  O    7.592010   6.564334   5.275489   4.035193   5.442676
    48  H    7.900586   6.735448   5.474881   4.366735   5.570006
    49  H    7.945093   6.947108   5.766100   4.455806   6.119866
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349624   0.000000
     8  C    7.282243   6.519153   0.000000
     9  C    7.137098   6.142992   1.553695   0.000000
    10  C    6.084506   5.014521   2.545127   1.505028   0.000000
    11  C    4.745849   3.637561   3.403573   2.635441   1.385014
    12  N    6.572780   5.490307   3.507950   2.566141   1.402611
    13  C    5.744342   4.664086   4.548362   3.703374   2.262469
    14  N    4.492808   3.359253   4.531573   3.766629   2.285656
    15  C    5.928617   6.396365   8.270331   8.758037   7.785343
    16  C    5.992855   6.360402   8.918385   9.162380   8.007142
    17  C    4.947349   5.133311   8.259084   8.285842   7.007933
    18  C    3.838850   3.873518   7.108287   7.084837   5.803279
    19  N    5.350824   5.392201   9.022194   8.826390   7.435397
    20  C    4.672565   4.464155   8.490517   8.100978   6.646082
    21  N    3.641741   3.342795   7.290423   6.964670   5.548138
    22  Zn   3.041744   2.037731   6.259959   5.666398   4.252364
    23  H    5.463128   5.610105   7.665416   7.808248   7.741402
    24  H    4.577680   4.484963   5.954011   6.105261   6.015656
    25  H    4.257395   4.690002   7.222316   7.529786   7.276852
    26  H    4.372600   4.142793   7.589230   7.258275   6.852586
    27  H    4.047951   4.367710   8.623235   8.489659   7.981470
    28  H    3.237907   2.186000   6.034090   5.382232   4.547388
    29  H    2.119221   3.189573   8.290673   8.349340   7.563538
    30  H    1.078263   2.167452   7.819881   7.756246   6.635429
    31  H    6.498090   5.858377   1.096105   2.200719   2.821247
    32  H    8.208240   7.467604   1.095329   2.183867   3.482257
    33  H    7.533293   6.829557   1.096652   2.206209   2.829527
    34  H    7.163712   6.139981   2.176496   1.096139   2.130647
    35  H    8.113986   7.070208   2.183194   1.097763   2.142990
    36  H    4.194806   3.148028   3.620466   3.056417   2.216233
    37  H    7.560882   6.494849   3.743284   2.853538   2.151084
    38  H    6.225315   5.206689   5.488059   4.678325   3.296226
    39  H    5.988359   6.272535   7.332996   7.873552   6.973982
    40  H    5.200885   5.844268   8.214397   8.724240   7.775654
    41  H    6.912694   7.448656   9.022026   9.617127   8.719281
    42  H    6.281473   6.809249   9.907164  10.140767   8.961058
    43  H    6.933248   7.169014   9.192805   9.421979   8.277645
    44  H    3.569703   3.654625   6.335610   6.481974   5.329907
    45  H    6.251617   6.336824   9.958118   9.753112   8.355897
    46  H    5.194470   4.859482   9.097964   8.545686   7.052954
    47  O    4.446588   3.384641   7.641722   6.694376   5.281939
    48  H    4.623701   3.730913   8.564957   7.628296   6.234756
    49  H    5.214931   4.035853   7.514506   6.410067   5.050843
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.205432   0.000000
    13  C    2.212015   1.364272   0.000000
    14  N    1.408806   2.215414   1.350657   0.000000
    15  C    7.198115   7.561444   6.852348   6.588732   0.000000
    16  C    7.359205   7.587296   6.669423   6.483869   1.543354
    17  C    6.247588   6.575772   5.516486   5.246037   2.539763
    18  C    4.943693   5.532670   4.494370   4.021649   3.054950
    19  N    6.643148   6.857994   5.643627   5.446663   3.874572
    20  C    5.763248   6.104020   4.799611   4.493607   4.775741
    21  N    4.582083   5.200728   3.967792   3.430542   4.433724
    22  Zn   3.064324   4.214944   3.074913   2.041274   5.992346
    23  H    6.824273   8.969579   8.914491   7.676327  10.152540
    24  H    5.141530   7.251148   7.259997   6.073849   8.925581
    25  H    6.271224   8.387244   8.205120   6.960821   8.505465
    26  H    5.745403   7.919265   7.647076   6.354503   9.919518
    27  H    6.774240   8.970833   8.549977   7.207324   9.565073
    28  H    3.290482   5.361548   4.907293   3.622095   8.317408
    29  H    6.275058   8.292624   7.642825   6.348952   7.061654
    30  H    5.350563   6.961446   6.033130   4.903103   5.146574
    31  H    3.229651   3.944416   4.734447   4.420718   7.780599
    32  H    4.388574   4.432807   5.561830   5.573976   9.206756
    33  H    3.752612   3.397068   4.421157   4.621609   7.710549
    34  H    2.887470   3.351392   4.343272   4.168976   9.465432
    35  H    3.460677   2.697307   4.008953   4.384996   9.427064
    36  H    1.077394   3.260737   3.236725   2.183514   7.383175
    37  H    3.187392   1.014836   2.119894   3.189982   8.073044
    38  H    3.262281   2.163149   1.078397   2.171585   6.792764
    39  H    6.528762   6.738209   6.162007   6.006561   1.096955
    40  H    7.050514   7.730905   7.016340   6.544425   1.097088
    41  H    8.201604   8.483018   7.836775   7.632963   1.094365
    42  H    8.222479   8.574746   7.595304   7.324146   2.173421
    43  H    7.778745   7.697671   6.818542   6.847589   2.171636
    44  H    4.489490   5.262838   4.423003   3.843424   2.919281
    45  H    7.606515   7.694967   6.474660   6.372693   4.336150
    46  H    6.173535   6.442101   5.087442   4.837178   5.828801
    47  O    4.261084   5.051274   3.878456   3.211633   7.771226
    48  H    5.168889   6.028698   4.845778   4.160214   8.193431
    49  H    4.195117   4.772496   3.723431   3.241697   8.489939
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.504973   0.000000
    18  C    2.639562   1.384814   0.000000
    19  N    2.562734   1.404417   2.207345   0.000000
    20  C    3.701600   2.262722   2.212943   1.364079   0.000000
    21  N    3.769490   2.286290   1.411250   2.215478   1.349097
    22  Zn   5.645899   4.234515   3.029707   4.226263   3.102257
    23  H   10.791655  10.007876   8.773713  10.663988   9.967418
    24  H    9.566446   8.748795   7.452397   9.444785   8.741370
    25  H    9.208023   8.541100   7.380516   9.304930   8.761111
    26  H   10.214022   9.152289   7.880405   9.509142   8.579393
    27  H    9.898408   8.969827   7.826673   9.382908   8.608291
    28  H    8.376460   7.129338   5.802554   7.334848   6.262645
    29  H    7.390827   6.617973   5.644560   7.157578   6.646592
    30  H    5.129020   4.164266   3.245453   4.600654   4.122113
    31  H    8.513310   7.871203   6.671451   8.710553   8.197693
    32  H    9.926624   9.319215   8.178369  10.108019   9.585647
    33  H    8.374380   7.830693   6.796903   8.639032   8.237138
    34  H    9.872323   8.928491   7.657323   9.433346   8.614206
    35  H    9.771392   8.908645   7.780181   9.381684   8.662688
    36  H    7.646700   6.553633   5.186951   7.017194   6.132206
    37  H    8.090964   7.167075   6.239524   7.429149   6.754693
    38  H    6.401306   5.240785   4.432047   5.176003   4.370858
    39  H    2.197154   2.827826   3.015216   4.180914   4.907399
    40  H    2.197170   2.825947   3.037023   4.163475   4.898649
    41  H    2.173256   3.475741   4.135879   4.711461   5.738137
    42  H    1.099551   2.137782   3.340228   2.842384   4.070847
    43  H    1.099717   2.136316   3.314949   2.865190   4.077319
    44  H    3.065590   2.217398   1.077865   3.263503   3.237810
    45  H    2.849217   2.154257   3.189774   1.014946   2.119148
    46  H    4.674890   3.296080   3.263472   2.161482   1.078329
    47  O    7.134136   5.634225   4.716584   5.119040   3.763130
    48  H    7.460387   5.961211   5.163039   5.303873   3.953153
    49  H    7.880249   6.391314   5.454322   5.879503   4.535634
                   21         22         23         24         25
    21  N    0.000000
    22  Zn   2.038154   0.000000
    23  H    8.759095   7.443432   0.000000
    24  H    7.462597   6.099840   1.772930   0.000000
    25  H    7.554764   6.549729   1.769786   1.777857   0.000000
    26  H    7.482907   5.894686   2.505266   2.536875   3.102244
    27  H    7.584016   6.361436   2.500343   3.098978   2.558630
    28  H    5.160346   3.287810   4.772178   3.646750   4.549778
    29  H    5.682512   5.116325   4.258591   4.013182   2.962503
    30  H    3.236847   3.291184   6.345869   5.494206   4.986013
    31  H    6.927357   5.894069   6.704026   4.991179   6.177363
    32  H    8.381147   7.310406   7.980747   6.357241   7.693728
    33  H    7.103820   6.353971   8.452478   6.717711   7.826475
    34  H    7.443726   5.923773   7.211201   5.595499   7.165712
    35  H    7.618037   6.384077   8.846373   7.166215   8.620021
    36  H    4.874834   3.229843   5.749711   4.080298   5.256791
    37  H    5.959480   5.140122   9.870557   8.139075   9.310822
    38  H    3.817112   3.353040   9.841940   8.218492   9.064004
    39  H    4.387930   5.742528   9.944377   8.589633   8.359427
    40  H    4.398071   5.783657   9.295224   8.176306   7.608276
    41  H    5.497611   7.086435  10.947029   9.766580   9.260289
    42  H    4.329489   6.255043  11.181538  10.084544   9.563322
    43  H    4.313835   6.211210  11.713170  10.411307  10.157103
    44  H    2.186103   3.170059   8.053498   6.679911   6.618422
    45  H    3.189558   5.158594  11.616901  10.433574  10.242949
    46  H    2.170458   3.406426  10.453308   9.276152   9.363595
    47  O    3.380749   2.100762   8.517696   7.357034   7.930717
    48  H    3.792931   2.794206   8.794552   7.789466   8.232457
    49  H    4.154089   2.737953   8.822688   7.622973   8.384890
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.756567   0.000000
    28  H    2.859788   3.936412   0.000000
    29  H    3.832809   2.734467   4.219784   0.000000
    30  H    5.409040   4.907467   4.249063   2.561861   0.000000
    31  H    6.789194   7.708206   5.451597   7.342947   7.055967
    32  H    8.108366   9.195857   6.810560   9.062802   8.785160
    33  H    8.375958   9.294458   6.654215   8.665182   7.934853
    34  H    6.639172   8.002113   5.014542   8.208937   7.904664
    35  H    8.238996   9.527630   6.289229   9.406979   8.701141
    36  H    4.729986   5.774156   2.511857   5.477036   4.947397
    37  H    8.876398   9.961458   6.346650   9.284816   7.908477
    38  H    8.485096   9.307490   5.684981   8.231822   6.369695
    39  H    9.741856   9.559964   8.021512   7.222187   5.361839
    40  H    9.159329   8.679208   7.797439   6.121131   4.399437
    41  H   10.863609  10.434189   9.364562   7.887248   6.103201
    42  H   10.602838  10.128709   8.917904   7.521827   5.311447
    43  H   11.096710  10.876998   9.105058   8.425145   6.116886
    44  H    7.400239   7.360539   5.477157   5.213043   3.112082
    45  H   10.436314  10.258601   8.279393   7.993207   5.451008
    46  H    8.851648   8.948907   6.475582   7.176139   4.740172
    47  O    6.493325   7.131227   3.879170   6.369192   4.751609
    48  H    6.662334   7.168681   4.296893   6.431283   4.869354
    49  H    6.739288   7.581965   4.064879   7.082990   5.615750
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.773135   0.000000
    33  H    1.777549   1.771874   0.000000
    34  H    2.533994   2.500038   3.097040   0.000000
    35  H    3.098120   2.500416   2.554953   1.755677   0.000000
    36  H    3.160821   4.512910   4.161543   2.999708   4.034022
    37  H    4.400739   4.531960   3.472660   3.734100   2.593087
    38  H    5.719707   6.490099   5.228622   5.362284   4.847140
    39  H    6.910646   8.252873   6.710392   8.637634   8.498743
    40  H    7.597148   9.139033   7.777488   9.329307   9.493198
    41  H    8.542162   9.906744   8.400396  10.354905  10.258804
    42  H    9.446558  10.916125   9.403727  10.804249  10.784444
    43  H    8.904459  10.189203   8.547938  10.213978   9.925598
    44  H    5.811718   7.377033   6.044113   7.044405   7.250555
    45  H    9.678649  11.041179   9.531192  10.384356  10.262266
    46  H    8.861137  10.188430   8.896404   9.005517   9.049277
    47  O    7.435826   8.634452   7.825489   6.806452   7.227964
    48  H    8.311094   9.551792   8.768293   7.688645   8.177712
    49  H    7.423560   8.459844   7.742148   6.478040   6.836517
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.217477   0.000000
    38  H    4.249737   2.559098   0.000000
    39  H    6.789303   7.191713   6.155147   0.000000
    40  H    7.076507   8.347921   7.085422   1.784179   0.000000
    41  H    8.385860   8.932454   7.751933   1.767053   1.767806
    42  H    8.436846   9.114094   7.310681   3.094677   2.538866
    43  H    8.193547   8.077110   6.420104   2.533513   3.093655
    44  H    4.630573   6.002052   4.590459   2.665473   2.725484
    45  H    8.011006   8.201564   5.901133   4.756332   4.727025
    46  H    6.569668   7.065945   4.557505   5.967976   5.955097
    47  O    4.499237   5.852908   3.874149   7.599618   7.631978
    48  H    5.304882   6.822133   4.780517   8.138973   8.007252
    49  H    4.529797   5.502723   3.732763   8.226926   8.400885
                   41         42         43         44         45
    41  H    0.000000
    42  H    2.490328   0.000000
    43  H    2.490928   1.760827   0.000000
    44  H    4.000756   3.835951   3.787931   0.000000
    45  H    5.006555   2.872276   2.919731   4.221013   0.000000
    46  H    6.764457   4.947578   4.959484   4.251173   2.555621
    47  O    8.851133   7.622563   7.584924   5.127949   5.830071
    48  H    9.258485   7.822538   7.950298   5.665217   5.919639
    49  H    9.569200   8.434095   8.257365   5.807619   6.569336
                   46         47         48         49
    46  H    0.000000
    47  O    3.413216   0.000000
    48  H    3.430019   0.977764   0.000000
    49  H    4.140981   0.977382   1.609168   0.000000
 Stoichiometry    C15H26N6OZn(2+)
 Framework group  C1[X(C15H26N6OZn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.390647   -3.168782    1.704506
      2          6           0       -3.865575   -3.525885    0.285714
      3          6           0       -2.518354   -2.922759    0.004097
      4          6           0       -2.134610   -1.777929   -0.674072
      5          7           0       -1.320921   -3.453850    0.509449
      6          6           0       -0.277558   -2.654452    0.148249
      7          7           0       -0.738515   -1.611139   -0.573210
      8          6           0       -3.060852    3.654678    2.489025
      9          6           0       -3.187230    3.813267    0.948621
     10          6           0       -2.050227    3.165828    0.204876
     11          6           0       -1.785029    1.839210   -0.091801
     12          7           0       -0.947566    3.868517   -0.302751
     13          6           0       -0.067457    2.994784   -0.871291
     14          7           0       -0.548092    1.737594   -0.758433
     15          6           0        4.114681   -0.355430    3.399594
     16          6           0        4.903277   -0.337466    2.073044
     17          6           0        4.009891   -0.291517    0.862799
     18          6           0        2.633165   -0.220428    0.731335
     19          7           0        4.491878   -0.305327   -0.456248
     20          6           0        3.444049   -0.245189   -1.327541
     21          7           0        2.286724   -0.190500   -0.636404
     22         30           0        0.350357   -0.027817   -1.251293
     23          1           0       -5.372665   -3.626946    1.862865
     24          1           0       -4.498973   -2.084714    1.824618
     25          1           0       -3.720692   -3.537433    2.491448
     26          1           0       -4.575901   -3.168722   -0.467705
     27          1           0       -3.817603   -4.617441    0.173954
     28          1           0       -2.760120   -1.092641   -1.223491
     29          1           0       -1.247276   -4.306892    1.053890
     30          1           0        0.753002   -2.845170    0.401672
     31          1           0       -3.056947    2.597462    2.778377
     32          1           0       -3.910191    4.138201    2.983570
     33          1           0       -2.142231    4.118989    2.867440
     34          1           0       -4.131204    3.366298    0.615974
     35          1           0       -3.242840    4.878798    0.690485
     36          1           0       -2.380713    0.975029    0.151363
     37          1           0       -0.829105    4.875382   -0.257130
     38          1           0        0.866075    3.284463   -1.326860
     39          1           0        3.501059    0.546458    3.515248
     40          1           0        3.465124   -1.236776    3.469653
     41          1           0        4.810349   -0.390366    4.243668
     42          1           0        5.547190   -1.226974    2.016812
     43          1           0        5.575095    0.533095    2.060297
     44          1           0        1.893649   -0.171832    1.513989
     45          1           0        5.470942   -0.355463   -0.718992
     46          1           0        3.550079   -0.238887   -2.400626
     47          8           0        0.282834    0.032487   -3.350103
     48          1           0        0.528567   -0.691412   -3.959700
     49          1           0       -0.217752    0.727454   -3.820963
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1967272      0.1521880      0.1178887
 Standard basis: LANL2DZ (5D, 7F)
 There are   270 symmetry adapted cartesian basis functions of A   symmetry.
 There are   268 symmetry adapted basis functions of A   symmetry.
   268 basis functions,   693 primitive gaussians,   270 cartesian basis functions
    88 alpha electrons       88 beta electrons
       nuclear repulsion energy      2013.4004651895 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12809 LenP2D=   49809.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   268 RedAO= T EigKep=  1.60D-03  NBF=   268
 NBsUse=   268 1.00D-06 EigRej= -1.00D+00 NBFU=   268
 Initial guess from the checkpoint file:  "crystal_high_re_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999978   -0.004676   -0.000380    0.004642 Ang=  -0.76 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1056.09014566     A.U. after   11 cycles
            NFock= 11  Conv=0.27D-08     -V/T= 1.9603
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12809 LenP2D=   49809.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000108581    0.000142893    0.000179905
      3        6           0.000567980   -0.000726004    0.000222094
      4        6          -0.000050948    0.000677666    0.000148936
      5        7          -0.000425212    0.000103761    0.000158847
      6        6          -0.000081585    0.000423496   -0.000117578
      7        7          -0.000174243   -0.000872069   -0.000815640
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000168360    0.000022282    0.000333942
     10        6           0.000098868    0.000175385   -0.000648658
     11        6           0.000143966   -0.000510826    0.000958918
     12        7          -0.000248124    0.000440863    0.000131376
     13        6          -0.000285939   -0.000447796    0.000595958
     14        7           0.000283645    0.000522008   -0.000776522
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000002984    0.000045759   -0.000081282
     17        6           0.000053897    0.000127031   -0.000166105
     18        6          -0.000270095    0.000181859    0.000100460
     19        7           0.000260213   -0.000342169    0.000157337
     20        6          -0.000254587    0.000311502    0.000286317
     21        7           0.000316931    0.000201565   -0.000802278
     22       30          -0.000134769    0.000053632   -0.000936329
     23        1           0.000035468    0.000019826   -0.000003741
     24        1           0.000026572    0.000123711    0.000065361
     25        1          -0.000056979    0.000055084    0.000031808
     26        1           0.000084331    0.000160498   -0.000050453
     27        1          -0.000069764   -0.000018391   -0.000062393
     28        1          -0.000045029   -0.000221707   -0.000157428
     29        1           0.000054359   -0.000041453   -0.000065900
     30        1          -0.000020330   -0.000035579    0.000103411
     31        1           0.000028782   -0.000146827    0.000135442
     32        1           0.000009350   -0.000077518   -0.000070705
     33        1          -0.000036512   -0.000070011    0.000002984
     34        1           0.000005652   -0.000053603   -0.000070991
     35        1           0.000068369    0.000058583   -0.000041843
     36        1          -0.000047222   -0.000020537   -0.000247975
     37        1           0.000059326    0.000019603    0.000013775
     38        1          -0.000040560    0.000113932    0.000059366
     39        1          -0.000018854   -0.000008699   -0.000015597
     40        1           0.000020381    0.000028676    0.000002072
     41        1          -0.000000577   -0.000014250    0.000017987
     42        1          -0.000007246   -0.000037759    0.000064398
     43        1           0.000019367   -0.000062801   -0.000022692
     44        1          -0.000018011    0.000006570   -0.000050439
     45        1          -0.000010350    0.000014782   -0.000019098
     46        1           0.000036096    0.000056252    0.000011446
     47        8          -0.000571367   -0.001371140    0.002126347
     48        1           0.000076525    0.000188544    0.000206549
     49        1           0.000580776    0.000740041   -0.000564219
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002126347 RMS     0.000346673

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001680974 RMS     0.000191774
 Search for a local minimum.
 Step number  13 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   11   12   13
 DE= -1.58D-04 DEPred=-1.05D-04 R= 1.50D+00
 TightC=F SS=  1.41D+00  RLast= 3.19D-01 DXNew= 3.0333D+00 9.5641D-01
 Trust test= 1.50D+00 RLast= 3.19D-01 DXMaxT set to 1.80D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00096   0.00230   0.00230   0.00231   0.00324
     Eigenvalues ---    0.00695   0.00733   0.00915   0.01054   0.01333
     Eigenvalues ---    0.01388   0.01464   0.01489   0.01585   0.01738
     Eigenvalues ---    0.01829   0.01868   0.01875   0.01902   0.01944
     Eigenvalues ---    0.01983   0.02043   0.02108   0.02164   0.02268
     Eigenvalues ---    0.02285   0.02373   0.02549   0.03077   0.03953
     Eigenvalues ---    0.04057   0.04209   0.04534   0.04683   0.05284
     Eigenvalues ---    0.05308   0.05337   0.05361   0.05368   0.05379
     Eigenvalues ---    0.05557   0.05558   0.05575   0.06790   0.07982
     Eigenvalues ---    0.08598   0.09204   0.09407   0.09431   0.09442
     Eigenvalues ---    0.11469   0.11591   0.12462   0.12748   0.12854
     Eigenvalues ---    0.13015   0.13154   0.15981   0.15994   0.15995
     Eigenvalues ---    0.15999   0.15999   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16002
     Eigenvalues ---    0.16002   0.16012   0.16031   0.16052   0.16097
     Eigenvalues ---    0.16369   0.17311   0.19390   0.21151   0.22033
     Eigenvalues ---    0.22455   0.22772   0.22781   0.23396   0.23560
     Eigenvalues ---    0.23631   0.24214   0.24784   0.24875   0.24988
     Eigenvalues ---    0.25943   0.27402   0.27464   0.28026   0.31835
     Eigenvalues ---    0.31979   0.32265   0.33710   0.33721   0.33766
     Eigenvalues ---    0.33791   0.33844   0.33908   0.34022   0.34024
     Eigenvalues ---    0.34092   0.34106   0.34146   0.34205   0.34239
     Eigenvalues ---    0.34258   0.34413   0.35740   0.36093   0.36196
     Eigenvalues ---    0.36324   0.36343   0.36370   0.39320   0.39717
     Eigenvalues ---    0.40312   0.42735   0.42878   0.43060   0.45418
     Eigenvalues ---    0.45430   0.45541   0.45565   0.45577   0.45776
     Eigenvalues ---    0.48755   0.49501   0.49651   0.50176   0.53385
     Eigenvalues ---    0.54348   0.54978   0.554051000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    13   12   11   10    9
 RFO step:  Lambda=-2.87049693D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.18229    0.39459   -0.79717   -0.20125    0.42154
 Iteration  1 RMS(Cart)=  0.02332553 RMS(Int)=  0.00031033
 Iteration  2 RMS(Cart)=  0.00035482 RMS(Int)=  0.00016286
 New curvilinear step failed, DQL= 2.72D-06 SP=-2.11D-02.
 ITry= 1 IFail=1 DXMaxC= 1.08D-01 DCOld= 1.00D+10 DXMaxT= 1.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02250379 RMS(Int)=  0.00029272
 Iteration  2 RMS(Cart)=  0.00032621 RMS(Int)=  0.00016310
 New curvilinear step failed, DQL= 2.60D-06 SP=-2.17D-02.
 ITry= 2 IFail=1 DXMaxC= 1.03D-01 DCOld= 1.00D+10 DXMaxT= 1.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02172240 RMS(Int)=  0.00027687
 Iteration  2 RMS(Cart)=  0.00030014 RMS(Int)=  0.00016335
 New curvilinear step failed, DQL= 2.55D-06 SP=-2.15D-02.
 ITry= 3 IFail=1 DXMaxC= 1.02D-01 DCOld= 1.00D+10 DXMaxT= 1.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02098592 RMS(Int)=  0.00026275
 Iteration  2 RMS(Cart)=  0.00027668 RMS(Int)=  0.00016359
 New curvilinear step failed, DQL= 2.60D-06 SP=-2.05D-02.
 ITry= 4 IFail=1 DXMaxC= 1.01D-01 DCOld= 1.00D+10 DXMaxT= 1.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02029929 RMS(Int)=  0.00025034
 Iteration  2 RMS(Cart)=  0.00025590 RMS(Int)=  0.00016383
 New curvilinear step failed, DQL= 2.74D-06 SP=-1.86D-02.
 ITry= 5 IFail=1 DXMaxC= 9.96D-02 DCOld= 1.00D+10 DXMaxT= 1.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01966783 RMS(Int)=  0.00023959
 Iteration  2 RMS(Cart)=  0.00023777 RMS(Int)=  0.00016407
 New curvilinear step failed, DQL= 2.95D-06 SP=-1.67D-02.
 ITry= 6 IFail=1 DXMaxC= 9.84D-02 DCOld= 1.00D+10 DXMaxT= 1.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01909698 RMS(Int)=  0.00023043
 Iteration  2 RMS(Cart)=  0.00022258 RMS(Int)=  0.00016430
 New curvilinear step failed, DQL= 3.22D-06 SP=-1.46D-02.
 ITry= 7 IFail=1 DXMaxC= 9.72D-02 DCOld= 1.00D+10 DXMaxT= 1.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01859254 RMS(Int)=  0.00022277
 Iteration  2 RMS(Cart)=  0.00020982 RMS(Int)=  0.00016453
 New curvilinear step failed, DQL= 3.56D-06 SP=-1.26D-02.
 ITry= 8 IFail=1 DXMaxC= 9.60D-02 DCOld= 1.00D+10 DXMaxT= 1.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01816001 RMS(Int)=  0.00021649
 Iteration  2 RMS(Cart)=  0.00019972 RMS(Int)=  0.00016475
 New curvilinear step failed, DQL= 3.94D-06 SP=-1.08D-02.
 ITry= 9 IFail=1 DXMaxC= 9.48D-02 DCOld= 1.00D+10 DXMaxT= 1.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01780472 RMS(Int)=  0.00021145
 Iteration  2 RMS(Cart)=  0.00019205 RMS(Int)=  0.00016497
 New curvilinear step failed, DQL= 4.35D-06 SP=-9.38D-03.
 ITry=10 IFail=1 DXMaxC= 9.35D-02 DCOld= 1.00D+10 DXMaxT= 1.80D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00467420 RMS(Int)=  0.00719370 XScale=  4.99915832
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00467430 RMS(Int)=  0.00539494 XScale=  2.49887578
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00467482 RMS(Int)=  0.00359699 XScale=  1.66558277
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00467639 RMS(Int)=  0.00180341 XScale=  1.24906156
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00468180 RMS(Int)=  0.00018809 XScale=  0.99932913
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00012680 RMS(Int)=  0.00016179 XScale=  0.99979675
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00000111 RMS(Int)=  0.00016178 XScale=  0.99987219
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00000619 RMS(Int)=  0.00000706 XScale=  5.06626753
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39531  -0.00011   0.00003   0.00000   0.00000  -6.39531
    Y1       -5.00416   0.00022  -0.00003   0.00000  -0.00009  -5.00424
    Z1        5.81251   0.00017   0.00000   0.00000   0.00000   5.81252
    X8       -3.86644   0.00017   0.00001   0.00000   0.00005  -3.86639
    Y8        7.95278  -0.00036   0.00005   0.00000   0.00008   7.95286
    Z8        5.10349   0.00023   0.00000   0.00000  -0.00001   5.10348
   X15        9.87695  -0.00004  -0.00004   0.00000  -0.00005   9.87690
   Y15        0.52828   0.00008  -0.00001   0.00000   0.00001   0.52829
   Z15        4.60239  -0.00008   0.00000   0.00000   0.00000   4.60239
    R1        2.93741  -0.00010  -0.00067   0.00000  -0.00067   2.93674
    R2        2.06953  -0.00004  -0.00030   0.00009  -0.00021   2.06932
    R3        2.07127   0.00012   0.00019   0.00011   0.00030   2.07157
    R4        2.07356  -0.00004   0.00017  -0.00015   0.00003   2.07359
    R5        2.83967  -0.00012   0.00049  -0.00047  -0.00004   2.83963
    R6        2.06989   0.00000   0.00026  -0.00012   0.00014   2.07003
    R7        2.07551   0.00001  -0.00026   0.00020  -0.00007   2.07544
    R8        2.61699   0.00027   0.00033   0.00035   0.00064   2.61763
    R9        2.65322  -0.00043   0.00001  -0.00080  -0.00076   2.65246
   R10        2.66383  -0.00012  -0.00041  -0.00010  -0.00059   2.66324
   R11        2.03770  -0.00003   0.00009  -0.00015  -0.00006   2.03764
   R12        2.57593   0.00015   0.00031   0.00009   0.00040   2.57634
   R13        1.91742   0.00000  -0.00006   0.00005  -0.00001   1.91741
   R14        2.55042  -0.00015   0.00010  -0.00017  -0.00010   2.55032
   R15        2.03762  -0.00001  -0.00005   0.00001  -0.00004   2.03758
   R16        3.85075   0.00009   0.00370  -0.00183   0.00181   3.85257
   R17        2.93606  -0.00021  -0.00058  -0.00024  -0.00083   2.93522
   R18        2.07134   0.00019   0.00030   0.00028   0.00058   2.07192
   R19        2.06987  -0.00008  -0.00016  -0.00011  -0.00027   2.06960
   R20        2.07237  -0.00006  -0.00016  -0.00008  -0.00024   2.07213
   R21        2.84409   0.00003   0.00060  -0.00020   0.00042   2.84451
   R22        2.07140   0.00002   0.00025   0.00000   0.00025   2.07165
   R23        2.07447   0.00006  -0.00009   0.00017   0.00008   2.07456
   R24        2.61730   0.00039   0.00053   0.00068   0.00117   2.61847
   R25        2.65055  -0.00032  -0.00089  -0.00049  -0.00137   2.64918
   R26        2.66226   0.00028   0.00103  -0.00043   0.00060   2.66286
   R27        2.03598  -0.00007  -0.00056   0.00019  -0.00036   2.03562
   R28        2.57810   0.00009   0.00024   0.00009   0.00036   2.57847
   R29        1.91776   0.00002  -0.00012   0.00012   0.00001   1.91777
   R30        2.55237  -0.00022  -0.00052  -0.00008  -0.00058   2.55179
   R31        2.03787  -0.00004  -0.00008  -0.00010  -0.00018   2.03770
   R32        3.85745   0.00036   0.01027  -0.00313   0.00714   3.86459
   R33        2.91652   0.00006   0.00038   0.00009   0.00047   2.91698
   R34        2.07294   0.00000   0.00005  -0.00005   0.00000   2.07294
   R35        2.07320  -0.00003   0.00014  -0.00014   0.00000   2.07320
   R36        2.06805   0.00001  -0.00024   0.00014  -0.00009   2.06796
   R37        2.84399   0.00006  -0.00003   0.00008   0.00004   2.84403
   R38        2.07785   0.00002  -0.00011   0.00013   0.00002   2.07787
   R39        2.07816  -0.00003  -0.00003  -0.00009  -0.00012   2.07804
   R40        2.61692   0.00015   0.00005   0.00017   0.00022   2.61714
   R41        2.65396  -0.00010   0.00019  -0.00026  -0.00005   2.65392
   R42        2.66688  -0.00001  -0.00018   0.00000  -0.00020   2.66667
   R43        2.03687  -0.00003  -0.00020   0.00002  -0.00018   2.03669
   R44        2.57774   0.00018   0.00048   0.00011   0.00060   2.57833
   R45        1.91797   0.00000  -0.00006   0.00004  -0.00002   1.91795
   R46        2.54942  -0.00024  -0.00059  -0.00011  -0.00072   2.54871
   R47        2.03775  -0.00002  -0.00002  -0.00003  -0.00005   2.03770
   R48        3.85155   0.00010  -0.00020  -0.00051  -0.00072   3.85083
   R49        3.96987  -0.00168   0.00433  -0.00355   0.00077   3.97064
   R50        1.84771  -0.00026  -0.00022  -0.00025  -0.00047   1.84724
   R51        1.84698   0.00037  -0.00008   0.00017   0.00009   1.84708
    A1        1.91641  -0.00001  -0.00006  -0.00012  -0.00018   1.91623
    A2        1.93974   0.00006  -0.00010   0.00049   0.00040   1.94014
    A3        1.95107   0.00009   0.00046   0.00024   0.00070   1.95177
    A4        1.88526  -0.00002   0.00045  -0.00021   0.00024   1.88550
    A5        1.87888  -0.00004  -0.00030  -0.00020  -0.00049   1.87839
    A6        1.89024  -0.00009  -0.00047  -0.00024  -0.00071   1.88953
    A7        1.96243  -0.00008   0.00129  -0.00037   0.00076   1.96319
    A8        1.91119   0.00010  -0.00041   0.00048   0.00011   1.91130
    A9        1.91342   0.00000  -0.00010   0.00030   0.00025   1.91367
   A10        1.89824  -0.00011  -0.00217  -0.00045  -0.00256   1.89567
   A11        1.91842   0.00009   0.00063   0.00020   0.00087   1.91929
   A12        1.85709   0.00001   0.00070  -0.00015   0.00053   1.85762
   A13        2.30771  -0.00049  -0.00278  -0.00024  -0.00302   2.30470
   A14        2.14760   0.00037   0.00254   0.00006   0.00261   2.15021
   A15        1.82620   0.00011   0.00013   0.00020   0.00036   1.82656
   A16        1.91475  -0.00010  -0.00009  -0.00001  -0.00015   1.91460
   A17        2.23210  -0.00002  -0.00130   0.00021  -0.00097   2.23113
   A18        2.13622   0.00012   0.00100  -0.00017   0.00096   2.13718
   A19        1.91303  -0.00010  -0.00021  -0.00025  -0.00047   1.91255
   A20        2.18102   0.00011  -0.00004   0.00044   0.00040   2.18142
   A21        2.18911  -0.00001   0.00028  -0.00019   0.00009   2.18920
   A22        1.91088   0.00011  -0.00001   0.00044   0.00037   1.91125
   A23        2.17190  -0.00015  -0.00069  -0.00036  -0.00102   2.17088
   A24        2.20037   0.00004   0.00073  -0.00009   0.00067   2.20105
   A25        1.85985  -0.00003   0.00018  -0.00037  -0.00009   1.85976
   A26        2.21099   0.00003   0.00218  -0.00029   0.00212   2.21311
   A27        2.20934  -0.00001  -0.00290   0.00065  -0.00204   2.20730
   A28        1.93956   0.00010   0.00003   0.00089   0.00093   1.94049
   A29        1.91719  -0.00008   0.00020  -0.00064  -0.00043   1.91676
   A30        1.94661   0.00002   0.00000  -0.00013  -0.00012   1.94649
   A31        1.88531  -0.00003  -0.00016  -0.00048  -0.00064   1.88467
   A32        1.89051  -0.00006  -0.00039   0.00015  -0.00024   1.89027
   A33        1.88266   0.00004   0.00031   0.00017   0.00048   1.88314
   A34        1.96556   0.00043   0.00132   0.00021   0.00159   1.96714
   A35        1.90636  -0.00006  -0.00014   0.00083   0.00065   1.90701
   A36        1.91381  -0.00012  -0.00072  -0.00032  -0.00104   1.91278
   A37        1.90203  -0.00018  -0.00053   0.00038  -0.00017   1.90186
   A38        1.91731  -0.00017   0.00004  -0.00127  -0.00124   1.91607
   A39        1.85543   0.00008  -0.00006   0.00020   0.00015   1.85558
   A40        2.29502   0.00011  -0.00137   0.00092  -0.00049   2.29453
   A41        2.16186  -0.00030   0.00138  -0.00187  -0.00041   2.16145
   A42        1.82535   0.00019  -0.00007   0.00099   0.00090   1.82624
   A43        1.91619  -0.00019  -0.00030  -0.00044  -0.00067   1.91552
   A44        2.23201   0.00021   0.00060   0.00064   0.00123   2.23324
   A45        2.13458  -0.00002  -0.00008  -0.00020  -0.00029   2.13428
   A46        1.91466  -0.00020   0.00046  -0.00135  -0.00088   1.91378
   A47        2.18041   0.00013  -0.00016   0.00069   0.00053   2.18093
   A48        2.18810   0.00007  -0.00030   0.00066   0.00036   2.18846
   A49        1.90894   0.00035  -0.00003   0.00123   0.00120   1.91014
   A50        2.16816  -0.00030  -0.00117  -0.00079  -0.00196   2.16620
   A51        2.20605  -0.00005   0.00122  -0.00044   0.00077   2.20682
   A52        1.85964  -0.00016  -0.00007  -0.00043  -0.00055   1.85909
   A53        2.16890  -0.00038  -0.00146  -0.00016  -0.00183   2.16707
   A54        2.25004   0.00053   0.00085   0.00011   0.00099   2.25103
   A55        1.94645  -0.00002  -0.00037   0.00007  -0.00031   1.94614
   A56        1.94633   0.00001  -0.00028   0.00017  -0.00011   1.94621
   A57        1.91612   0.00002  -0.00015   0.00027   0.00011   1.91624
   A58        1.89923   0.00000   0.00000  -0.00006  -0.00006   1.89917
   A59        1.87603   0.00001   0.00064  -0.00008   0.00056   1.87659
   A60        1.87703  -0.00002   0.00022  -0.00039  -0.00017   1.87687
   A61        1.96951   0.00007  -0.00012   0.00004  -0.00009   1.96943
   A62        1.91109  -0.00009  -0.00066  -0.00025  -0.00093   1.91016
   A63        1.90850   0.00003   0.00019   0.00030   0.00051   1.90902
   A64        1.90838   0.00000   0.00005   0.00005   0.00010   1.90848
   A65        1.90620  -0.00003   0.00034   0.00007   0.00042   1.90662
   A66        1.85673   0.00001   0.00021  -0.00022  -0.00001   1.85672
   A67        2.30240   0.00006  -0.00032  -0.00016  -0.00050   2.30190
   A68        2.15466  -0.00005   0.00027   0.00014   0.00042   2.15508
   A69        1.82609  -0.00001   0.00005   0.00004   0.00010   1.82619
   A70        1.91468   0.00000  -0.00030   0.00015  -0.00017   1.91451
   A71        2.23378   0.00005   0.00041  -0.00003   0.00040   2.23417
   A72        2.13453  -0.00004  -0.00001  -0.00015  -0.00015   2.13438
   A73        1.91331  -0.00007  -0.00006  -0.00023  -0.00028   1.91302
   A74        2.18301   0.00006   0.00025   0.00016   0.00041   2.18342
   A75        2.18686   0.00002  -0.00020   0.00008  -0.00012   2.18674
   A76        1.91084   0.00010  -0.00033   0.00039   0.00004   1.91088
   A77        2.16562  -0.00008   0.00024   0.00001   0.00025   2.16587
   A78        2.20672  -0.00002   0.00011  -0.00039  -0.00028   2.20644
   A79        1.85986  -0.00001   0.00062  -0.00035   0.00031   1.86017
   A80        2.12622  -0.00044  -0.00185  -0.00055  -0.00229   2.12393
   A81        2.29654   0.00045   0.00088   0.00094   0.00191   2.29845
   A82        1.93527   0.00003   0.00042   0.00297   0.00319   1.93847
   A83        1.92331   0.00041   0.00623   0.00006   0.00610   1.92941
   A84        1.91514  -0.00067  -0.00404  -0.00567  -0.00956   1.90558
   A85        1.99803  -0.00030   0.00280  -0.00316  -0.00028   1.99774
   A86        1.77445   0.00051   0.00014   0.00338   0.00354   1.77799
   A87        1.91159  -0.00003  -0.00654   0.00236  -0.00421   1.90738
   A88        2.20626  -0.00018  -0.00845  -0.00292  -0.00993   2.19633
   A89        2.11552   0.00029   0.00404   0.00467   0.01016   2.12568
   A90        1.93349   0.00001   0.00369  -0.00122   0.00397   1.93746
    D1        3.13946  -0.00007  -0.00194  -0.00254  -0.00449   3.13497
    D2        1.02717   0.00006   0.00023  -0.00207  -0.00182   1.02536
    D3       -1.00414   0.00000  -0.00032  -0.00234  -0.00266  -1.00680
    D4        1.05464  -0.00008  -0.00240  -0.00252  -0.00492   1.04971
    D5       -1.05764   0.00005  -0.00023  -0.00204  -0.00225  -1.05990
    D6       -3.08896  -0.00001  -0.00078  -0.00231  -0.00310  -3.09206
    D7       -1.05968  -0.00007  -0.00205  -0.00272  -0.00478  -1.06446
    D8        3.11122   0.00006   0.00012  -0.00224  -0.00211   3.10912
    D9        1.07991   0.00000  -0.00043  -0.00251  -0.00295   1.07696
   D10       -1.70880  -0.00004  -0.00689  -0.00898  -0.01585  -1.72465
   D11        1.36055  -0.00012  -0.00825  -0.00847  -0.01673   1.34382
   D12        0.41089  -0.00005  -0.00805  -0.00893  -0.01699   0.39390
   D13       -2.80295  -0.00012  -0.00942  -0.00842  -0.01787  -2.82082
   D14        2.43762  -0.00006  -0.00811  -0.00925  -0.01733   2.42029
   D15       -0.77622  -0.00013  -0.00948  -0.00874  -0.01821  -0.79443
   D16        3.07031  -0.00006  -0.00053   0.00024  -0.00041   3.06990
   D17       -0.08704  -0.00013  -0.01195   0.00226  -0.00977  -0.09681
   D18       -0.00871  -0.00001   0.00052  -0.00020   0.00025  -0.00846
   D19        3.11713  -0.00008  -0.01091   0.00182  -0.00911   3.10802
   D20       -3.08318   0.00012   0.00177   0.00024   0.00203  -3.08116
   D21        0.06609   0.00008  -0.00099   0.00044  -0.00057   0.06552
   D22        0.00314   0.00004   0.00053   0.00062   0.00119   0.00433
   D23       -3.13078   0.00000  -0.00223   0.00082  -0.00140  -3.13218
   D24        0.01120  -0.00002  -0.00136  -0.00029  -0.00160   0.00960
   D25       -3.05121   0.00013  -0.00125  -0.00013  -0.00136  -3.05257
   D26       -3.11567   0.00004   0.00939  -0.00218   0.00718  -3.10849
   D27        0.10511   0.00020   0.00951  -0.00202   0.00742   0.11253
   D28        0.00382  -0.00005  -0.00142  -0.00083  -0.00226   0.00156
   D29       -3.12995  -0.00008  -0.00516  -0.00002  -0.00524  -3.13519
   D30        3.13769  -0.00001   0.00135  -0.00103   0.00035   3.13803
   D31        0.00392  -0.00003  -0.00239  -0.00021  -0.00263   0.00129
   D32       -0.00905   0.00005   0.00169   0.00068   0.00234  -0.00672
   D33        3.05345  -0.00011   0.00203   0.00047   0.00235   3.05580
   D34        3.12456   0.00007   0.00551  -0.00015   0.00537   3.12993
   D35       -0.09613  -0.00008   0.00585  -0.00037   0.00538  -0.09075
   D36        0.78653   0.00000  -0.02116   0.00910  -0.01224   0.77428
   D37        3.01704  -0.00005  -0.01264   0.00726  -0.00541   3.01163
   D38       -1.15983  -0.00026  -0.01947   0.00659  -0.01290  -1.17273
   D39       -2.26050   0.00018  -0.02136   0.00935  -0.01210  -2.27260
   D40       -0.02998   0.00013  -0.01284   0.00751  -0.00527  -0.03525
   D41        2.07633  -0.00008  -0.01968   0.00684  -0.01276   2.06357
   D42       -1.05353  -0.00002  -0.00260   0.00027  -0.00233  -1.05585
   D43        1.06228  -0.00001  -0.00250   0.00146  -0.00104   1.06124
   D44        3.08906  -0.00001  -0.00306   0.00199  -0.00108   3.08798
   D45       -3.13880   0.00001  -0.00256   0.00072  -0.00184  -3.14063
   D46       -1.02299   0.00002  -0.00246   0.00191  -0.00055  -1.02355
   D47        1.00379   0.00001  -0.00301   0.00244  -0.00059   1.00320
   D48        1.05793  -0.00001  -0.00308   0.00100  -0.00207   1.05586
   D49       -3.10945   0.00000  -0.00298   0.00219  -0.00079  -3.11024
   D50       -1.08267   0.00000  -0.00353   0.00272  -0.00082  -1.08349
   D51        1.34354   0.00001  -0.01472  -0.00919  -0.02393   1.31961
   D52       -1.74348   0.00000  -0.01333  -0.01035  -0.02373  -1.76721
   D53       -0.77473  -0.00006  -0.01502  -0.01064  -0.02567  -0.80040
   D54        2.42144  -0.00008  -0.01363  -0.01180  -0.02547   2.39597
   D55       -2.80101   0.00004  -0.01468  -0.01038  -0.02506  -2.82607
   D56        0.39516   0.00002  -0.01329  -0.01155  -0.02486   0.37030
   D57       -3.09035  -0.00020  -0.00239  -0.00110  -0.00354  -3.09388
   D58        0.02051   0.00010   0.01042  -0.00121   0.00921   0.02972
   D59        0.00443  -0.00020  -0.00354  -0.00017  -0.00374   0.00069
   D60        3.11529   0.00011   0.00927  -0.00028   0.00901   3.12430
   D61        3.09656   0.00012   0.00019   0.00064   0.00087   3.09743
   D62       -0.05126   0.00008   0.00043   0.00142   0.00186  -0.04940
   D63       -0.00280   0.00011   0.00132  -0.00028   0.00105  -0.00174
   D64        3.13256   0.00007   0.00155   0.00050   0.00205   3.13461
   D65       -0.00449   0.00022   0.00450   0.00056   0.00509   0.00060
   D66        3.04206   0.00021  -0.00394  -0.00435  -0.00819   3.03388
   D67       -3.11739  -0.00007  -0.00745   0.00065  -0.00683  -3.12422
   D68       -0.07083  -0.00008  -0.01589  -0.00427  -0.02011  -0.09094
   D69        0.00009   0.00002   0.00148   0.00065   0.00212   0.00221
   D70       -3.13277  -0.00005  -0.00065   0.00051  -0.00014  -3.13291
   D71       -3.13524   0.00007   0.00125  -0.00013   0.00112  -3.13412
   D72        0.01509   0.00000  -0.00088  -0.00027  -0.00114   0.01395
   D73        0.00264  -0.00015  -0.00361  -0.00073  -0.00434  -0.00170
   D74       -3.03799  -0.00007   0.00547   0.00451   0.01000  -3.02798
   D75        3.13527  -0.00008  -0.00143  -0.00059  -0.00204   3.13323
   D76        0.09464   0.00000   0.00764   0.00465   0.01231   0.10695
   D77       -0.04617   0.00021   0.01719  -0.00647   0.01059  -0.03558
   D78       -2.23536  -0.00013   0.00640  -0.00652  -0.00015  -2.23551
   D79        1.98886  -0.00027   0.01278  -0.00994   0.00281   1.99167
   D80        2.97824   0.00015   0.00672  -0.01257  -0.00594   2.97230
   D81        0.78906  -0.00020  -0.00407  -0.01261  -0.01668   0.77238
   D82       -1.26992  -0.00033   0.00231  -0.01604  -0.01372  -1.28363
   D83       -1.06573   0.00000  -0.00013   0.00164   0.00150  -1.06423
   D84        3.08756   0.00001   0.00036   0.00173   0.00210   3.08965
   D85        1.05953   0.00003   0.00038   0.00197   0.00235   1.06188
   D86        1.06154  -0.00002  -0.00058   0.00173   0.00113   1.06267
   D87       -1.06836  -0.00001  -0.00010   0.00182   0.00173  -1.06664
   D88       -3.09639   0.00002  -0.00008   0.00206   0.00198  -3.09441
   D89        3.14008  -0.00002  -0.00058   0.00152   0.00093   3.14101
   D90        1.01018  -0.00001  -0.00010   0.00161   0.00152   1.01170
   D91       -1.01784   0.00002  -0.00008   0.00185   0.00177  -1.01607
   D92        0.04138   0.00000  -0.00750  -0.00691  -0.01440   0.02697
   D93       -3.10985   0.00007  -0.00745  -0.00356  -0.01096  -3.12081
   D94        2.17280  -0.00006  -0.00839  -0.00718  -0.01558   2.15723
   D95       -0.97842   0.00000  -0.00834  -0.00382  -0.01214  -0.99056
   D96       -2.08518  -0.00006  -0.00792  -0.00738  -0.01530  -2.10048
   D97        1.04678   0.00000  -0.00787  -0.00402  -0.01186   1.03492
   D98        3.13238   0.00014   0.00170   0.00138   0.00311   3.13549
   D99        0.01207  -0.00001  -0.00455   0.00289  -0.00170   0.01038
   D100      -0.00091   0.00008   0.00166  -0.00151   0.00014  -0.00076
   D101      -3.12121  -0.00007  -0.00459  -0.00001  -0.00467  -3.12588
   D102      -3.13436  -0.00002   0.00081  -0.00025   0.00053  -3.13384
   D103       0.01038  -0.00006  -0.00057  -0.00178  -0.00238   0.00800
   D104      -0.00018   0.00003   0.00084   0.00233   0.00317   0.00300
   D105      -3.13862  -0.00001  -0.00054   0.00081   0.00027  -3.13835
   D106       0.00167  -0.00016  -0.00356   0.00017  -0.00339  -0.00172
   D107      -3.10767  -0.00023  -0.00050  -0.00088  -0.00165  -3.10932
   D108       3.12341  -0.00002   0.00226  -0.00123   0.00110   3.12452
   D109       0.01408  -0.00008   0.00532  -0.00228   0.00284   0.01692
   D110       0.00124  -0.00013  -0.00315  -0.00233  -0.00548  -0.00424
   D111       3.13820   0.00000   0.00096  -0.00066   0.00026   3.13846
   D112       3.13968  -0.00009  -0.00176  -0.00080  -0.00257   3.13712
   D113      -0.00655   0.00004   0.00234   0.00087   0.00318  -0.00337
   D114      -0.00176   0.00018   0.00405   0.00132   0.00537   0.00361
   D115       3.10319   0.00022   0.00099   0.00247   0.00328   3.10647
   D116      -3.13858   0.00004  -0.00018  -0.00041  -0.00054  -3.13912
   D117      -0.03363   0.00009  -0.00325   0.00074  -0.00263  -0.03626
   D118      -1.05997  -0.00018  -0.00399   0.00572   0.00182  -1.05815
   D119       1.13548  -0.00003   0.00369   0.00730   0.01101   1.14648
   D120       3.11478   0.00041   0.00126   0.01119   0.01251   3.12729
   D121       2.12296  -0.00024  -0.00034   0.00441   0.00412   2.12708
   D122      -1.96478  -0.00009   0.00733   0.00599   0.01330  -1.95147
   D123       0.01452   0.00035   0.00491   0.00988   0.01481   0.02933
   D124      -0.96096  -0.00005   0.01060   0.02207   0.03274  -0.92822
   D125       1.90515   0.00052   0.03023   0.02452   0.05464   1.95979
   D126      -3.01059  -0.00007   0.01178   0.01933   0.03131  -2.97929
   D127      -0.14448   0.00051   0.03141   0.02178   0.05321  -0.09127
   D128       1.15243   0.00001   0.01153   0.02007   0.03165   1.18408
   D129      -2.26465   0.00059   0.03116   0.02252   0.05355  -2.21109
         Item               Value     Threshold  Converged?
 Maximum Force            0.001681     0.000450     NO 
 RMS     Force            0.000192     0.000300     YES
 Maximum Displacement     0.107559     0.001800     NO 
 RMS     Displacement     0.023383     0.001200     NO 
 Predicted change in Energy=-6.292974D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384250   -2.648132    3.075852
      2          6           0       -3.206405   -3.155357    1.617709
      3          6           0       -1.965705   -2.611481    0.967421
      4          6           0       -1.762985   -1.557240    0.092078
      5          7           0       -0.678030   -3.098531    1.240969
      6          6           0        0.243989   -2.359666    0.560782
      7          7           0       -0.383735   -1.400454   -0.151405
      8          6           0       -2.046003    4.208473    2.700645
      9          6           0       -2.498417    4.210978    1.214740
     10          6           0       -1.550224    3.461722    0.317339
     11          6           0       -1.342917    2.104480    0.130518
     12          7           0       -0.599403    4.081821   -0.505281
     13          6           0        0.139591    3.132347   -1.148827
     14          7           0       -0.289585    1.905092   -0.784011
     15          6           0        5.226630    0.279561    2.435481
     16          6           0        5.695027    0.115775    0.973809
     17          6           0        4.550883    0.030279   -0.000170
     18          6           0        3.179003    0.099394    0.176464
     19          7           0        4.722176   -0.144752   -1.383043
     20          6           0        3.503247   -0.173529   -1.995383
     21          7           0        2.531842   -0.029693   -1.070869
     22         30           0        0.503950    0.076479   -1.240873
     23          1           0       -4.302121   -3.064525    3.503920
     24          1           0       -3.460280   -1.555020    3.108102
     25          1           0       -2.549324   -2.953860    3.718879
     26          1           0       -4.074069   -2.858314    1.018666
     27          1           0       -3.183942   -4.253367    1.608880
     28          1           0       -2.507933   -0.935962   -0.378811
     29          1           0       -0.470041   -3.883826    1.848886
     30          1           0        1.307751   -2.532508    0.594554
     31          1           0       -1.985648    3.187089    3.094669
     32          1           0       -2.767477    4.763676    3.309460
     33          1           0       -1.065359    4.683471    2.823441
     34          1           0       -3.493814    3.757929    1.138976
     35          1           0       -2.602986    5.245804    0.863481
     36          1           0       -1.862655    1.284467    0.597226
     37          1           0       -0.484749    5.084965   -0.607525
     38          1           0        0.942478    3.352630   -1.834091
     39          1           0        4.647257    1.201084    2.571234
     40          1           0        4.617053   -0.572738    2.760452
     41          1           0        6.095161    0.335734    3.098827
     42          1           0        6.315373   -0.787956    0.887316
     43          1           0        6.341011    0.962703    0.700589
     44          1           0        2.634615    0.244055    1.095321
     45          1           0        5.616928   -0.235964   -1.853358
     46          1           0        3.363142   -0.294936   -3.057629
     47          8           0       -0.035199   -0.136309   -3.260517
     48          1           0        0.060688   -0.948457   -3.796014
     49          1           0       -0.604751    0.516559   -3.713002
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554055   0.000000
     3  C    2.541475   1.502668   0.000000
     4  C    3.566715   2.639126   1.385188   0.000000
     5  N    3.300498   2.556920   1.403621   2.207409   0.000000
     6  C    4.424128   3.695326   2.260865   2.211677   1.363339
     7  N    4.579845   3.765224   2.284948   1.409325   2.215577
     8  C    6.996050   7.532946   7.037207   6.334680   7.575903
     9  C    7.162111   7.411243   6.847693   5.922295   7.532823
    10  C    6.950062   6.944036   6.122012   5.028518   6.682120
    11  C    5.952256   5.774964   4.829965   3.685937   5.361576
    12  N    8.116166   7.979993   6.988270   5.788762   7.390062
    13  C    7.979932   7.640984   6.473202   5.210746   6.723353
    14  N    6.723641   6.315397   5.126044   3.863442   5.411809
    15  C    9.117496   9.142401   7.889424   7.597374   6.906763
    16  C    9.720650   9.505282   8.131714   7.694048   7.142758
    17  C    8.922003   8.540570   7.097961   6.511042   6.218634
    18  C    7.683206   7.310542   5.868771   5.212946   5.122167
    19  N    9.584508   8.996146   7.505810   6.799148   6.691223
    20  C    8.903859   8.183224   6.680662   5.831411   6.042573
    21  N    7.684509   7.065813   5.572090   4.704401   5.006560
    22  Zn   6.416832   5.690606   4.266250   3.095932   4.199679
    23  H    1.095039   2.183262   3.478205   4.512181   4.272720
    24  H    1.096227   2.201545   2.816448   3.460811   3.689109
    25  H    1.097295   2.210717   2.833435   3.965168   3.108490
    26  H    2.179918   1.095413   2.123383   2.809353   3.411775
    27  H    2.183784   1.098275   2.142746   3.404248   2.783631
    28  H    3.954005   3.065888   2.216690   1.078272   3.263271
    29  H    3.394849   2.841090   2.152406   3.189213   1.014648
    30  H    5.308963   4.670373   3.295569   3.260835   2.163691
    31  H    6.000521   6.625578   6.176488   5.619056   6.682446
    32  H    7.441094   8.109610   7.779520   7.163417   8.393971
    33  H    7.693722   8.214931   7.581013   6.847883   7.950710
    34  H    6.693363   6.935799   6.552399   5.687072   7.412833
    35  H    8.235240   8.456505   7.883772   6.897976   8.571807
    36  H    4.891235   4.749641   3.914854   2.887977   4.585675
    37  H    9.042962   8.958905   7.994309   6.800163   8.391894
    38  H    8.879036   8.454706   7.202543   5.927604   7.327996
    39  H    8.920550   9.031489   7.799944   7.405793   6.972444
    40  H    8.272097   8.317588   7.120683   6.985295   6.060228
    41  H    9.937969  10.044926   8.843445   8.624056   7.818051
    42  H   10.115960   9.838817   8.479854   8.153777   7.373704
    43  H   10.642402  10.438040   9.046962   8.508534   8.127273
    44  H    6.965199   6.778378   5.416031   4.856959   4.708260
    45  H   10.542148   9.920805   8.431856   7.745554   7.575991
    46  H    9.417241   8.555684   7.068523   6.147458   6.532163
    47  O    7.594404   6.555020   5.265813   4.030407   5.426911
    48  H    7.872677   6.697216   5.437116   4.337472   5.526275
    49  H    7.989332   6.976249   5.791649   4.485620   6.133195
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349569   0.000000
     8  C    7.277605   6.508255   0.000000
     9  C    7.149952   6.150317   1.553254   0.000000
    10  C    6.096476   5.022068   2.546288   1.505252   0.000000
    11  C    4.757310   3.644732   3.395095   2.635916   1.385635
    12  N    6.583354   5.497915   3.519468   2.565425   1.401886
    13  C    5.752902   4.670654   4.555580   3.702564   2.261328
    14  N    4.503480   3.366851   4.531379   3.767102   2.285887
    15  C    5.941947   6.402393   8.270299   8.753434   7.780644
    16  C    6.001018   6.365250   8.925003   9.163038   8.007495
    17  C    4.957403   5.140071   8.262603   8.285341   7.007076
    18  C    3.848245   3.879452   7.110324   7.086342   5.804367
    19  N    5.360826   5.400375   9.024152   8.823708   7.432425
    20  C    4.683582   4.473727   8.488156   8.096219   6.640881
    21  N    3.650388   3.350372   7.289927   6.964970   5.548005
    22  Zn   3.041109   2.038690   6.253895   5.669067   4.255293
    23  H    5.461318   5.611085   7.657141   7.837515   7.766539
    24  H    4.567045   4.484797   5.948450   6.144651   6.050155
    25  H    4.257844   4.699143   7.251838   7.590008   7.329964
    26  H    4.370805   4.136784   7.541987   7.245413   6.841382
    27  H    4.054050   4.367937   8.607531   8.501202   7.991227
    28  H    3.237722   2.186249   6.013455   5.387995   4.554279
    29  H    2.119461   3.189946   8.288212   8.369128   7.580865
    30  H    1.078241   2.167747   7.818190   7.768278   6.646477
    31  H    6.492947   5.843687   1.096413   2.201230   2.824638
    32  H    8.207690   7.460316   1.095186   2.183053   3.482755
    33  H    7.512643   6.806501   1.096524   2.205635   2.829897
    34  H    7.192389   6.160080   2.176685   1.096271   2.130815
    35  H    8.126504   7.080100   2.182076   1.097808   2.142319
    36  H    4.209393   3.155385   3.606632   3.057774   2.217293
    37  H    7.570901   6.502223   3.761614   2.852956   2.150704
    38  H    6.233269   5.213644   5.497938   4.676739   3.294558
    39  H    6.009129   6.284238   7.338996   7.871480   6.971319
    40  H    5.211079   5.845674   8.201212   8.712237   7.764082
    41  H    6.924094   7.453486   9.024145   9.613369   8.715525
    42  H    6.280017   6.806773   9.907829  10.138020   8.958362
    43  H    6.944881   7.178623   9.212885   9.431391   8.286348
    44  H    3.574940   3.656388   6.340493   6.488355   5.335870
    45  H    6.261522   6.345127   9.960546   9.749222   8.351818
    46  H    5.204337   4.869024   9.093803   8.538985   7.045853
    47  O    4.429852   3.374332   7.645647   6.707777   5.295486
    48  H    4.583315   3.699322   8.557958   7.633901   6.242146
    49  H    5.220945   4.050773   7.539384   6.443396   5.080507
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.206112   0.000000
    13  C    2.211576   1.364465   0.000000
    14  N    1.409123   2.216264   1.350348   0.000000
    15  C    7.197370   7.553007   6.845701   6.590608   0.000000
    16  C    7.361980   7.585320   6.668445   6.489003   1.543601
    17  C    6.249502   6.572334   5.513777   5.249711   2.539915
    18  C    4.946741   5.531804   4.493687   4.026681   3.054242
    19  N    6.643437   6.852268   5.638645   5.447792   3.875002
    20  C    5.761431   6.095912   4.791623   4.491510   4.775761
    21  N    4.583861   5.198955   3.965784   3.433093   4.433059
    22  Zn   3.066662   4.219152   3.078889   2.045054   5.988366
    23  H    6.845096   8.991889   8.931858   7.693107  10.154879
    24  H    5.171187   7.281149   7.283676   6.097067   8.903961
    25  H    6.318113   8.434840   8.244195   6.999418   8.518661
    26  H    5.733875   7.909563   7.638127   6.345234   9.917491
    27  H    6.782120   8.979135   8.555677   7.213172   9.590018
    28  H    3.295598   5.369975   4.914617   3.627237   8.319928
    29  H    6.290828   8.307248   7.654060   6.362098   7.080251
    30  H    5.361252   6.971098   6.041073   4.913676   5.162786
    31  H    3.220456   3.960032   4.746251   4.423156   7.804178
    32  H    4.382507   4.440464   5.566741   5.573864   9.207436
    33  H    3.738993   3.414599   4.431344   4.618975   7.689867
    34  H    2.894346   3.344563   4.339013   4.171088   9.477665
    35  H    3.463080   2.691229   4.004724   4.384793   9.404129
    36  H    1.077202   3.261367   3.236102   2.183470   7.392360
    37  H    3.188173   1.014839   2.120266   3.190741   8.060499
    38  H    3.261993   2.162141   1.078303   2.171639   6.784317
    39  H    6.531110   6.729861   6.155297   6.010466   1.096953
    40  H    7.043102   7.716303   7.004126   6.540486   1.097089
    41  H    8.201483   8.475844   7.831502   7.635724   1.094316
    42  H    8.221213   8.571358   7.593085   7.326071   2.172963
    43  H    7.789184   7.704048   6.825343   6.859806   2.172183
    44  H    4.495863   5.267755   4.427592   3.852515   2.918190
    45  H    7.606108   7.687870   6.468624   6.372952   4.337308
    46  H    6.169965   6.432126   5.077506   4.832378   5.828971
    47  O    4.269705   5.069741   3.895369   3.219489   7.765577
    48  H    5.167996   6.047176   4.864852   4.163844   8.186972
    49  H    4.223628   4.795894   3.737832   3.256738   8.477324
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.504995   0.000000
    18  C    2.639394   1.384930   0.000000
    19  N    2.563019   1.404391   2.207499   0.000000
    20  C    3.701851   2.262732   2.212813   1.364396   0.000000
    21  N    3.769298   2.286158   1.411142   2.215457   1.348718
    22  Zn   5.643903   4.233102   3.027421   4.226415   3.102833
    23  H   10.791604  10.011600   8.777788  10.669836   9.976169
    24  H    9.548110   8.738036   7.443901   9.439906   8.743271
    25  H    9.215605   8.552739   7.394917   9.316405   8.775912
    26  H   10.211878   9.152694   7.878096   9.513440   8.585353
    27  H    9.916088   8.987001   7.841264   9.398884   8.622893
    28  H    8.379993   7.134696   5.807025   7.342273   6.271276
    29  H    7.400718   6.629398   5.654959   7.168344   6.658208
    30  H    5.138621   4.176061   3.256270   4.612002   4.134339
    31  H    8.539542   7.891116   6.687556   8.726166   8.205507
    32  H    9.933390   9.322934   8.181187  10.109755   9.583284
    33  H    8.365871   7.820943   6.784899   8.631443   8.227009
    34  H    9.885716   8.939250   7.670580   9.438961   8.616231
    35  H    9.756351   8.895248   7.771031   9.368189   8.650338
    36  H    7.656776   6.562267   5.196129   7.023114   6.135167
    37  H    8.085982   7.160749   6.236476   7.420474   6.744036
    38  H    6.399083   5.236590   4.430341   5.169260   4.360889
    39  H    2.197154   2.827046   3.017352   4.177702   4.904316
    40  H    2.197309   2.826489   3.032613   4.166866   4.900805
    41  H    2.173520   3.475899   4.135219   4.712018   5.738322
    42  H    1.099563   2.137888   3.336093   2.847195   4.073761
    43  H    1.099651   2.136594   3.319383   2.861575   4.075806
    44  H    3.065508   2.217630   1.077768   3.263643   3.237491
    45  H    2.850035   2.154448   3.190003   1.014937   2.119367
    46  H    4.675347   3.296142   3.263244   2.161890   1.078303
    47  O    7.129415   5.629367   4.711634   5.114450   3.757998
    48  H    7.458524   5.960555   5.157758   5.310164   3.961565
    49  H    7.862191   6.371983   5.442314   5.851683   4.505784
                   21         22         23         24         25
    21  N    0.000000
    22  Zn   2.037774   0.000000
    23  H    8.765954   7.448308   0.000000
    24  H    7.462972   6.106594   1.773125   0.000000
    25  H    7.570382   6.565408   1.769393   1.777539   0.000000
    26  H    7.483670   5.888700   2.504200   2.537923   3.102439
    27  H    7.595438   6.361542   2.500969   3.099210   2.558037
    28  H    5.167166   3.292360   4.777602   3.667254   4.567788
    29  H    5.691276   5.116570   4.253848   3.993806   2.947053
    30  H    3.245939   3.289636   6.341775   5.477912   4.981562
    31  H    6.935929   5.888202   6.679537   4.966118   6.198277
    32  H    8.381316   7.305997   7.979579   6.359752   7.731467
    33  H    7.093618   6.340801   8.424436   6.688456   7.831525
    34  H    7.452384   5.932864   7.265824   5.666216   7.252315
    35  H    7.611770   6.387744   8.883723   7.212800   8.682780
    36  H    4.880693   3.230892   5.771793   4.113343   5.308451
    37  H    5.956025   5.144277   9.893962   8.170010   9.359645
    38  H    3.814276   3.358181   9.857995   8.239817   9.099450
    39  H    4.388018   5.741419   9.957745   8.580006   8.388768
    40  H    4.395682   5.774920   9.290501   8.144265   7.612180
    41  H    5.497012   7.082503  10.946658   9.740713   9.270006
    42  H    4.327188   6.248926  11.169627  10.054038   9.554671
    43  H    4.316559   6.214978  11.719791  10.401940  10.172886
    44  H    2.185836   3.166326   8.053965   6.666011   6.631964
    45  H    3.189450   5.159002  11.622767  10.428408  10.253022
    46  H    2.169938   3.407863  10.463307   9.282410   9.378069
    47  O    3.375741   2.101171   8.516964   7.369072   7.935451
    48  H    3.791721   2.788498   8.763611   7.773799   8.204110
    49  H    4.137328   2.744870   8.864461   7.679385   8.429593
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.756944   0.000000
    28  H    2.846253   3.925949   0.000000
    29  H    3.837963   2.749440   4.219661   0.000000
    30  H    5.408327   4.915843   4.249216   2.561241   0.000000
    31  H    6.724447   7.681398   5.416401   7.338044   7.057679
    32  H    8.065336   9.185450   6.793864   9.065914   8.787064
    33  H    8.317936   9.264482   6.626724   8.643075   7.916434
    34  H    6.642728   8.031046   5.030731   8.248854   7.932277
    35  H    8.238015   9.546066   6.306073   9.427122   8.710242
    36  H    4.714933   5.782461   2.509848   5.497025   4.961933
    37  H    8.866983   9.970082   6.355875   9.299107   7.917319
    38  H    8.478195   9.313033   5.693436   8.241713   6.377037
    39  H    9.744265   9.591916   8.029102   7.250162   5.385097
    40  H    9.153867   8.702222   7.794378   6.137816   4.413988
    41  H   10.860122  10.458563   9.366131   7.903728   6.116984
    42  H   10.594534  10.137392   8.914916   7.520032   5.310881
    43  H   11.098434  10.897574   9.114486   8.437883   6.128740
    44  H    7.391686   7.371985   5.478258   5.219785   3.117794
    45  H   10.442254  10.275307   8.287199   8.004043   5.462179
    46  H    8.859977   8.961573   6.485099   7.186607   4.750769
    47  O    6.483301   7.111665   3.880476   6.351297   4.733588
    48  H    6.627587   7.117790   4.274956   6.384588   4.831301
    49  H    6.768650   7.597819   4.104724   7.093387   5.613334
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.772856   0.000000
    33  H    1.777541   1.771963   0.000000
    34  H    2.534790   2.500019   3.097007   0.000000
    35  H    3.098001   2.498463   2.553813   1.755917   0.000000
    36  H    3.142025   4.503311   4.140645   3.012007   4.038709
    37  H    4.422767   4.544980   3.502832   3.723676   2.583922
    38  H    5.735329   6.496995   5.243582   5.355753   4.840591
    39  H    6.943603   8.259257   6.695118   8.652506   8.475978
    40  H    7.605502   9.127432   7.740898   9.336489   9.464824
    41  H    8.569113   9.909459   8.381628  10.368263  10.235395
    42  H    9.464689  10.917215   9.389371  10.814276  10.767728
    43  H    8.944985  10.208730   8.555988  10.233732   9.917992
    44  H    5.831438   7.383223   6.031966   7.064479   7.245944
    45  H    9.695330  11.043068   9.525032  10.388015  10.246852
    46  H    8.864808  10.184001   8.887246   9.003058   9.037123
    47  O    7.432201   8.639433   7.829818   6.817818   7.250381
    48  H    8.292873   9.545405   8.763777   7.690168   8.196031
    49  H    7.441975   8.487071   7.765334   6.511133   6.877710
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.218274   0.000000
    38  H    4.249397   2.557817   0.000000
    39  H    6.803133   7.178198   6.145033   0.000000
    40  H    7.079221   8.329541   7.072542   1.784142   0.000000
    41  H    8.395531   8.921180   7.745030   1.767373   1.767660
    42  H    8.441519   9.108645   7.308797   3.094264   2.537568
    43  H    8.210625   8.080545   6.424992   2.534747   3.093969
    44  H    4.642843   6.005374   4.594347   2.673004   2.714751
    45  H    8.016311   8.191144   5.893120   4.752093   4.732907
    46  H    6.569736   7.053553   4.545481   5.964154   5.958149
    47  O    4.498931   5.873854   3.894001   7.597588   7.621416
    48  H    5.290157   6.845886   4.808955   8.136276   7.993051
    49  H    4.555225   5.525280   3.737315   8.218503   8.388052
                   41         42         43         44         45
    41  H    0.000000
    42  H    2.490373   0.000000
    43  H    2.490999   1.760776   0.000000
    44  H    3.999727   3.828354   3.796003   0.000000
    45  H    5.007962   2.881634   2.912687   4.221293   0.000000
    46  H    6.764882   4.951902   4.957174   4.250677   2.556032
    47  O    8.845643   7.613076   7.586452   5.123076   5.825510
    48  H    9.252180   7.815397   7.957037   5.654409   5.929027
    49  H    9.556283   8.411469   8.241508   5.804113   6.537114
                   46         47         48         49
    46  H    0.000000
    47  O    3.408085   0.000000
    48  H    3.446520   0.977515   0.000000
    49  H    4.102708   0.977430   1.611203   0.000000
 Stoichiometry    C15H26N6OZn(2+)
 Framework group  C1[X(C15H26N6OZn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.399397   -3.169155    1.712974
      2          6           0       -3.890800   -3.502206    0.282766
      3          6           0       -2.538410   -2.910626    0.001546
      4          6           0       -2.148997   -1.763858   -0.670782
      5          7           0       -1.343499   -3.453685    0.498966
      6          6           0       -0.295948   -2.658318    0.140183
      7          7           0       -0.751644   -1.607995   -0.574309
      8          6           0       -3.058036    3.653683    2.483907
      9          6           0       -3.160319    3.843100    0.945643
     10          6           0       -2.027606    3.186720    0.202736
     11          6           0       -1.773889    1.857469   -0.095095
     12          7           0       -0.918771    3.880606   -0.301538
     13          6           0       -0.046171    2.999543   -0.870803
     14          7           0       -0.538681    1.746748   -0.764145
     15          6           0        4.110843   -0.366677    3.401364
     16          6           0        4.900798   -0.364479    2.075215
     17          6           0        4.009031   -0.309088    0.864144
     18          6           0        2.632519   -0.232886    0.732086
     19          7           0        4.491828   -0.321249   -0.454596
     20          6           0        3.444526   -0.251185   -1.326276
     21          7           0        2.287201   -0.198511   -0.635721
     22         30           0        0.350572   -0.030405   -1.247056
     23          1           0       -5.387730   -3.614405    1.868088
     24          1           0       -4.488283   -2.086370    1.859225
     25          1           0       -3.730691   -3.566890    2.486729
     26          1           0       -4.601336   -3.117661   -0.456959
     27          1           0       -3.859370   -4.591530    0.146407
     28          1           0       -2.771444   -1.075343   -1.219580
     29          1           0       -1.273967   -4.310142    1.038556
     30          1           0        0.733358   -2.856166    0.393143
     31          1           0       -3.081943    2.591514    2.754732
     32          1           0       -3.902959    4.147167    2.975852
     33          1           0       -2.134381    4.090000    2.882474
     34          1           0       -4.109197    3.423261    0.591838
     35          1           0       -3.189292    4.914430    0.707746
     36          1           0       -2.380576    0.998636    0.138791
     37          1           0       -0.790750    4.886162   -0.252907
     38          1           0        0.890098    3.283252   -1.324287
     39          1           0        3.509458    0.543950    3.512718
     40          1           0        3.449167   -1.238752    3.473994
     41          1           0        4.805156   -0.408310    4.246187
     42          1           0        5.530743   -1.264186    2.022911
     43          1           0        5.586181    0.495322    2.060203
     44          1           0        1.892270   -0.187649    1.514114
     45          1           0        5.470757   -0.374329   -0.717230
     46          1           0        3.550751   -0.241898   -2.399293
     47          8           0        0.286814    0.010867   -3.346854
     48          1           0        0.507667   -0.733339   -3.940924
     49          1           0       -0.169252    0.724872   -3.834265
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1964206      0.1521824      0.1177199
 Standard basis: LANL2DZ (5D, 7F)
 There are   270 symmetry adapted cartesian basis functions of A   symmetry.
 There are   268 symmetry adapted basis functions of A   symmetry.
   268 basis functions,   693 primitive gaussians,   270 cartesian basis functions
    88 alpha electrons       88 beta electrons
       nuclear repulsion energy      2012.6765902402 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12809 LenP2D=   49785.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   268 RedAO= T EigKep=  1.60D-03  NBF=   268
 NBsUse=   268 1.00D-06 EigRej= -1.00D+00 NBFU=   268
 Initial guess from the checkpoint file:  "crystal_high_re_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999997   -0.000035    0.000314    0.002467 Ang=  -0.28 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1056.09026502     A.U. after   10 cycles
            NFock= 10  Conv=0.31D-08     -V/T= 1.9603
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12809 LenP2D=   49785.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000017411    0.000052929   -0.000048415
      3        6           0.000267312   -0.000288249    0.000009351
      4        6          -0.000224755    0.000099947   -0.000099074
      5        7          -0.000294792    0.000382656    0.000323519
      6        6           0.000004868    0.000136915    0.000073732
      7        7           0.000260163   -0.000557663   -0.000718391
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000061417    0.000056419    0.000061134
     10        6          -0.000092141   -0.000361894    0.000106139
     11        6          -0.000255424    0.000056682   -0.000000065
     12        7           0.000029414   -0.000019134    0.000063762
     13        6          -0.000159150   -0.000031665   -0.000053180
     14        7           0.000798594    0.000052501    0.000055553
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000006400   -0.000006361    0.000040575
     17        6          -0.000003237   -0.000120668    0.000004489
     18        6          -0.000043549   -0.000200405    0.000088621
     19        7          -0.000017788    0.000227194    0.000020080
     20        6           0.000043721   -0.000553609    0.000189159
     21        7           0.000012285    0.000807477   -0.000479159
     22       30          -0.000852497    0.000586029   -0.001171835
     23        1          -0.000025578    0.000008517    0.000022900
     24        1          -0.000006907    0.000012978    0.000027236
     25        1          -0.000022106    0.000012482    0.000010915
     26        1           0.000027339    0.000044185    0.000036495
     27        1          -0.000069885   -0.000039058   -0.000055423
     28        1           0.000020602    0.000024660    0.000001464
     29        1           0.000069961   -0.000017224   -0.000046477
     30        1           0.000011917   -0.000083253   -0.000058286
     31        1           0.000012235   -0.000004699    0.000016241
     32        1          -0.000030842   -0.000009790    0.000001140
     33        1           0.000015559   -0.000017820    0.000014802
     34        1           0.000003194    0.000021787    0.000002904
     35        1          -0.000004012    0.000032519   -0.000050353
     36        1           0.000036224   -0.000044243    0.000055053
     37        1           0.000045385   -0.000015186    0.000008574
     38        1           0.000051534   -0.000005134    0.000007769
     39        1           0.000001366   -0.000011435    0.000015563
     40        1           0.000019917    0.000016076    0.000002488
     41        1           0.000020459    0.000001775    0.000023973
     42        1           0.000013938   -0.000035489   -0.000018126
     43        1          -0.000003853   -0.000022064    0.000000723
     44        1          -0.000005149    0.000145018    0.000020428
     45        1           0.000004040    0.000080211   -0.000011577
     46        1           0.000047669    0.000080690   -0.000015971
     47        8          -0.000110815   -0.000955069    0.002393268
     48        1          -0.000222219    0.000189079   -0.000130577
     49        1           0.000531071    0.000302462   -0.000493223
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002393268 RMS     0.000304712

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001704684 RMS     0.000153999
 Search for a local minimum.
 Step number  14 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   12   13   14
 DE= -1.19D-04 DEPred=-6.29D-05 R= 1.90D+00
 TightC=F SS=  1.41D+00  RLast= 1.50D-01 DXNew= 3.0333D+00 4.5064D-01
 Trust test= 1.90D+00 RLast= 1.50D-01 DXMaxT set to 1.80D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00101   0.00227   0.00230   0.00231   0.00259
     Eigenvalues ---    0.00592   0.00732   0.00937   0.01030   0.01231
     Eigenvalues ---    0.01390   0.01414   0.01493   0.01580   0.01659
     Eigenvalues ---    0.01802   0.01858   0.01869   0.01915   0.01949
     Eigenvalues ---    0.02003   0.02050   0.02107   0.02156   0.02264
     Eigenvalues ---    0.02302   0.02347   0.02555   0.03158   0.03958
     Eigenvalues ---    0.04048   0.04189   0.04484   0.04688   0.05286
     Eigenvalues ---    0.05311   0.05332   0.05363   0.05366   0.05379
     Eigenvalues ---    0.05555   0.05558   0.05574   0.06810   0.07857
     Eigenvalues ---    0.08135   0.09228   0.09415   0.09434   0.09447
     Eigenvalues ---    0.11120   0.11518   0.11852   0.12837   0.12874
     Eigenvalues ---    0.12893   0.13962   0.15722   0.15992   0.15997
     Eigenvalues ---    0.15997   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16002
     Eigenvalues ---    0.16003   0.16011   0.16021   0.16038   0.16101
     Eigenvalues ---    0.16317   0.17276   0.18885   0.20437   0.22093
     Eigenvalues ---    0.22435   0.22770   0.22780   0.23392   0.23575
     Eigenvalues ---    0.23874   0.24214   0.24669   0.24827   0.25223
     Eigenvalues ---    0.25693   0.27394   0.27433   0.28056   0.31837
     Eigenvalues ---    0.31963   0.32260   0.33709   0.33722   0.33768
     Eigenvalues ---    0.33787   0.33843   0.33907   0.34021   0.34024
     Eigenvalues ---    0.34091   0.34105   0.34157   0.34208   0.34242
     Eigenvalues ---    0.34267   0.34413   0.35740   0.36114   0.36196
     Eigenvalues ---    0.36328   0.36344   0.36398   0.39216   0.39578
     Eigenvalues ---    0.40463   0.42733   0.42876   0.43022   0.45353
     Eigenvalues ---    0.45418   0.45532   0.45558   0.45578   0.46010
     Eigenvalues ---    0.48756   0.49510   0.49699   0.50242   0.53331
     Eigenvalues ---    0.54350   0.54980   0.553571000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    14   13   12   11   10
 RFO step:  Lambda=-2.52561544D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.66747   -0.24891   -0.68038    0.06739    0.19443
 Iteration  1 RMS(Cart)=  0.03542654 RMS(Int)=  0.00061273
 Iteration  2 RMS(Cart)=  0.00085674 RMS(Int)=  0.00005291
 Iteration  3 RMS(Cart)=  0.00000023 RMS(Int)=  0.00005291
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39531  -0.00017   0.00000   0.00000   0.00000  -6.39531
    Y1       -5.00424   0.00005  -0.00006   0.00000   0.00000  -5.00424
    Z1        5.81252   0.00006   0.00000   0.00000   0.00000   5.81252
    X8       -3.86639   0.00010   0.00003   0.00000   0.00000  -3.86639
    Y8        7.95286  -0.00008   0.00005   0.00000   0.00000   7.95286
    Z8        5.10348   0.00011   0.00000   0.00000   0.00000   5.10348
   X15        9.87690   0.00001  -0.00003   0.00000   0.00000   9.87690
   Y15        0.52829   0.00006   0.00001   0.00000   0.00000   0.52829
   Z15        4.60239   0.00008   0.00000   0.00000   0.00000   4.60239
    R1        2.93674  -0.00002  -0.00091   0.00008  -0.00081   2.93592
    R2        2.06932   0.00003  -0.00028   0.00010  -0.00012   2.06920
    R3        2.07157   0.00001   0.00031  -0.00004   0.00019   2.07175
    R4        2.07359  -0.00001   0.00011  -0.00001   0.00011   2.07370
    R5        2.83963  -0.00009   0.00014  -0.00005   0.00005   2.83969
    R6        2.07003  -0.00003   0.00022  -0.00012   0.00010   2.07014
    R7        2.07544   0.00004  -0.00015   0.00010  -0.00004   2.07540
    R8        2.61763   0.00006   0.00076   0.00001   0.00075   2.61837
    R9        2.65246  -0.00022  -0.00078  -0.00030  -0.00106   2.65140
   R10        2.66324   0.00006  -0.00059   0.00025  -0.00038   2.66286
   R11        2.03764   0.00000  -0.00004   0.00003  -0.00001   2.03763
   R12        2.57634   0.00001   0.00048   0.00003   0.00050   2.57684
   R13        1.91741   0.00000  -0.00004   0.00001  -0.00003   1.91738
   R14        2.55032  -0.00007  -0.00015   0.00002  -0.00015   2.55017
   R15        2.03758   0.00002  -0.00005   0.00005   0.00000   2.03758
   R16        3.85257  -0.00019   0.00264  -0.00090   0.00171   3.85428
   R17        2.93522  -0.00010  -0.00081  -0.00037  -0.00118   2.93405
   R18        2.07192   0.00001   0.00055   0.00002   0.00049   2.07241
   R19        2.06960   0.00002  -0.00030   0.00012  -0.00016   2.06944
   R20        2.07213   0.00001  -0.00023   0.00004  -0.00013   2.07200
   R21        2.84451   0.00007   0.00063   0.00010   0.00072   2.84523
   R22        2.07165  -0.00001   0.00027   0.00002   0.00028   2.07193
   R23        2.07456   0.00005   0.00006   0.00010   0.00016   2.07471
   R24        2.61847  -0.00012   0.00116  -0.00025   0.00088   2.61935
   R25        2.64918   0.00008  -0.00147   0.00012  -0.00135   2.64783
   R26        2.66286   0.00025   0.00109   0.00015   0.00123   2.66409
   R27        2.03562   0.00004  -0.00042   0.00008  -0.00033   2.03529
   R28        2.57847  -0.00003   0.00043  -0.00015   0.00029   2.57875
   R29        1.91777  -0.00001  -0.00005  -0.00004  -0.00009   1.91768
   R30        2.55179  -0.00017  -0.00082  -0.00024  -0.00105   2.55074
   R31        2.03770   0.00003  -0.00015   0.00003  -0.00012   2.03758
   R32        3.86459  -0.00030   0.00943  -0.00323   0.00617   3.87076
   R33        2.91698  -0.00005   0.00048  -0.00010   0.00038   2.91737
   R34        2.07294  -0.00001   0.00002  -0.00003   0.00000   2.07294
   R35        2.07320  -0.00002   0.00007  -0.00005   0.00002   2.07321
   R36        2.06796   0.00003  -0.00018   0.00010  -0.00009   2.06787
   R37        2.84403   0.00001  -0.00005   0.00008   0.00001   2.84404
   R38        2.07787   0.00004   0.00001   0.00009   0.00010   2.07797
   R39        2.07804  -0.00002  -0.00012  -0.00008  -0.00019   2.07785
   R40        2.61714   0.00004   0.00015   0.00002   0.00015   2.61728
   R41        2.65392  -0.00008   0.00000  -0.00014  -0.00011   2.65380
   R42        2.66667   0.00013  -0.00011   0.00010  -0.00006   2.66662
   R43        2.03669   0.00004  -0.00020   0.00007  -0.00013   2.03656
   R44        2.57833  -0.00004   0.00063   0.00006   0.00071   2.57904
   R45        1.91795   0.00000  -0.00003  -0.00001  -0.00004   1.91792
   R46        2.54871   0.00000  -0.00084  -0.00003  -0.00088   2.54783
   R47        2.03770   0.00000  -0.00005   0.00002  -0.00003   2.03767
   R48        3.85083   0.00004  -0.00057   0.00033  -0.00027   3.85057
   R49        3.97064  -0.00170   0.00093  -0.00742  -0.00649   3.96414
   R50        1.84724  -0.00011  -0.00050  -0.00007  -0.00056   1.84667
   R51        1.84708   0.00012  -0.00004  -0.00018  -0.00022   1.84686
    A1        1.91623   0.00001  -0.00025   0.00024  -0.00005   1.91618
    A2        1.94014   0.00003   0.00035   0.00005   0.00044   1.94058
    A3        1.95177   0.00003   0.00079   0.00012   0.00089   1.95266
    A4        1.88550  -0.00003   0.00040  -0.00024   0.00018   1.88569
    A5        1.87839  -0.00002  -0.00058  -0.00016  -0.00078   1.87761
    A6        1.88953  -0.00003  -0.00076  -0.00005  -0.00075   1.88877
    A7        1.96319  -0.00017   0.00100   0.00019   0.00109   1.96428
    A8        1.91130   0.00007   0.00003   0.00021   0.00025   1.91155
    A9        1.91367   0.00002   0.00010  -0.00019  -0.00004   1.91363
   A10        1.89567   0.00003  -0.00293  -0.00003  -0.00294   1.89274
   A11        1.91929   0.00009   0.00108   0.00000   0.00110   1.92040
   A12        1.85762  -0.00003   0.00067  -0.00019   0.00047   1.85809
   A13        2.30470  -0.00008  -0.00359   0.00008  -0.00353   2.30117
   A14        2.15021   0.00002   0.00320  -0.00014   0.00306   2.15327
   A15        1.82656   0.00006   0.00028   0.00015   0.00046   1.82703
   A16        1.91460  -0.00011  -0.00014  -0.00021  -0.00041   1.91419
   A17        2.23113   0.00008  -0.00127   0.00035  -0.00095   2.23018
   A18        2.13718   0.00003   0.00122  -0.00009   0.00110   2.13828
   A19        1.91255   0.00004  -0.00039   0.00011  -0.00028   1.91227
   A20        2.18142   0.00005   0.00033   0.00035   0.00068   2.18210
   A21        2.18920  -0.00009   0.00007  -0.00047  -0.00040   2.18881
   A22        1.91125  -0.00003   0.00030  -0.00014   0.00012   1.91137
   A23        2.17088  -0.00001  -0.00114  -0.00006  -0.00118   2.16970
   A24        2.20105   0.00004   0.00086   0.00019   0.00107   2.20211
   A25        1.85976   0.00004  -0.00004   0.00009   0.00013   1.85989
   A26        2.21311  -0.00009   0.00257  -0.00142   0.00124   2.21435
   A27        2.20730   0.00005  -0.00302   0.00132  -0.00157   2.20574
   A28        1.94049   0.00002   0.00088  -0.00003   0.00089   1.94138
   A29        1.91676  -0.00003  -0.00031  -0.00003  -0.00034   1.91642
   A30        1.94649   0.00003  -0.00003   0.00004  -0.00003   1.94647
   A31        1.88467  -0.00001  -0.00056  -0.00025  -0.00077   1.88390
   A32        1.89027  -0.00003  -0.00038  -0.00006  -0.00043   1.88984
   A33        1.88314   0.00001   0.00036   0.00033   0.00064   1.88379
   A34        1.96714   0.00023   0.00216  -0.00030   0.00182   1.96896
   A35        1.90701  -0.00007   0.00045   0.00033   0.00075   1.90776
   A36        1.91278  -0.00004  -0.00110  -0.00022  -0.00127   1.91151
   A37        1.90186  -0.00006  -0.00063   0.00091   0.00029   1.90215
   A38        1.91607  -0.00010  -0.00105  -0.00047  -0.00151   1.91456
   A39        1.85558   0.00002   0.00006  -0.00023  -0.00017   1.85541
   A40        2.29453   0.00029  -0.00071   0.00150   0.00073   2.29525
   A41        2.16145  -0.00024   0.00020  -0.00145  -0.00119   2.16025
   A42        1.82624  -0.00005   0.00058  -0.00005   0.00054   1.82678
   A43        1.91552  -0.00004  -0.00062  -0.00034  -0.00096   1.91456
   A44        2.23324   0.00004   0.00122   0.00020   0.00133   2.23457
   A45        2.13428   0.00000  -0.00028   0.00011  -0.00025   2.13403
   A46        1.91378   0.00010  -0.00039   0.00039  -0.00002   1.91376
   A47        2.18093  -0.00002   0.00037  -0.00016   0.00021   2.18114
   A48        2.18846  -0.00008   0.00004  -0.00023  -0.00018   2.18828
   A49        1.91014  -0.00006   0.00092  -0.00056   0.00034   1.91048
   A50        2.16620   0.00004  -0.00196   0.00036  -0.00161   2.16460
   A51        2.20682   0.00002   0.00107   0.00020   0.00128   2.20810
   A52        1.85909   0.00005  -0.00048   0.00057   0.00008   1.85917
   A53        2.16707  -0.00027  -0.00220  -0.00061  -0.00297   2.16410
   A54        2.25103   0.00022   0.00143  -0.00035   0.00107   2.25210
   A55        1.94614   0.00002  -0.00035   0.00015  -0.00021   1.94593
   A56        1.94621   0.00000  -0.00017  -0.00006  -0.00022   1.94599
   A57        1.91624   0.00000   0.00001   0.00007   0.00009   1.91633
   A58        1.89917  -0.00001  -0.00009   0.00007  -0.00003   1.89914
   A59        1.87659  -0.00001   0.00068  -0.00001   0.00067   1.87726
   A60        1.87687  -0.00001  -0.00005  -0.00023  -0.00027   1.87660
   A61        1.96943   0.00006  -0.00008  -0.00017  -0.00030   1.96913
   A62        1.91016  -0.00003  -0.00102   0.00006  -0.00095   1.90922
   A63        1.90902   0.00001   0.00057   0.00002   0.00061   1.90963
   A64        1.90848  -0.00003  -0.00005   0.00001  -0.00003   1.90846
   A65        1.90662  -0.00002   0.00052   0.00019   0.00072   1.90735
   A66        1.85672   0.00000   0.00007  -0.00011  -0.00004   1.85668
   A67        2.30190   0.00012  -0.00043  -0.00022  -0.00072   2.30118
   A68        2.15508  -0.00011   0.00033   0.00029   0.00068   2.15576
   A69        1.82619  -0.00001   0.00012  -0.00007   0.00005   1.82624
   A70        1.91451  -0.00001  -0.00030   0.00011  -0.00020   1.91431
   A71        2.23417   0.00000   0.00045  -0.00018   0.00028   2.23445
   A72        2.13438   0.00002  -0.00010   0.00005  -0.00005   2.13433
   A73        1.91302   0.00004  -0.00020   0.00006  -0.00015   1.91287
   A74        2.18342  -0.00002   0.00044  -0.00002   0.00043   2.18385
   A75        2.18674  -0.00002  -0.00024  -0.00004  -0.00028   2.18646
   A76        1.91088   0.00004  -0.00011   0.00005  -0.00010   1.91078
   A77        2.16587  -0.00006   0.00017   0.00007   0.00026   2.16613
   A78        2.20644   0.00003  -0.00006  -0.00012  -0.00016   2.20628
   A79        1.86017  -0.00006   0.00051  -0.00014   0.00041   1.86058
   A80        2.12393  -0.00017  -0.00352  -0.00036  -0.00387   2.12006
   A81        2.29845   0.00023   0.00292   0.00051   0.00359   2.30204
   A82        1.93847   0.00016   0.00203   0.00441   0.00637   1.94483
   A83        1.92941   0.00020   0.00771  -0.00045   0.00714   1.93655
   A84        1.90558  -0.00060  -0.01023  -0.00772  -0.01788   1.88771
   A85        1.99774  -0.00031   0.00045  -0.00487  -0.00443   1.99331
   A86        1.77799   0.00047   0.00341   0.00577   0.00926   1.78725
   A87        1.90738   0.00006  -0.00482   0.00293  -0.00186   1.90552
   A88        2.19633   0.00020  -0.01018  -0.00269  -0.01255   2.18377
   A89        2.12568   0.00021   0.01013   0.00476   0.01522   2.14090
   A90        1.93746  -0.00033   0.00477  -0.00208   0.00302   1.94048
    D1        3.13497  -0.00002  -0.00493  -0.00062  -0.00553   3.12944
    D2        1.02536   0.00001  -0.00191  -0.00085  -0.00270   1.02265
    D3       -1.00680  -0.00001  -0.00279  -0.00064  -0.00339  -1.01019
    D4        1.04971  -0.00001  -0.00549  -0.00052  -0.00601   1.04371
    D5       -1.05990   0.00002  -0.00247  -0.00075  -0.00318  -1.06308
    D6       -3.09206   0.00000  -0.00334  -0.00053  -0.00387  -3.09592
    D7       -1.06446  -0.00002  -0.00531  -0.00058  -0.00597  -1.07042
    D8        3.10912   0.00001  -0.00229  -0.00081  -0.00314   3.10597
    D9        1.07696  -0.00001  -0.00317  -0.00059  -0.00383   1.07313
   D10       -1.72465  -0.00005  -0.01825  -0.01311  -0.03131  -1.75596
   D11        1.34382  -0.00012  -0.02022  -0.01120  -0.03140   1.31242
   D12        0.39390  -0.00005  -0.01957  -0.01275  -0.03232   0.36159
   D13       -2.82082  -0.00012  -0.02155  -0.01084  -0.03240  -2.85322
   D14        2.42029  -0.00003  -0.01984  -0.01299  -0.03282   2.38747
   D15       -0.79443  -0.00010  -0.02182  -0.01108  -0.03291  -0.82734
   D16        3.06990  -0.00003  -0.00051   0.00135   0.00079   3.07069
   D17       -0.09681   0.00001  -0.01281   0.00373  -0.00907  -0.10588
   D18       -0.00846   0.00003   0.00107  -0.00029   0.00075  -0.00771
   D19        3.10802   0.00007  -0.01123   0.00209  -0.00911   3.09891
   D20       -3.08116  -0.00001   0.00219  -0.00100   0.00123  -3.07993
   D21        0.06552   0.00006  -0.00042   0.00011  -0.00029   0.06523
   D22        0.00433  -0.00006   0.00049   0.00046   0.00097   0.00530
   D23       -3.13218   0.00000  -0.00212   0.00158  -0.00055  -3.13272
   D24        0.00960   0.00001  -0.00225   0.00002  -0.00220   0.00740
   D25       -3.05257   0.00012   0.00038   0.00002   0.00046  -3.05212
   D26       -3.10849  -0.00003   0.00929  -0.00222   0.00708  -3.10141
   D27        0.11253   0.00008   0.01191  -0.00222   0.00973   0.12225
   D28        0.00156   0.00007  -0.00194  -0.00047  -0.00241  -0.00085
   D29       -3.13519   0.00004  -0.00596   0.00121  -0.00476  -3.13995
   D30        3.13803   0.00001   0.00069  -0.00159  -0.00088   3.13715
   D31        0.00129  -0.00002  -0.00333   0.00009  -0.00323  -0.00195
   D32       -0.00672  -0.00005   0.00253   0.00027   0.00279  -0.00393
   D33        3.05580  -0.00017   0.00023   0.00012   0.00032   3.05611
   D34        3.12993  -0.00001   0.00663  -0.00144   0.00518   3.13511
   D35       -0.09075  -0.00013   0.00432  -0.00160   0.00271  -0.08803
   D36        0.77428   0.00011  -0.01620   0.01146  -0.00483   0.76945
   D37        3.01163  -0.00002  -0.00812   0.00809  -0.00003   3.01160
   D38       -1.17273  -0.00021  -0.01577   0.00651  -0.00928  -1.18202
   D39       -2.27260   0.00024  -0.01327   0.01154  -0.00178  -2.27438
   D40       -0.03525   0.00011  -0.00520   0.00817   0.00302  -0.03223
   D41        2.06357  -0.00007  -0.01285   0.00659  -0.00623   2.05734
   D42       -1.05585  -0.00001  -0.00167  -0.00079  -0.00243  -1.05828
   D43        1.06124   0.00002  -0.00073   0.00040  -0.00033   1.06091
   D44        3.08798  -0.00001  -0.00102   0.00018  -0.00083   3.08716
   D45       -3.14063   0.00000  -0.00134  -0.00044  -0.00181   3.14074
   D46       -1.02355   0.00003  -0.00040   0.00075   0.00029  -1.02326
   D47        1.00320   0.00000  -0.00068   0.00053  -0.00021   1.00299
   D48        1.05586  -0.00001  -0.00156  -0.00086  -0.00238   1.05348
   D49       -3.11024   0.00002  -0.00062   0.00032  -0.00027  -3.11051
   D50       -1.08349  -0.00002  -0.00091   0.00010  -0.00077  -1.08427
   D51        1.31961   0.00002  -0.01550  -0.01593  -0.03148   1.28813
   D52       -1.76721  -0.00003  -0.01755  -0.01586  -0.03347  -1.80067
   D53       -0.80040   0.00000  -0.01704  -0.01678  -0.03383  -0.83423
   D54        2.39597  -0.00005  -0.01909  -0.01672  -0.03582   2.36015
   D55       -2.82607   0.00006  -0.01618  -0.01675  -0.03294  -2.85901
   D56        0.37030   0.00001  -0.01823  -0.01669  -0.03493   0.33537
   D57       -3.09388  -0.00011  -0.00265   0.00029  -0.00235  -3.09624
   D58        0.02972  -0.00004   0.01068  -0.00137   0.00935   0.03907
   D59        0.00069  -0.00008  -0.00089   0.00019  -0.00069   0.00000
   D60        3.12430  -0.00001   0.01244  -0.00147   0.01101   3.13531
   D61        3.09743   0.00013   0.00016   0.00020   0.00035   3.09778
   D62       -0.04940   0.00007   0.00219   0.00015   0.00235  -0.04705
   D63       -0.00174   0.00008  -0.00140   0.00019  -0.00121  -0.00296
   D64        3.13461   0.00002   0.00064   0.00014   0.00078   3.13539
   D65        0.00060   0.00005   0.00285  -0.00049   0.00233   0.00293
   D66        3.03388   0.00014  -0.00883  -0.00406  -0.01282   3.02106
   D67       -3.12422  -0.00002  -0.00963   0.00105  -0.00859  -3.13281
   D68       -0.09094   0.00008  -0.02131  -0.00251  -0.02374  -0.11468
   D69        0.00221  -0.00006   0.00327  -0.00051   0.00275   0.00496
   D70       -3.13291  -0.00004   0.00043   0.00002   0.00050  -3.13242
   D71       -3.13412   0.00001   0.00122  -0.00047   0.00075  -3.13337
   D72        0.01395   0.00002  -0.00161   0.00007  -0.00151   0.01244
   D73       -0.00170   0.00001  -0.00370   0.00061  -0.00308  -0.00478
   D74       -3.02798  -0.00005   0.00893   0.00442   0.01345  -3.01453
   D75        3.13323  -0.00001  -0.00081   0.00006  -0.00076   3.13247
   D76        0.10695  -0.00007   0.01182   0.00387   0.01576   0.12271
   D77       -0.03558   0.00004   0.00940  -0.00847   0.00083  -0.03475
   D78       -2.23551  -0.00012  -0.00313  -0.00764  -0.01071  -2.24622
   D79        1.99167  -0.00034   0.00028  -0.01243  -0.01213   1.97954
   D80        2.97230   0.00014  -0.00514  -0.01282  -0.01805   2.95425
   D81        0.77238  -0.00002  -0.01767  -0.01198  -0.02959   0.74278
   D82       -1.28363  -0.00024  -0.01426  -0.01677  -0.03101  -1.31465
   D83       -1.06423  -0.00001   0.00139   0.00085   0.00224  -1.06199
   D84        3.08965   0.00001   0.00225   0.00090   0.00315   3.09281
   D85        1.06188   0.00001   0.00242   0.00098   0.00340   1.06528
   D86        1.06267  -0.00001   0.00091   0.00100   0.00190   1.06457
   D87       -1.06664   0.00001   0.00177   0.00105   0.00281  -1.06382
   D88       -3.09441   0.00002   0.00193   0.00113   0.00306  -3.09135
   D89        3.14101  -0.00002   0.00076   0.00072   0.00148  -3.14070
   D90        1.01170   0.00000   0.00161   0.00078   0.00240   1.01410
   D91       -1.01607   0.00001   0.00178   0.00086   0.00264  -1.01343
   D92        0.02697   0.00005  -0.01396  -0.00349  -0.01745   0.00953
   D93       -3.12081   0.00004  -0.01087  -0.00445  -0.01531  -3.13611
   D94        2.15723   0.00003  -0.01536  -0.00351  -0.01888   2.13834
   D95       -0.99056   0.00002  -0.01227  -0.00448  -0.01674  -1.00730
   D96       -2.10048   0.00001  -0.01501  -0.00353  -0.01854  -2.11902
   D97        1.03492   0.00000  -0.01192  -0.00450  -0.01640   1.01852
   D98        3.13549   0.00008   0.00080   0.00183   0.00263   3.13812
   D99        0.01038   0.00007  -0.00232   0.00296   0.00061   0.01099
   D100      -0.00076   0.00009  -0.00187   0.00266   0.00079   0.00002
   D101      -3.12588   0.00007  -0.00498   0.00379  -0.00123  -3.12711
   D102      -3.13384  -0.00015  -0.00207  -0.00189  -0.00396  -3.13780
   D103       0.00800  -0.00005  -0.00241  -0.00097  -0.00340   0.00460
   D104       0.00300  -0.00015   0.00030  -0.00263  -0.00232   0.00068
   D105      -3.13835  -0.00005  -0.00004  -0.00171  -0.00175  -3.14011
   D106      -0.00172   0.00000   0.00277  -0.00177   0.00101  -0.00071
   D107      -3.10932  -0.00013  -0.00073  -0.00200  -0.00286  -3.11218
   D108       3.12452   0.00002   0.00568  -0.00282   0.00289   3.12741
   D109       0.01692  -0.00012   0.00218  -0.00305  -0.00097   0.01594
   D110      -0.00424   0.00016   0.00145   0.00163   0.00307  -0.00116
   D111       3.13846   0.00006   0.00208   0.00060   0.00265   3.14111
   D112       3.13712   0.00006   0.00179   0.00071   0.00251   3.13962
   D113      -0.00337  -0.00004   0.00243  -0.00032   0.00208  -0.00129
   D114       0.00361  -0.00010  -0.00254   0.00007  -0.00248   0.00114
   D115       3.10647   0.00004   0.00154   0.00030   0.00174   3.10821
   D116      -3.13912   0.00001  -0.00319   0.00113  -0.00204  -3.14115
   D117      -0.03626   0.00015   0.00089   0.00136   0.00218  -0.03408
   D118      -1.05815  -0.00011   0.00026   0.00655   0.00683  -1.05132
   D119       1.14648   0.00002   0.00972   0.00827   0.01796   1.16444
   D120       3.12729   0.00047   0.01112   0.01451   0.02567  -3.13022
   D121       2.12708  -0.00027  -0.00431   0.00628   0.00198   2.12906
   D122      -1.95147  -0.00014   0.00515   0.00800   0.01311  -1.93836
   D123       0.02933   0.00031   0.00654   0.01424   0.02083   0.05016
   D124      -0.92822   0.00012   0.01662   0.03594   0.05247  -0.87575
   D125       1.95979   0.00048   0.04947   0.03567   0.08501   2.04481
   D126      -2.97929  -0.00004   0.01687   0.03125   0.04817  -2.93112
   D127      -0.09127   0.00032   0.04972   0.03098   0.08071  -0.01056
   D128       1.18408   0.00003   0.01664   0.03242   0.04916   1.23324
   D129      -2.21109   0.00039   0.04949   0.03215   0.08170  -2.12939
         Item               Value     Threshold  Converged?
 Maximum Force            0.001705     0.000450     NO 
 RMS     Force            0.000156     0.000300     YES
 Maximum Displacement     0.175947     0.001800     NO 
 RMS     Displacement     0.035632     0.001200     NO 
 Predicted change in Energy=-9.968243D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384250   -2.648132    3.075852
      2          6           0       -3.226810   -3.117081    1.603084
      3          6           0       -1.979516   -2.581832    0.958208
      4          6           0       -1.770058   -1.526236    0.085460
      5          7           0       -0.695547   -3.076555    1.232515
      6          6           0        0.231681   -2.340102    0.556273
      7          7           0       -0.389837   -1.377195   -0.156225
      8          6           0       -2.046003    4.208473    2.700645
      9          6           0       -2.458058    4.264416    1.204737
     10          6           0       -1.514132    3.505372    0.310432
     11          6           0       -1.326924    2.145900    0.115332
     12          7           0       -0.548274    4.116428   -0.500130
     13          6           0        0.181797    3.160259   -1.144271
     14          7           0       -0.270081    1.937499   -0.794127
     15          6           0        5.226630    0.279561    2.435481
     16          6           0        5.697950    0.104848    0.975801
     17          6           0        4.555922    0.033189   -0.001777
     18          6           0        3.183896    0.104960    0.173258
     19          7           0        4.729001   -0.130401   -1.385766
     20          6           0        3.510477   -0.153116   -1.999998
     21          7           0        2.538609   -0.012428   -1.076167
     22         30           0        0.510569    0.097126   -1.240476
     23          1           0       -4.310701   -3.052579    3.496659
     24          1           0       -3.430823   -1.554717    3.140693
     25          1           0       -2.555225   -2.994189    3.706047
     26          1           0       -4.090441   -2.782546    1.018038
     27          1           0       -3.229886   -4.214590    1.562765
     28          1           0       -2.512151   -0.905344   -0.390413
     29          1           0       -0.492231   -3.864092    1.839085
     30          1           0        1.294601   -2.516929    0.595437
     31          1           0       -2.033834    3.176272    3.070922
     32          1           0       -2.762847    4.774962    3.304355
     33          1           0       -1.052117    4.642987    2.860663
     34          1           0       -3.467176    3.851036    1.091001
     35          1           0       -2.515222    5.311267    0.878849
     36          1           0       -1.868295    1.330339    0.564514
     37          1           0       -0.416814    5.118316   -0.593622
     38          1           0        0.993256    3.374803   -1.821108
     39          1           0        4.658260    1.208686    2.565838
     40          1           0        4.605213   -0.563945    2.761000
     41          1           0        6.093431    0.326574    3.101721
     42          1           0        6.304572   -0.808727    0.894915
     43          1           0        6.358074    0.940603    0.702380
     44          1           0        2.638190    0.242278    1.092381
     45          1           0        5.624098   -0.218855   -1.855909
     46          1           0        3.371233   -0.267856   -3.063083
     47          8           0       -0.031987   -0.146565   -3.252127
     48          1           0        0.029093   -0.983124   -3.753516
     49          1           0       -0.543684    0.524231   -3.745426
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553624   0.000000
     3  C    2.542065   1.502697   0.000000
     4  C    3.578647   2.637441   1.385584   0.000000
     5  N    3.287942   2.558565   1.403058   2.207668   0.000000
     6  C    4.417933   3.696034   2.260393   2.211561   1.363605
     7  N    4.585643   3.764411   2.284774   1.409126   2.215826
     8  C    6.996050   7.500845   7.010617   6.308900   7.553196
     9  C    7.220957   7.432103   6.867379   5.937826   7.549641
    10  C    7.000750   6.961401   6.139239   5.043133   6.696423
    11  C    5.998334   5.789813   4.846417   3.698897   5.377803
    12  N    8.160250   7.995106   7.002991   5.803045   7.400186
    13  C    8.016454   7.653206   6.485622   5.223525   6.731768
    14  N    6.760385   6.327531   5.139766   3.875702   5.424854
    15  C    9.117496   9.148263   7.892937   7.598496   6.912512
    16  C    9.719850   9.509240   8.134005   7.695731   7.145910
    17  C    8.927913   8.548139   7.104354   6.515937   6.226710
    18  C    7.690586   7.315948   5.873314   5.216336   5.127781
    19  N    9.595304   9.008241   7.517175   6.808129   6.705292
    20  C    8.917770   8.195018   6.692508   5.841116   6.056919
    21  N    7.698471   7.075119   5.581574   4.712282   5.017833
    22  Zn   6.429366   5.690778   4.267499   3.097526   4.200316
    23  H    1.094973   2.182799   3.478472   4.518946   4.265708
    24  H    1.096325   2.201555   2.815049   3.477556   3.665906
    25  H    1.097354   2.211015   2.837623   3.984975   3.095730
    26  H    2.179764   1.095468   2.121290   2.798606   3.414344
    27  H    2.183358   1.098253   2.143551   3.397171   2.797688
    28  H    3.976539   3.062114   2.216549   1.078269   3.263143
    29  H    3.372229   2.844581   2.152243   3.189610   1.014632
    30  H    5.297294   4.671048   3.294792   3.260932   2.163270
    31  H    5.978907   6.571456   6.133700   5.576392   6.653466
    32  H    7.452562   8.086652   7.761471   7.145069   8.379295
    33  H    7.658039   8.156558   7.528440   6.802683   7.897426
    34  H    6.796006   6.991042   6.603980   5.727685   7.462806
    35  H    8.302654   8.489282   7.911655   6.923595   8.590218
    36  H    4.942992   4.764843   3.933503   2.898131   4.608935
    37  H    9.087817   8.974594   8.008900   6.814872   8.400498
    38  H    8.911708   8.466322   7.214116   5.940630   7.334623
    39  H    8.934043   9.045080   7.811054   7.413186   6.986006
    40  H    8.262838   8.318645   7.119029   6.980587   6.061974
    41  H    9.933579  10.048461   8.844544   8.623525   7.820834
    42  H   10.100157   9.832458   8.471955   8.146759   7.366049
    43  H   10.650130  10.447299   9.054745   8.516596   8.134628
    44  H    6.968387   6.778225   5.414500   4.855325   4.706176
    45  H   10.553388   9.934934   8.444990   7.755752   7.592280
    46  H    9.433387   8.568860   7.082074   6.158710   6.548256
    47  O    7.585436   6.527169   5.239305   4.007976   5.397886
    48  H    7.814310   6.621770   5.365699   4.274302   5.456012
    49  H    8.041302   7.004631   5.816649   4.514874   6.145617
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349492   0.000000
     8  C    7.257411   6.488781   0.000000
     9  C    7.160647   6.160969   1.552630   0.000000
    10  C    6.105561   5.032025   2.547617   1.505631   0.000000
    11  C    4.769475   3.655690   3.384542   2.637116   1.386101
    12  N    6.588710   5.506657   3.535056   2.564322   1.401171
    13  C    5.757457   4.678834   4.565657   3.702140   2.260849
    14  N    4.513670   3.377641   4.530415   3.767923   2.286032
    15  C    5.945046   6.403631   8.270299   8.743468   7.769142
    16  C    6.002822   6.367031   8.932168   9.158323   8.001275
    17  C    4.964170   5.145247   8.265681   8.279787   6.999934
    18  C    3.852350   3.882899   7.111845   7.084961   5.801128
    19  N    5.374028   5.410061   9.023595   8.813566   7.421095
    20  C    4.697651   4.484452   8.484926   8.087542   6.630937
    21  N    3.661262   3.359267   7.286904   6.961365   5.542768
    22  Zn   3.040751   2.039596   6.242729   5.670813   4.256862
    23  H    5.457723   5.614593   7.647573   7.888194   7.808942
    24  H    4.550824   4.488740   5.943545   6.209389   6.106438
    25  H    4.256261   4.713887   7.290300   7.678108   7.406644
    26  H    4.369179   4.128968   7.475643   7.235966   6.831983
    27  H    4.063149   4.367106   8.581628   8.521587   8.006870
    28  H    3.237802   2.186711   5.993584   5.410531   4.576204
    29  H    2.119481   3.190048   8.265760   8.386865   7.595397
    30  H    1.078239   2.168252   7.798882   7.774338   6.651189
    31  H    6.471971   5.818185   1.096673   2.201516   2.828198
    32  H    8.194102   7.446868   1.095099   2.182189   3.483493
    33  H    7.464709   6.766300   1.096457   2.205012   2.830424
    34  H    7.231713   6.193544   2.176798   1.096420   2.131467
    35  H    8.135906   7.093952   2.180656   1.097892   2.141619
    36  H    4.228724   3.167971   3.588634   3.060476   2.218279
    37  H    7.574351   6.510276   3.786062   2.851301   2.150118
    38  H    6.236351   5.221711   5.511656   4.675331   3.293556
    39  H    6.018874   6.291239   7.346022   7.863337   6.961325
    40  H    5.209927   5.841413   8.186469   8.696253   7.746677
    41  H    6.924636   7.453174   9.026649   9.603807   8.704658
    42  H    6.272144   6.800232   9.907828  10.129978   8.949034
    43  H    6.951048   7.186355   9.235830   9.435269   8.288745
    44  H    3.570348   3.653855   6.344989   6.493225   5.338634
    45  H    6.276660   6.355949   9.959612   9.735940   8.337699
    46  H    5.220222   4.881198   9.088703   8.528564   7.034532
    47  O    4.402844   3.350689   7.645790   6.723557   5.312742
    48  H    4.522910   3.642979   8.539022   7.635894   6.248505
    49  H    5.225916   4.064658   7.575119   6.492913   5.126301
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.206370   0.000000
    13  C    2.211733   1.364618   0.000000
    14  N    1.409775   2.216204   1.349791   0.000000
    15  C    7.198290   7.529202   6.823737   6.587333   0.000000
    16  C    7.365810   7.568783   6.652683   6.489117   1.543805
    17  C    6.251810   6.555457   5.496983   5.248287   2.539838
    18  C    4.951392   5.520365   4.481443   4.027901   3.053015
    19  N    6.641466   6.831511   5.618170   5.442156   3.875260
    20  C    5.758519   6.078822   4.773975   4.485244   4.775549
    21  N    4.584800   5.187304   3.952865   3.430816   4.431973
    22  Zn   3.067910   4.221854   3.082228   2.048320   5.982239
    23  H    6.881895   9.029111   8.962150   7.722587  10.158245
    24  H    5.222429   7.329841   7.324134   6.137482   8.877691
    25  H    6.389247   8.501803   8.300248   7.056557   8.537508
    26  H    5.722017   7.902381   7.631810   6.337028   9.909261
    27  H    6.795009   8.991798   8.564813   7.222436   9.616220
    28  H    3.312194   5.393241   4.935057   3.643024   8.323365
    29  H    6.307776   8.316476   7.661347   6.375078   7.087378
    30  H    5.370741   6.971218   6.041140   4.921488   5.164008
    31  H    3.208879   3.980351   4.762051   4.425381   7.842771
    32  H    4.375353   4.451079   5.573910   5.573387   9.208438
    33  H    3.721263   3.438902   4.445281   4.613972   7.657867
    34  H    2.905185   3.334983   4.334584   4.175734   9.494489
    35  H    3.466202   2.682928   3.999220   4.384269   9.363623
    36  H    1.077027   3.261627   3.235959   2.183767   7.412329
    37  H    3.188443   1.014791   2.120268   3.190506   8.027296
    38  H    3.262398   2.161321   1.078241   2.171762   6.754297
    39  H    6.534965   6.705455   6.132884   6.009083   1.096955
    40  H    7.037973   7.687606   6.977639   6.531817   1.097098
    41  H    8.203056   8.452726   7.810611   7.633282   1.094271
    42  H    8.220541   8.553643   7.576246   7.322614   2.172481
    43  H    7.801062   7.696074   6.817874   6.867734   2.172736
    44  H    4.505611   5.262955   4.421662   3.858851   2.916390
    45  H    7.602273   7.663616   6.445424   6.365421   4.338482
    46  H    6.164512   6.415077   5.060268   4.823993   5.828925
    47  O    4.274580   5.100309   3.927320   3.231374   7.757805
    48  H    5.157282   6.076455   4.898888   4.168636   8.180003
    49  H    4.260132   4.841059   3.773721   3.283649   8.459315
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.504999   0.000000
    18  C    2.639042   1.385007   0.000000
    19  N    2.563436   1.404331   2.207556   0.000000
    20  C    3.702292   2.262864   2.212759   1.364770   0.000000
    21  N    3.769053   2.286033   1.411112   2.215308   1.348253
    22  Zn   5.640999   4.231234   3.024133   4.227061   3.104665
    23  H   10.793386  10.018884   8.785444  10.681452   9.989542
    24  H    9.527613   8.728383   7.437386   9.439292   8.750591
    25  H    9.228931   8.572128   7.417737   9.337440   8.799056
    26  H   10.205461   9.150299   7.871932   9.518125   8.590483
    27  H    9.935206   9.006121   7.856579   9.419040   8.638364
    28  H    8.384079   7.140696   5.812348   7.350207   6.279224
    29  H    7.403789   6.637878   5.660588   7.183410   6.673198
    30  H    5.138859   4.182820   3.259136   4.627719   4.151385
    31  H    8.579258   7.921195   6.712237   8.748263   8.218178
    32  H    9.940685   9.326270   8.183914  10.108789   9.580017
    33  H    8.349300   7.803454   6.764587   8.616189   8.212545
    34  H    9.901855   8.952107   7.688439   9.442644   8.618303
    35  H    9.724833   8.867619   7.751350   9.339111   8.628806
    36  H    7.675874   6.578286   5.213374   7.032899   6.140729
    37  H    8.061531   7.137009   6.219884   7.392965   6.722314
    38  H    6.375692   5.212382   4.412286   5.141183   4.337582
    39  H    2.197187   2.825759   3.019337   4.172929   4.900895
    40  H    2.197338   2.827001   3.027207   4.171206   4.902482
    41  H    2.173731   3.475876   4.134054   4.712541   5.738405
    42  H    1.099614   2.137910   3.330801   2.853780   4.076434
    43  H    1.099549   2.137052   3.324708   2.856797   4.075277
    44  H    3.065062   2.217790   1.077700   3.263678   3.237287
    45  H    2.851108   2.154607   3.190135   1.014917   2.119547
    46  H    4.676013   3.296317   3.263126   2.162364   1.078287
    47  O    7.125361   5.625478   4.705150   5.113763   3.757249
    48  H    7.462309   5.966625   5.153277   5.331276   3.985445
    49  H    7.837338   6.345235   5.424640   5.813583   4.465595
                   21         22         23         24         25
    21  N    0.000000
    22  Zn   2.037632   0.000000
    23  H    8.778742   7.456926   0.000000
    24  H    7.469584   6.120278   1.773270   0.000000
    25  H    7.596553   6.589644   1.768884   1.777183   0.000000
    26  H    7.483552   5.879004   2.502997   2.539354   3.102753
    27  H    7.609051   6.359249   2.501675   3.099218   2.556991
    28  H    5.174721   3.296117   4.791110   3.705988   4.598490
    29  H    5.702631   5.116693   4.241087   3.957615   2.915171
    30  H    3.257965   3.289158   6.334305   5.452872   4.972407
    31  H    6.947905   5.877354   6.645597   4.933428   6.224936
    32  H    8.379350   7.297459   7.981431   6.366932   7.782299
    33  H    7.075650   6.318717   8.381205   6.644411   7.829461
    34  H    7.462735   5.945593   7.359255   5.781413   7.384256
    35  H    7.596382   6.390165   8.945982   7.286700   8.773554
    36  H    4.890364   3.230758   5.811437   4.171540   5.389123
    37  H    5.940699   5.146922   9.932586   8.219412   9.427231
    38  H    3.796891   3.363523   9.885437   8.275997   9.149056
    39  H    4.387281   5.738199   9.973318   8.567387   8.426066
    40  H    4.393048   5.763240   9.285904   8.105780   7.620437
    41  H    5.496038   7.076417  10.946261   9.708357   9.283961
    42  H    4.324550   6.241069  11.157418  10.018879   9.548545
    43  H    4.319701   6.219282  11.729291  10.392041  10.195661
    44  H    2.185724   3.160706   8.057526   6.652646   6.654136
    45  H    3.189178   5.160114  11.635300  10.427951  10.273225
    46  H    2.169410   3.411525  10.478407   9.295742   9.400900
    47  O    3.370573   2.097735   8.502849   7.375848   7.930440
    48  H    3.795803   2.777432   8.699512   7.734847   8.146666
    49  H    4.112600   2.751116   8.912451   7.750885   8.482336
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.757280   0.000000
    28  H    2.828183   3.909112   0.000000
    29  H    3.845903   2.773798   4.219588   0.000000
    30  H    5.408125   4.928362   4.249760   2.560132   0.000000
    31  H    6.629591   7.637403   5.373008   7.311682   7.044079
    32  H    8.006602   9.168605   6.780858   9.051849   8.773414
    33  H    8.231963   9.213245   6.594328   8.586471   7.867828
    34  H    6.663197   8.082895   5.072456   8.302597   7.966874
    35  H    8.246847   9.577078   6.344863   9.444668   8.710667
    36  H    4.696748   5.796263   2.514898   5.522698   4.980596
    37  H    8.860959   9.983311   6.380925   9.306309   7.914528
    38  H    8.474531   9.321181   5.714405   8.246532   6.375186
    39  H    9.739886   9.625015   8.038864   7.265590   5.392299
    40  H    9.141909   8.726497   7.791330   6.142055   4.411798
    41  H   10.849867  10.484026   9.368493   7.907394   6.115206
    42  H   10.581466  10.146517   8.910444   7.511541   5.301646
    43  H   11.096529  10.919947   9.125931   8.444162   6.132269
    44  H    7.377639   7.383715   5.481033   5.217219   3.108924
    45  H   10.450088  10.297876   8.295631   8.021858   5.480400
    46  H    8.868810   8.974962   6.493363   7.203507   4.770272
    47  O    6.453972   7.068138   3.862172   6.320781   4.709799
    48  H    6.555625   7.023259   4.215974   6.312602   4.781993
    49  H    6.797414   7.605852   4.144232   7.102590   5.609904
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.772501   0.000000
    33  H    1.777422   1.772252   0.000000
    34  H    2.535718   2.499731   3.096998   0.000000
    35  H    3.097599   2.496401   2.552422   1.755989   0.000000
    36  H    3.117204   4.491368   4.112430   3.031093   4.045381
    37  H    4.451423   4.562454   3.544239   3.707918   2.570742
    38  H    5.756271   6.506853   5.264107   5.348143   4.832089
    39  H    6.993613   8.266593   6.670064   8.670632   8.434212
    40  H    7.626415   9.115233   7.689437   9.351172   9.421315
    41  H    8.612442   9.912764   8.351550  10.386050  10.192999
    42  H    9.494432  10.917924   9.365160  10.827691  10.735145
    43  H    9.001796  10.230533   8.560185  10.254618   9.892888
    44  H    5.860952   7.389808   6.009279   7.092153   7.231729
    45  H    9.718255  11.041168   9.510805  10.387471  10.213211
    46  H    8.871459  10.178468   8.875424   8.999195   9.017526
    47  O    7.418194   8.640977   7.832412   6.829648   7.281438
    48  H    8.254042   9.527016   8.750400   7.685203   8.218984
    49  H    7.464347   8.526008   7.801478   6.557855   6.941656
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.218630   0.000000
    38  H    4.249647   2.556337   0.000000
    39  H    6.827592   7.143092   6.113069   0.000000
    40  H    7.093600   8.292305   7.039579   1.784130   0.000000
    41  H    8.416297   8.888174   7.716069   1.767769   1.767458
    42  H    8.454615   9.084195   7.286205   3.093910   2.535747
    43  H    8.236750   8.064243   6.408947   2.536476   3.094204
    44  H    4.665933   5.995949   4.583333   2.680616   2.702492
    45  H    8.024612   8.159129   5.861765   4.745794   4.740576
    46  H    6.570109   7.032665   4.523962   5.959980   5.960731
    47  O    4.485534   5.910559   3.936873   7.594988   7.604968
    48  H    5.253339   6.885589   4.863675   8.134338   7.972171
    49  H    4.580391   5.572753   3.767087   8.207359   8.368324
                   41         42         43         44         45
    41  H    0.000000
    42  H    2.490679   0.000000
    43  H    2.490763   1.760706   0.000000
    44  H    3.997905   3.819157   3.804904   0.000000
    45  H    5.009577   2.894482   2.903086   4.221457   0.000000
    46  H    6.765243   4.956084   4.955836   4.250349   2.556379
    47  O    8.838326   7.601869   7.592954   5.114274   5.826316
    48  H    9.245852   7.811528   7.975697   5.638414   5.957273
    49  H    9.538018   8.379031   8.221351   5.797258   6.493381
                   46         47         48         49
    46  H    0.000000
    47  O    3.410624   0.000000
    48  H    3.486862   0.977217   0.000000
    49  H    4.052107   0.977315   1.612531   0.000000
 Stoichiometry    C15H26N6OZn(2+)
 Framework group  C1[X(C15H26N6OZn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.422357   -3.162347    1.720327
      2          6           0       -3.932047   -3.461326    0.276735
      3          6           0       -2.571612   -2.886397   -0.000338
      4          6           0       -2.170701   -1.742388   -0.671426
      5          7           0       -1.383095   -3.441581    0.497428
      6          6           0       -0.327536   -2.655214    0.141281
      7          7           0       -0.772053   -1.600983   -0.574352
      8          6           0       -3.047877    3.655863    2.473676
      9          6           0       -3.107836    3.895026    0.940749
     10          6           0       -1.983191    3.221281    0.200366
     11          6           0       -1.753613    1.889300   -0.106879
     12          7           0       -0.859115    3.897727   -0.291726
     13          6           0        0.000638    3.004624   -0.862140
     14          7           0       -0.516703    1.761243   -0.771047
     15          6           0        4.101449   -0.396861    3.401268
     16          6           0        4.893765   -0.413059    2.076388
     17          6           0        4.005080   -0.342353    0.863845
     18          6           0        2.629166   -0.256987    0.730365
     19          7           0        4.489730   -0.348802   -0.454191
     20          6           0        3.443559   -0.269671   -1.327037
     21          7           0        2.286242   -0.212642   -0.637726
     22         30           0        0.348977   -0.034012   -1.243565
     23          1           0       -5.419554   -3.589478    1.869064
     24          1           0       -4.484741   -2.082984    1.902019
     25          1           0       -3.758292   -3.599741    2.476561
     26          1           0       -4.640083   -3.039736   -0.445067
     27          1           0       -3.923589   -4.546351    0.107002
     28          1           0       -2.785904   -1.052153   -1.226190
     29          1           0       -1.321935   -4.298928    1.036589
     30          1           0        0.698766   -2.861963    0.399269
     31          1           0       -3.118400    2.587739    2.712065
     32          1           0       -3.884727    4.166385    2.961827
     33          1           0       -2.117618    4.043874    2.905282
     34          1           0       -4.063528    3.523020    0.552933
     35          1           0       -3.091278    4.973682    0.736803
     36          1           0       -2.381522    1.041018    0.107910
     37          1           0       -0.711847    4.900089   -0.233561
     38          1           0        0.944690    3.275730   -1.306967
     39          1           0        3.516421    0.524854    3.508476
     40          1           0        3.423880   -1.256560    3.475045
     41          1           0        4.793260   -0.449077    4.247496
     42          1           0        5.504714   -1.326024    2.027523
     43          1           0        5.597147    0.431938    2.060836
     44          1           0        1.887849   -0.213438    1.511384
     45          1           0        5.468671   -0.404597   -0.716142
     46          1           0        3.550801   -0.256962   -2.399903
     47          8           0        0.280258   -0.029356   -3.340169
     48          1           0        0.455852   -0.803467   -3.910144
     49          1           0       -0.106754    0.706678   -3.853608
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1961150      0.1523068      0.1175756
 Standard basis: LANL2DZ (5D, 7F)
 There are   270 symmetry adapted cartesian basis functions of A   symmetry.
 There are   268 symmetry adapted basis functions of A   symmetry.
   268 basis functions,   693 primitive gaussians,   270 cartesian basis functions
    88 alpha electrons       88 beta electrons
       nuclear repulsion energy      2012.2277438127 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12808 LenP2D=   49777.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   268 RedAO= T EigKep=  1.60D-03  NBF=   268
 NBsUse=   268 1.00D-06 EigRej= -1.00D+00 NBFU=   268
 Initial guess from the checkpoint file:  "crystal_high_re_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999989    0.000028    0.000367    0.004756 Ang=   0.55 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1056.09038747     A.U. after   10 cycles
            NFock= 10  Conv=0.45D-08     -V/T= 1.9603
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12808 LenP2D=   49777.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000126074   -0.000086555   -0.000238812
      3        6          -0.000192610    0.000276079   -0.000210261
      4        6          -0.000271072   -0.000587597   -0.000341461
      5        7          -0.000037616    0.000517758    0.000492742
      6        6          -0.000071048   -0.000186873    0.000225078
      7        7           0.000701026   -0.000104301   -0.000551241
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000078249    0.000143027   -0.000343163
     10        6          -0.000433524   -0.000740365    0.000536465
     11        6          -0.000237713    0.000552999   -0.000847675
     12        7           0.000494292   -0.000113928    0.000060386
     13        6          -0.000234058    0.000436656   -0.000464620
     14        7           0.000966865   -0.000836833    0.000856107
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000001081   -0.000071101    0.000137470
     17        6          -0.000035079    0.000022742    0.000105340
     18        6           0.000180077   -0.000266137   -0.000015387
     19        7          -0.000273297   -0.000033269   -0.000057757
     20        6           0.000403302   -0.000261426   -0.000005020
     21        7          -0.000393234    0.000493714    0.000094381
     22       30          -0.001422781    0.001088044   -0.001225782
     23        1          -0.000058046    0.000001286    0.000024406
     24        1          -0.000046087   -0.000056636   -0.000005438
     25        1          -0.000000728   -0.000031234   -0.000020083
     26        1          -0.000030352   -0.000073891    0.000109660
     27        1          -0.000056685   -0.000073066   -0.000066766
     28        1           0.000107591    0.000285751    0.000179552
     29        1           0.000048580    0.000019689    0.000014548
     30        1           0.000033601   -0.000103704   -0.000230712
     31        1           0.000001372    0.000109411   -0.000083044
     32        1          -0.000038435    0.000044179    0.000043592
     33        1           0.000018081    0.000040111    0.000010619
     34        1           0.000003880    0.000058528    0.000087176
     35        1          -0.000058977   -0.000013302   -0.000060914
     36        1           0.000166235   -0.000095518    0.000388124
     37        1           0.000016769    0.000007363    0.000026033
     38        1           0.000121956   -0.000135062   -0.000004319
     39        1           0.000030816   -0.000016596    0.000044486
     40        1           0.000011795    0.000008976    0.000008805
     41        1           0.000035401    0.000019523    0.000034998
     42        1           0.000030271   -0.000009896   -0.000098148
     43        1          -0.000026421    0.000039064    0.000013185
     44        1           0.000005052    0.000255380    0.000075096
     45        1           0.000027834    0.000007407    0.000014616
     46        1           0.000049533    0.000119411   -0.000040779
     47        8           0.000394759   -0.000572979    0.002157023
     48        1          -0.000464924    0.000066478   -0.000436518
     49        1           0.000304202    0.000034080   -0.000365143
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002157023 RMS     0.000363999

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001305393 RMS     0.000164864
 Search for a local minimum.
 Step number  15 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   13   14   15
 DE= -1.22D-04 DEPred=-9.97D-05 R= 1.23D+00
 TightC=F SS=  1.41D+00  RLast= 2.24D-01 DXNew= 3.0333D+00 6.7311D-01
 Trust test= 1.23D+00 RLast= 2.24D-01 DXMaxT set to 1.80D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00098   0.00205   0.00230   0.00231   0.00234
     Eigenvalues ---    0.00576   0.00736   0.00941   0.01015   0.01186
     Eigenvalues ---    0.01389   0.01426   0.01504   0.01585   0.01640
     Eigenvalues ---    0.01831   0.01855   0.01870   0.01924   0.01974
     Eigenvalues ---    0.02026   0.02061   0.02116   0.02172   0.02266
     Eigenvalues ---    0.02298   0.02389   0.02577   0.03105   0.03950
     Eigenvalues ---    0.04045   0.04186   0.04466   0.04741   0.05289
     Eigenvalues ---    0.05314   0.05326   0.05362   0.05365   0.05380
     Eigenvalues ---    0.05552   0.05558   0.05574   0.06744   0.07445
     Eigenvalues ---    0.08077   0.09274   0.09419   0.09451   0.09462
     Eigenvalues ---    0.10985   0.11515   0.11807   0.12833   0.12882
     Eigenvalues ---    0.12889   0.14331   0.15668   0.15991   0.15995
     Eigenvalues ---    0.15998   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16003
     Eigenvalues ---    0.16004   0.16008   0.16022   0.16039   0.16104
     Eigenvalues ---    0.16276   0.17346   0.18807   0.20353   0.22103
     Eigenvalues ---    0.22573   0.22771   0.22780   0.23384   0.23582
     Eigenvalues ---    0.23880   0.24219   0.24725   0.24815   0.25228
     Eigenvalues ---    0.26597   0.27416   0.27527   0.28118   0.31846
     Eigenvalues ---    0.31958   0.32258   0.33710   0.33721   0.33769
     Eigenvalues ---    0.33786   0.33843   0.33909   0.34021   0.34024
     Eigenvalues ---    0.34091   0.34107   0.34184   0.34214   0.34244
     Eigenvalues ---    0.34277   0.34442   0.35740   0.36129   0.36197
     Eigenvalues ---    0.36329   0.36344   0.36425   0.39222   0.39762
     Eigenvalues ---    0.40743   0.42737   0.42877   0.43035   0.45377
     Eigenvalues ---    0.45419   0.45527   0.45559   0.45579   0.46276
     Eigenvalues ---    0.48789   0.49562   0.49754   0.50519   0.53398
     Eigenvalues ---    0.54354   0.55203   0.553691000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    15   14   13   12   11
 RFO step:  Lambda=-2.11935218D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    2.00884   -1.24909    0.00838    0.41137   -0.17951
 Iteration  1 RMS(Cart)=  0.04325826 RMS(Int)=  0.00084890
 Iteration  2 RMS(Cart)=  0.00125035 RMS(Int)=  0.00005041
 Iteration  3 RMS(Cart)=  0.00000004 RMS(Int)=  0.00005041
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39531  -0.00021   0.00000   0.00000   0.00000  -6.39531
    Y1       -5.00424  -0.00010   0.00002   0.00000   0.00000  -5.00424
    Z1        5.81252  -0.00008   0.00000   0.00000   0.00000   5.81252
    X8       -3.86639  -0.00002  -0.00001   0.00000   0.00000  -3.86639
    Y8        7.95286   0.00023  -0.00002   0.00000   0.00000   7.95286
    Z8        5.10348  -0.00009   0.00000   0.00000   0.00000   5.10348
   X15        9.87690   0.00005   0.00001   0.00000   0.00000   9.87690
   Y15        0.52829   0.00005   0.00000   0.00000   0.00000   0.52829
   Z15        4.60239   0.00020   0.00000   0.00000   0.00000   4.60239
    R1        2.93592   0.00007  -0.00055   0.00001  -0.00053   2.93540
    R2        2.06920   0.00006  -0.00003  -0.00007  -0.00011   2.06909
    R3        2.07175  -0.00005   0.00009   0.00004   0.00013   2.07189
    R4        2.07370   0.00000   0.00008   0.00002   0.00011   2.07381
    R5        2.83969  -0.00009   0.00002  -0.00013  -0.00010   2.83959
    R6        2.07014  -0.00006   0.00003  -0.00007  -0.00004   2.07009
    R7        2.07540   0.00008   0.00001   0.00015   0.00016   2.07555
    R8        2.61837  -0.00014   0.00052  -0.00002   0.00046   2.61884
    R9        2.65140   0.00002  -0.00085   0.00002  -0.00082   2.65058
   R10        2.66286   0.00018  -0.00013   0.00028   0.00014   2.66301
   R11        2.03763   0.00001   0.00001   0.00003   0.00004   2.03767
   R12        2.57684  -0.00013   0.00036  -0.00008   0.00030   2.57714
   R13        1.91738   0.00000  -0.00003   0.00000  -0.00002   1.91735
   R14        2.55017   0.00000  -0.00014  -0.00001  -0.00015   2.55002
   R15        2.03758   0.00004   0.00002  -0.00001   0.00001   2.03759
   R16        3.85428  -0.00042   0.00087  -0.00074   0.00013   3.85441
   R17        2.93405   0.00006  -0.00090   0.00029  -0.00058   2.93347
   R18        2.07241  -0.00013   0.00030  -0.00010   0.00017   2.07259
   R19        2.06944   0.00007  -0.00007   0.00000   0.00000   2.06944
   R20        2.07200   0.00003  -0.00003  -0.00013  -0.00021   2.07179
   R21        2.84523   0.00001   0.00051  -0.00006   0.00038   2.84561
   R22        2.07193  -0.00003   0.00018   0.00002   0.00020   2.07213
   R23        2.07471   0.00001   0.00016  -0.00011   0.00005   2.07476
   R24        2.61935  -0.00041   0.00040   0.00007   0.00041   2.61976
   R25        2.64783   0.00043  -0.00080   0.00031  -0.00048   2.64735
   R26        2.66409  -0.00005   0.00103  -0.00049   0.00047   2.66456
   R27        2.03529   0.00015  -0.00017   0.00020   0.00003   2.03532
   R28        2.57875  -0.00010   0.00014  -0.00004   0.00011   2.57886
   R29        1.91768   0.00001  -0.00009   0.00008  -0.00001   1.91767
   R30        2.55074   0.00011  -0.00086   0.00028  -0.00058   2.55016
   R31        2.03758   0.00007  -0.00004  -0.00005  -0.00009   2.03749
   R32        3.87076  -0.00091   0.00281  -0.00297  -0.00023   3.87053
   R33        2.91737  -0.00012   0.00019   0.00003   0.00026   2.91763
   R34        2.07294  -0.00002   0.00000  -0.00005  -0.00012   2.07282
   R35        2.07321  -0.00001  -0.00001   0.00004   0.00003   2.07324
   R36        2.06787   0.00005  -0.00002   0.00003   0.00006   2.06793
   R37        2.84404  -0.00002  -0.00001  -0.00002  -0.00006   2.84398
   R38        2.07797   0.00003   0.00010  -0.00003   0.00008   2.07805
   R39        2.07785   0.00001  -0.00015   0.00003  -0.00012   2.07773
   R40        2.61728  -0.00003   0.00007  -0.00005  -0.00006   2.61723
   R41        2.65380  -0.00005  -0.00013  -0.00003  -0.00015   2.65365
   R42        2.66662   0.00021   0.00005   0.00005   0.00006   2.66667
   R43        2.03656   0.00009  -0.00004   0.00007   0.00003   2.03659
   R44        2.57904  -0.00025   0.00047  -0.00005   0.00046   2.57950
   R45        1.91792   0.00002  -0.00003   0.00003   0.00000   1.91791
   R46        2.54783   0.00027  -0.00061   0.00021  -0.00039   2.54744
   R47        2.03767   0.00002  -0.00001   0.00005   0.00004   2.03771
   R48        3.85057  -0.00001   0.00008   0.00055   0.00058   3.85115
   R49        3.96414  -0.00131  -0.00819  -0.00495  -0.01315   3.95100
   R50        1.84667   0.00014  -0.00042   0.00043   0.00001   1.84668
   R51        1.84686   0.00005  -0.00018   0.00020   0.00003   1.84689
    A1        1.91618   0.00001   0.00005  -0.00012  -0.00007   1.91611
    A2        1.94058   0.00001   0.00031   0.00017   0.00048   1.94106
    A3        1.95266  -0.00004   0.00065  -0.00001   0.00063   1.95329
    A4        1.88569  -0.00003   0.00004  -0.00011  -0.00006   1.88563
    A5        1.87761   0.00001  -0.00060  -0.00017  -0.00077   1.87684
    A6        1.88877   0.00003  -0.00050   0.00023  -0.00028   1.88849
    A7        1.96428  -0.00025   0.00073  -0.00002   0.00073   1.96501
    A8        1.91155   0.00004   0.00026   0.00022   0.00045   1.91200
    A9        1.91363   0.00006  -0.00012  -0.00019  -0.00030   1.91332
   A10        1.89274   0.00016  -0.00195   0.00038  -0.00157   1.89117
   A11        1.92040   0.00006   0.00080  -0.00016   0.00064   1.92103
   A12        1.85809  -0.00007   0.00023  -0.00023   0.00001   1.85810
   A13        2.30117   0.00041  -0.00236   0.00115  -0.00124   2.29993
   A14        2.15327  -0.00041   0.00205  -0.00108   0.00102   2.15428
   A15        1.82703  -0.00001   0.00034  -0.00012   0.00020   1.82723
   A16        1.91419  -0.00005  -0.00038   0.00020  -0.00016   1.91403
   A17        2.23018   0.00017  -0.00053   0.00044  -0.00009   2.23009
   A18        2.13828  -0.00012   0.00071  -0.00054   0.00017   2.13845
   A19        1.91227   0.00011  -0.00010   0.00005  -0.00005   1.91222
   A20        2.18210  -0.00001   0.00059  -0.00004   0.00055   2.18266
   A21        2.18881  -0.00010  -0.00049  -0.00002  -0.00051   2.18829
   A22        1.91137  -0.00008  -0.00001   0.00019   0.00017   1.91154
   A23        2.16970   0.00011  -0.00080   0.00017  -0.00063   2.16907
   A24        2.20211  -0.00003   0.00081  -0.00036   0.00046   2.20257
   A25        1.85989   0.00003   0.00016  -0.00029  -0.00015   1.85975
   A26        2.21435  -0.00018   0.00023  -0.00099  -0.00086   2.21348
   A27        2.20574   0.00015  -0.00058   0.00122   0.00069   2.20643
   A28        1.94138  -0.00005   0.00057  -0.00017   0.00040   1.94178
   A29        1.91642   0.00002  -0.00023   0.00021  -0.00008   1.91634
   A30        1.94647   0.00001   0.00009  -0.00035  -0.00024   1.94623
   A31        1.88390   0.00002  -0.00055   0.00006  -0.00051   1.88339
   A32        1.88984   0.00002  -0.00035   0.00025  -0.00005   1.88979
   A33        1.88379  -0.00002   0.00046   0.00002   0.00046   1.88425
   A34        1.96896  -0.00007   0.00122  -0.00101   0.00002   1.96898
   A35        1.90776  -0.00006   0.00057  -0.00035   0.00028   1.90803
   A36        1.91151   0.00008  -0.00089   0.00049  -0.00034   1.91118
   A37        1.90215   0.00009   0.00036   0.00065   0.00106   1.90321
   A38        1.91456   0.00000  -0.00111   0.00025  -0.00081   1.91375
   A39        1.85541  -0.00003  -0.00023   0.00003  -0.00022   1.85519
   A40        2.29525   0.00031   0.00107   0.00067   0.00165   2.29691
   A41        2.16025  -0.00015  -0.00125  -0.00079  -0.00198   2.15828
   A42        1.82678  -0.00015   0.00021   0.00009   0.00032   1.82711
   A43        1.91456   0.00017  -0.00071   0.00032  -0.00039   1.91417
   A44        2.23457  -0.00012   0.00088  -0.00003   0.00085   2.23542
   A45        2.13403  -0.00005  -0.00014  -0.00029  -0.00044   2.13360
   A46        1.91376   0.00010   0.00028  -0.00055  -0.00029   1.91348
   A47        2.18114  -0.00006   0.00005  -0.00002   0.00004   2.18118
   A48        2.18828  -0.00005  -0.00033   0.00057   0.00025   2.18852
   A49        1.91048  -0.00019  -0.00009   0.00055   0.00044   1.91092
   A50        2.16460   0.00025  -0.00084   0.00011  -0.00071   2.16389
   A51        2.20810  -0.00006   0.00093  -0.00067   0.00027   2.20837
   A52        1.85917   0.00007   0.00029  -0.00040  -0.00009   1.85908
   A53        2.16410  -0.00004  -0.00239   0.00027  -0.00226   2.16184
   A54        2.25210  -0.00001   0.00079   0.00016   0.00101   2.25311
   A55        1.94593   0.00006  -0.00005   0.00007   0.00004   1.94597
   A56        1.94599   0.00001  -0.00016   0.00007  -0.00011   1.94589
   A57        1.91633  -0.00001   0.00005   0.00004   0.00005   1.91637
   A58        1.89914  -0.00002  -0.00001   0.00003   0.00006   1.89921
   A59        1.87726  -0.00004   0.00042  -0.00014   0.00030   1.87755
   A60        1.87660  -0.00001  -0.00023  -0.00008  -0.00034   1.87626
   A61        1.96913   0.00006  -0.00027  -0.00016  -0.00053   1.96860
   A62        1.90922   0.00003  -0.00055   0.00016  -0.00033   1.90888
   A63        1.90963  -0.00001   0.00041   0.00013   0.00054   1.91017
   A64        1.90846  -0.00006  -0.00005  -0.00030  -0.00033   1.90813
   A65        1.90735  -0.00002   0.00053   0.00019   0.00075   1.90810
   A66        1.85668   0.00000  -0.00005  -0.00001  -0.00007   1.85660
   A67        2.30118   0.00017  -0.00051  -0.00025  -0.00086   2.30032
   A68        2.15576  -0.00017   0.00050   0.00027   0.00087   2.15663
   A69        1.82624   0.00000   0.00000   0.00000  -0.00001   1.82624
   A70        1.91431   0.00000  -0.00011   0.00013   0.00005   1.91435
   A71        2.23445  -0.00005   0.00013  -0.00026  -0.00016   2.23430
   A72        2.13433   0.00005   0.00000   0.00005   0.00003   2.13437
   A73        1.91287   0.00011  -0.00005  -0.00002  -0.00009   1.91278
   A74        2.18385  -0.00008   0.00027  -0.00004   0.00023   2.18409
   A75        2.18646  -0.00003  -0.00022   0.00007  -0.00015   2.18631
   A76        1.91078   0.00002  -0.00007   0.00010   0.00000   1.91078
   A77        2.16613  -0.00006   0.00011   0.00000   0.00011   2.16624
   A78        2.20628   0.00004  -0.00003  -0.00009  -0.00011   2.20616
   A79        1.86058  -0.00014   0.00023  -0.00020   0.00003   1.86061
   A80        2.12006   0.00015  -0.00326  -0.00026  -0.00373   2.11633
   A81        2.30204   0.00000   0.00319   0.00057   0.00389   2.30593
   A82        1.94483   0.00025   0.00514   0.00375   0.00896   1.95379
   A83        1.93655  -0.00004   0.00468  -0.00137   0.00340   1.93995
   A84        1.88771  -0.00048  -0.01475  -0.00731  -0.02213   1.86558
   A85        1.99331  -0.00030  -0.00489  -0.00454  -0.00962   1.98369
   A86        1.78725   0.00041   0.00850   0.00628   0.01497   1.80222
   A87        1.90552   0.00017   0.00042   0.00348   0.00393   1.90945
   A88        2.18377   0.00052  -0.00805  -0.00252  -0.01077   2.17300
   A89        2.14090   0.00003   0.01141   0.00334   0.01455   2.15545
   A90        1.94048  -0.00051   0.00124  -0.00085   0.00017   1.94065
    D1        3.12944   0.00003  -0.00404   0.00002  -0.00403   3.12542
    D2        1.02265  -0.00004  -0.00223  -0.00060  -0.00283   1.01983
    D3       -1.01019  -0.00001  -0.00259  -0.00034  -0.00292  -1.01311
    D4        1.04371   0.00005  -0.00432   0.00013  -0.00421   1.03949
    D5       -1.06308  -0.00002  -0.00251  -0.00049  -0.00302  -1.06609
    D6       -3.09592   0.00001  -0.00287  -0.00023  -0.00311  -3.09903
    D7       -1.07042   0.00003  -0.00436  -0.00028  -0.00463  -1.07505
    D8        3.10597  -0.00004  -0.00254  -0.00089  -0.00343   3.10254
    D9        1.07313  -0.00002  -0.00290  -0.00064  -0.00352   1.06961
   D10       -1.75596  -0.00005  -0.02661  -0.01275  -0.03935  -1.79531
   D11        1.31242  -0.00011  -0.02594  -0.01385  -0.03978   1.27264
   D12        0.36159  -0.00005  -0.02716  -0.01223  -0.03939   0.32220
   D13       -2.85322  -0.00010  -0.02649  -0.01333  -0.03982  -2.89304
   D14        2.38747  -0.00001  -0.02756  -0.01237  -0.03993   2.34754
   D15       -0.82734  -0.00006  -0.02689  -0.01347  -0.04036  -0.86769
   D16        3.07069   0.00000   0.00062   0.00267   0.00329   3.07398
   D17       -0.10588   0.00016  -0.00488   0.00548   0.00060  -0.10527
   D18       -0.00771   0.00007  -0.00004   0.00366   0.00362  -0.00409
   D19        3.09891   0.00022  -0.00554   0.00647   0.00093   3.09984
   D20       -3.07993  -0.00014   0.00073  -0.00432  -0.00359  -3.08352
   D21        0.06523   0.00001   0.00023  -0.00122  -0.00100   0.06423
   D22        0.00530  -0.00016   0.00112  -0.00511  -0.00399   0.00131
   D23       -3.13272  -0.00001   0.00061  -0.00201  -0.00139  -3.13411
   D24        0.00740   0.00006  -0.00105  -0.00094  -0.00198   0.00542
   D25       -3.05212   0.00010   0.00217  -0.00023   0.00194  -3.05017
   D26       -3.10141  -0.00010   0.00414  -0.00360   0.00054  -3.10087
   D27        0.12225  -0.00005   0.00736  -0.00289   0.00447   0.12672
   D28       -0.00085   0.00021  -0.00184   0.00476   0.00292   0.00207
   D29       -3.13995   0.00015  -0.00272   0.00360   0.00087  -3.13908
   D30        3.13715   0.00005  -0.00133   0.00164   0.00032   3.13747
   D31       -0.00195  -0.00001  -0.00221   0.00049  -0.00173  -0.00368
   D32       -0.00393  -0.00016   0.00175  -0.00233  -0.00059  -0.00452
   D33        3.05611  -0.00022  -0.00139  -0.00317  -0.00459   3.05153
   D34        3.13511  -0.00010   0.00265  -0.00115   0.00151   3.13662
   D35       -0.08803  -0.00016  -0.00049  -0.00199  -0.00249  -0.09052
   D36        0.76945   0.00021   0.00202   0.00750   0.00957   0.77903
   D37        3.01160  -0.00002   0.00339   0.00331   0.00662   3.01822
   D38       -1.18202  -0.00013  -0.00258   0.00217  -0.00036  -1.18238
   D39       -2.27438   0.00028   0.00581   0.00844   0.01431  -2.26007
   D40       -0.03223   0.00005   0.00718   0.00425   0.01135  -0.02088
   D41        2.05734  -0.00007   0.00120   0.00311   0.00437   2.06171
   D42       -1.05828   0.00000  -0.00147   0.00281   0.00129  -1.05699
   D43        1.06091   0.00003   0.00021   0.00272   0.00285   1.06376
   D44        3.08716   0.00000  -0.00024   0.00283   0.00255   3.08971
   D45        3.14074   0.00000  -0.00099   0.00270   0.00172  -3.14073
   D46       -1.02326   0.00002   0.00069   0.00261   0.00328  -1.01997
   D47        1.00299  -0.00001   0.00024   0.00272   0.00299   1.00597
   D48        1.05348   0.00000  -0.00146   0.00277   0.00135   1.05483
   D49       -3.11051   0.00003   0.00022   0.00267   0.00291  -3.10760
   D50       -1.08427   0.00000  -0.00024   0.00279   0.00261  -1.08165
   D51        1.28813  -0.00001  -0.02035  -0.01593  -0.03630   1.25183
   D52       -1.80067  -0.00003  -0.02138  -0.01499  -0.03635  -1.83702
   D53       -0.83423   0.00005  -0.02215  -0.01527  -0.03742  -0.87165
   D54        2.36015   0.00003  -0.02317  -0.01433  -0.03747   2.32268
   D55       -2.85901   0.00004  -0.02145  -0.01581  -0.03731  -2.89632
   D56        0.33537   0.00003  -0.02248  -0.01487  -0.03735   0.29802
   D57       -3.09624  -0.00010  -0.00188  -0.00014  -0.00194  -3.09818
   D58        0.03907  -0.00018   0.00560  -0.00218   0.00344   0.04251
   D59        0.00000  -0.00009  -0.00105  -0.00097  -0.00196  -0.00196
   D60        3.13531  -0.00017   0.00644  -0.00301   0.00341   3.13872
   D61        3.09778   0.00017   0.00074   0.00072   0.00139   3.09917
   D62       -0.04705   0.00005   0.00175  -0.00092   0.00079  -0.04626
   D63       -0.00296   0.00015  -0.00009   0.00143   0.00130  -0.00166
   D64        3.13539   0.00002   0.00092  -0.00022   0.00070   3.13609
   D65        0.00293   0.00000   0.00181   0.00018   0.00194   0.00487
   D66        3.02106   0.00016  -0.00847   0.00048  -0.00809   3.01297
   D67       -3.13281   0.00008  -0.00517   0.00208  -0.00307  -3.13588
   D68       -0.11468   0.00024  -0.01545   0.00237  -0.01310  -0.12778
   D69        0.00496  -0.00016   0.00124  -0.00138  -0.00013   0.00483
   D70       -3.13242  -0.00007   0.00005  -0.00132  -0.00123  -3.13364
   D71       -3.13337  -0.00003   0.00023   0.00028   0.00047  -3.13290
   D72        0.01244   0.00005  -0.00097   0.00033  -0.00063   0.01181
   D73       -0.00478   0.00010  -0.00184   0.00073  -0.00109  -0.00586
   D74       -3.01453  -0.00007   0.00945   0.00041   0.00996  -3.00457
   D75        3.13247   0.00001  -0.00061   0.00067   0.00004   3.13251
   D76        0.12271  -0.00016   0.01068   0.00035   0.01109   0.13380
   D77       -0.03475  -0.00012  -0.00453  -0.01126  -0.01579  -0.05054
   D78       -2.24622  -0.00004  -0.01136  -0.00883  -0.02012  -2.26633
   D79        1.97954  -0.00035  -0.01481  -0.01472  -0.02942   1.95012
   D80        2.95425   0.00008  -0.01737  -0.01094  -0.02836   2.92589
   D81        0.74278   0.00017  -0.02420  -0.00851  -0.03268   0.71010
   D82       -1.31465  -0.00015  -0.02765  -0.01440  -0.04199  -1.35664
   D83       -1.06199  -0.00002   0.00174  -0.00120   0.00054  -1.06145
   D84        3.09281   0.00000   0.00239  -0.00082   0.00155   3.09436
   D85        1.06528  -0.00002   0.00253  -0.00097   0.00152   1.06680
   D86        1.06457   0.00000   0.00158  -0.00107   0.00057   1.06514
   D87       -1.06382   0.00002   0.00223  -0.00069   0.00158  -1.06224
   D88       -3.09135   0.00001   0.00237  -0.00084   0.00155  -3.08980
   D89       -3.14070  -0.00001   0.00122  -0.00109   0.00012  -3.14058
   D90        1.01410   0.00002   0.00187  -0.00071   0.00113   1.01523
   D91       -1.01343   0.00000   0.00201  -0.00087   0.00110  -1.01233
   D92        0.00953   0.00005  -0.01180  -0.00337  -0.01521  -0.00568
   D93       -3.13611   0.00006  -0.01093   0.00319  -0.00780   3.13927
   D94        2.13834   0.00008  -0.01273  -0.00349  -0.01623   2.12212
   D95       -1.00730   0.00009  -0.01186   0.00307  -0.00881  -1.01611
   D96       -2.11902   0.00003  -0.01252  -0.00356  -0.01608  -2.13510
   D97        1.01852   0.00004  -0.01165   0.00300  -0.00866   1.00986
   D98        3.13812   0.00006   0.00287  -0.00290  -0.00007   3.13805
   D99        0.01099   0.00009   0.00138   0.00377   0.00515   0.01614
   D100       0.00002   0.00005   0.00212  -0.00855  -0.00646  -0.00644
   D101      -3.12711   0.00009   0.00063  -0.00189  -0.00123  -3.12835
   D102      -3.13780  -0.00005  -0.00256   0.00369   0.00117  -3.13663
   D103       0.00460  -0.00003  -0.00284  -0.00027  -0.00309   0.00151
   D104       0.00068  -0.00004  -0.00189   0.00874   0.00688   0.00756
   D105      -3.14011  -0.00002  -0.00217   0.00478   0.00261  -3.13749
   D106      -0.00071  -0.00005  -0.00161   0.00538   0.00379   0.00307
   D107      -3.11218  -0.00012  -0.00454   0.00218  -0.00225  -3.11443
   D108       3.12741  -0.00008  -0.00022  -0.00084  -0.00109   3.12632
   D109       0.01594  -0.00015  -0.00315  -0.00403  -0.00713   0.00882
   D110      -0.00116   0.00002   0.00096  -0.00575  -0.00480  -0.00597
   D111       3.14111   0.00000   0.00129  -0.00293  -0.00165   3.13946
   D112       3.13962  -0.00001   0.00123  -0.00178  -0.00053   3.13909
   D113      -0.00129  -0.00003   0.00157   0.00104   0.00262   0.00132
   D114       0.00114   0.00002   0.00038   0.00027   0.00065   0.00179
   D115       3.10821   0.00011   0.00350   0.00391   0.00741   3.11562
   D116      -3.14115   0.00004   0.00004  -0.00262  -0.00259   3.13944
   D117      -0.03408   0.00013   0.00316   0.00101   0.00417  -0.02991
   D118      -1.05132  -0.00012   0.00391   0.00415   0.00804  -1.04329
   D119       1.16444  -0.00005   0.01100   0.00440   0.01528   1.17972
   D120      -3.13022   0.00039   0.01898   0.01180   0.03075  -3.09947
   D121       2.12906  -0.00022   0.00030   0.00006   0.00037   2.12943
   D122      -1.93836  -0.00015   0.00739   0.00031   0.00761  -1.93075
   D123       0.05016   0.00029   0.01537   0.00771   0.02308   0.07325
   D124      -0.87575   0.00029   0.03706   0.03484   0.07179  -0.80396
   D125       2.04481   0.00040   0.06285   0.03455   0.09729   2.14210
   D126      -2.93112   0.00001   0.03323   0.03062   0.06391  -2.86721
   D127      -0.01056   0.00011   0.05901   0.03032   0.08941   0.07885
   D128       1.23324   0.00006   0.03413   0.03084   0.06500   1.29824
   D129      -2.12939   0.00016   0.05991   0.03055   0.09051  -2.03888
         Item               Value     Threshold  Converged?
 Maximum Force            0.001305     0.000450     NO 
 RMS     Force            0.000166     0.000300     YES
 Maximum Displacement     0.219646     0.001800     NO 
 RMS     Displacement     0.043579     0.001200     NO 
 Predicted change in Energy=-6.292826D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384250   -2.648132    3.075852
      2          6           0       -3.242934   -3.075935    1.589281
      3          6           0       -1.989747   -2.544899    0.952523
      4          6           0       -1.773333   -1.492172    0.077620
      5          7           0       -0.708564   -3.039197    1.238172
      6          6           0        0.223879   -2.308632    0.562389
      7          7           0       -0.391481   -1.347648   -0.157857
      8          6           0       -2.046003    4.208473    2.700645
      9          6           0       -2.403335    4.329873    1.194895
     10          6           0       -1.462982    3.557927    0.307557
     11          6           0       -1.301829    2.196663    0.100525
     12          7           0       -0.472174    4.156872   -0.481196
     13          6           0        0.246197    3.192123   -1.125822
     14          7           0       -0.237111    1.975785   -0.797117
     15          6           0        5.226630    0.279561    2.435481
     16          6           0        5.700897    0.093937    0.977957
     17          6           0        4.561094    0.035230   -0.003028
     18          6           0        3.189111    0.111117    0.170366
     19          7           0        4.735444   -0.125774   -1.387083
     20          6           0        3.517784   -0.134290   -2.003924
     21          7           0        2.545377    0.007221   -1.081088
     22         30           0        0.516954    0.123596   -1.239716
     23          1           0       -4.317694   -3.044667    3.488503
     24          1           0       -3.406356   -1.556372    3.174125
     25          1           0       -2.561146   -3.031222    3.692337
     26          1           0       -4.102510   -2.707867    1.018616
     27          1           0       -3.267348   -4.171605    1.516805
     28          1           0       -2.511677   -0.872171   -0.405240
     29          1           0       -0.509665   -3.823966    1.849753
     30          1           0        1.286150   -2.487532    0.609169
     31          1           0       -2.090194    3.165479    3.036957
     32          1           0       -2.758969    4.785682    3.298771
     33          1           0       -1.040843    4.594186    2.907640
     34          1           0       -3.425621    3.967268    1.034221
     35          1           0       -2.402219    5.388021    0.902071
     36          1           0       -1.868743    1.387755    0.529824
     37          1           0       -0.317763    5.156651   -0.561130
     38          1           0        1.071396    3.397118   -1.788787
     39          1           0        4.670257    1.216521    2.560886
     40          1           0        4.592878   -0.554632    2.761269
     41          1           0        6.091538    0.316712    3.104845
     42          1           0        6.294208   -0.828818    0.902170
     43          1           0        6.374353    0.918834    0.704325
     44          1           0        2.642743    0.247111    1.089310
     45          1           0        5.630655   -0.218278   -1.856225
     46          1           0        3.379500   -0.242832   -3.067805
     47          8           0       -0.040951   -0.157029   -3.235047
     48          1           0       -0.033676   -1.018712   -3.695930
     49          1           0       -0.488277    0.526691   -3.771334
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553345   0.000000
     3  C    2.542406   1.502644   0.000000
     4  C    3.594537   2.636884   1.385830   0.000000
     5  N    3.269450   2.558840   1.402625   2.207692   0.000000
     6  C    4.410369   3.696222   2.260125   2.211439   1.363766
     7  N    4.593996   3.764340   2.284909   1.409202   2.216027
     8  C    6.996050   7.465278   6.976183   6.281079   7.513740
     9  C    7.293336   7.463676   6.891465   5.961662   7.561569
    10  C    7.061863   6.987073   6.159379   5.064848   6.705017
    11  C    6.054840   5.812450   4.866368   3.718917   5.390773
    12  N    8.212239   8.017325   7.019424   5.823829   7.402400
    13  C    8.058709   7.670357   6.498644   5.241124   6.732710
    14  N    6.803307   6.344269   5.154567   3.892540   5.432745
    15  C    9.117496   9.149259   7.890047   7.595922   6.904653
    16  C    9.719054   9.508624   8.130813   7.693534   7.139008
    17  C    8.933556   8.550886   7.105185   6.516473   6.225911
    18  C    7.698337   7.317229   5.872543   5.215840   5.124116
    19  N    9.602579   9.012032   7.520247   6.810035   6.709487
    20  C    8.930936   8.201934   6.699590   5.845732   6.067264
    21  N    7.713075   7.081050   5.587149   4.716146   5.024715
    22  Zn   6.444067   5.690078   4.267356   3.097014   4.200605
    23  H    1.094914   2.182460   3.478549   4.529695   4.253215
    24  H    1.096396   2.201706   2.814158   3.501319   3.636587
    25  H    1.097411   2.211262   2.840702   4.006932   3.074907
    26  H    2.179836   1.095446   2.120069   2.790780   3.417141
    27  H    2.182949   1.098335   2.144027   3.388613   2.812003
    28  H    4.004176   3.060952   2.216743   1.078288   3.263130
    29  H    3.339034   2.845726   2.152133   3.189762   1.014620
    30  H    5.284218   4.671129   3.294341   3.260939   2.163068
    31  H    5.956020   6.509980   6.079752   5.527367   6.606250
    32  H    7.463395   8.059877   7.735244   7.124517   8.347393
    33  H    7.613871   8.088142   7.462536   6.751986   7.820875
    34  H    6.923401   7.067403   6.669087   5.783651   7.517616
    35  H    8.382688   8.533324   7.943796   6.957892   8.602293
    36  H    5.006736   4.789090   3.957156   2.916774   4.630948
    37  H    9.140329   8.997576   8.024995   6.836192   8.400128
    38  H    8.947768   8.480874   7.224469   5.956602   7.331909
    39  H    8.948510   9.054711   7.816058   7.417781   6.985158
    40  H    8.253259   8.314474   7.110814   6.972058   6.049642
    41  H    9.928832  10.046858   8.839032   8.619301   7.809480
    42  H   10.085006   9.822359   8.459987   8.136654   7.351019
    43  H   10.657285  10.451486   9.056336   8.520006   8.131342
    44  H    6.975201   6.777448   5.410544   4.852870   4.696088
    45  H   10.559266   9.938728   8.448240   7.757680   7.597274
    46  H    9.448720   8.577386   7.091640   6.164919   6.563029
    47  O    7.563776   6.484355   5.199565   3.969574   5.363049
    48  H    7.729061   6.516514   5.269115   4.182134   5.374309
    49  H    8.083943   7.021627   5.831286   4.532287   6.152986
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349412   0.000000
     8  C    7.224760   6.463664   0.000000
     9  C    7.167431   6.173470   1.552323   0.000000
    10  C    6.109579   5.042756   2.547547   1.505833   0.000000
    11  C    4.778994   3.668465   3.370727   2.638474   1.386317
    12  N    6.586069   5.514599   3.550171   2.562927   1.400917
    13  C    5.754029   4.685414   4.574822   3.701381   2.260460
    14  N    4.518517   3.387874   4.526734   3.768603   2.286097
    15  C    5.935886   6.398155   8.270299   8.726996   7.747688
    16  C    5.995229   6.362807   8.939324   9.147065   7.985601
    17  C    4.962340   5.144348   8.269192   8.269356   6.985367
    18  C    3.847268   3.880253   7.113161   7.079762   5.791485
    19  N    5.377688   5.411962   9.026806   8.802361   7.406885
    20  C    4.707817   4.490273   8.482233   8.075942   6.616906
    21  N    3.667907   3.363504   7.282361   6.953788   5.531979
    22  Zn   3.041251   2.039665   6.227472   5.669937   4.255447
    23  H    5.452502   5.620584   7.641292   7.956711   7.865244
    24  H    4.534938   4.498349   5.942069   6.290571   6.176567
    25  H    4.251479   4.729256   7.325435   7.774821   7.488631
    26  H    4.368658   4.123835   7.409062   7.242103   6.836146
    27  H    4.070657   4.364612   8.550957   8.551332   8.028928
    28  H    3.237745   2.186894   5.972965   5.443660   4.607994
    29  H    2.119347   3.190081   8.222191   8.396423   7.601285
    30  H    1.078246   2.168436   7.766209   7.773827   6.648028
    31  H    6.437726   5.784529   1.096765   2.201605   2.827903
    32  H    8.167892   7.427719   1.095101   2.181865   3.483436
    33  H    7.399232   6.717465   1.096343   2.204483   2.830630
    34  H    7.275190   6.235013   2.176808   1.096524   2.132499
    35  H    8.139425   7.108850   2.180158   1.097918   2.141228
    36  H    4.247753   3.183966   3.563752   3.063358   2.218939
    37  H    7.568760   6.517205   3.811172   2.848999   2.149898
    38  H    6.229117   5.226160   5.525530   4.673987   3.292961
    39  H    6.015893   6.291877   7.353873   7.848223   6.940915
    40  H    5.196128   5.830438   8.171021   8.675190   7.720576
    41  H    6.912737   7.446130   9.029327   9.587296   8.683379
    42  H    6.257331   6.789056   9.907973  10.116572   8.931467
    43  H    6.947303   7.187267   9.257938   9.429934   8.279255
    44  H    3.558141   3.647629   6.346111   6.491764   5.331943
    45  H    6.281123   6.358149   9.964551   9.723169   8.322342
    46  H    5.234862   4.889653   9.084339   8.515951   7.020575
    47  O    4.372648   3.318064   7.636117   6.733315   5.326642
    48  H    4.456849   3.571300   8.502299   7.625143   6.246314
    49  H    5.227559   4.071822   7.607138   6.541794   5.174533
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.206615   0.000000
    13  C    2.211617   1.364676   0.000000
    14  N    1.410026   2.216349   1.349485   0.000000
    15  C    7.193614   7.484445   6.780163   6.571099   0.000000
    16  C    7.364070   7.532820   6.616524   6.477050   1.543944
    17  C    6.249511   6.523064   5.463055   5.236325   2.539481
    18  C    4.952063   5.495242   4.453475   4.018957   3.051328
    19  N    6.637421   6.803012   5.588384   5.430554   3.875249
    20  C    5.752453   6.054134   4.747564   4.473034   4.774908
    21  N    4.581578   5.165761   3.928336   3.420252   4.430524
    22  Zn   3.066239   4.221498   3.082553   2.048197   5.975989
    23  H    6.931477   9.077924   9.001036   7.760325  10.161372
    24  H    5.287847   7.389991   7.374204   6.187973   8.856901
    25  H    6.466666   8.570349   8.356186   7.115227   8.555141
    26  H    5.721985   7.909072   7.636736   6.338358   9.897731
    27  H    6.813513   9.009359   8.576302   7.233739   9.633510
    28  H    3.337255   5.427395   4.964231   3.665797   8.323316
    29  H    6.319438   8.314356   7.658386   6.381012   7.077223
    30  H    5.375690   6.959074   6.029111   4.921297   5.149719
    31  H    3.191044   3.997281   4.773694   4.421472   7.888359
    32  H    4.365210   4.462397   5.580992   5.570601   9.209788
    33  H    3.700828   3.463934   4.459940   4.607303   7.623657
    34  H    2.918445   3.324949   4.329998   4.181674   9.509162
    35  H    3.469597   2.674739   3.993548   4.383867   9.308440
    36  H    1.077043   3.261990   3.235719   2.183752   7.429936
    37  H    3.188684   1.014785   2.120448   3.190627   7.969064
    38  H    3.262329   2.160933   1.078193   2.171587   6.695489
    39  H    6.532983   6.659168   6.088277   5.994575   1.096892
    40  H    7.028283   7.639804   6.931182   6.511061   1.097114
    41  H    8.198905   8.407665   7.767531   7.617719   1.094301
    42  H    8.215592   8.517907   7.540501   7.308318   2.172388
    43  H    7.805203   7.665852   6.787605   6.861701   2.173209
    44  H    4.509778   5.239793   4.395831   3.852334   2.913710
    45  H    7.597378   7.633949   6.415350   6.353448   4.339334
    46  H    6.156646   6.394008   5.038631   4.812293   5.828460
    47  O    4.272671   5.136087   3.968388   3.245131   7.751962
    48  H    5.134190   6.108474   4.941145   4.172710   8.182331
    49  H    4.294411   4.899335   3.826580   3.317970   8.440722
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.504968   0.000000
    18  C    2.638478   1.384976   0.000000
    19  N    2.563939   1.404254   2.207466   0.000000
    20  C    3.702659   2.262922   2.212642   1.365013   0.000000
    21  N    3.768885   2.286070   1.411143   2.215337   1.348046
    22  Zn   5.638458   4.229925   3.021408   4.228423   3.107330
    23  H   10.794714  10.025439   8.793244  10.688806  10.001588
    24  H    9.512557   8.723976   7.436618   9.441405   8.762318
    25  H    9.240987   8.589828   7.439357   9.353201   8.820034
    26  H   10.196006   9.144745   7.863456   9.516513   8.592318
    27  H    9.945584   9.016200   7.863872   9.425816   8.644852
    28  H    8.384090   7.142075   5.813533   7.351319   6.281295
    29  H    7.394665   6.636172   5.655631   7.187830   6.684675
    30  H    5.127376   4.179039   3.250659   4.632554   4.164876
    31  H    8.624091   7.954847   6.739254   8.774612   8.230940
    32  H    9.948265   9.330165   8.186461  10.111669   9.577177
    33  H    8.332285   7.787025   6.744116   8.607448   8.201404
    34  H    9.914595   8.962389   7.705247   9.445564   8.617654
    35  H    9.679544   8.829456   7.722958   9.305288   8.601579
    36  H    7.692479   6.592121   5.228853   7.041348   6.144198
    37  H    8.013996   7.095328   6.187946   7.356705   6.692319
    38  H    6.324409   5.164225   4.372734   5.098762   4.301388
    39  H    2.197289   2.825069   3.021638   4.170427   4.897996
    40  H    2.197397   2.826709   3.021020   4.172897   4.903017
    41  H    2.173909   3.475682   4.132496   4.712982   5.738217
    42  H    1.099654   2.137673   3.325754   2.857393   4.078760
    43  H    1.099487   2.137525   3.329157   2.855033   4.074760
    44  H    3.064012   2.217694   1.077716   3.263581   3.237168
    45  H    2.852192   2.154662   3.190095   1.014916   2.119692
    46  H    4.676589   3.296414   3.263016   2.162664   1.078308
    47  O    7.126093   5.626875   4.701281   5.121513   3.765737
    48  H    7.481212   5.988341   5.158596   5.373325   4.032116
    49  H    7.813381   6.319637   5.406744   5.779068   4.428223
                   21         22         23         24         25
    21  N    0.000000
    22  Zn   2.037941   0.000000
    23  H    8.791867   7.467782   0.000000
    24  H    7.481630   6.139760   1.773243   0.000000
    25  H    7.621961   6.614584   1.768386   1.777105   0.000000
    26  H    7.481634   5.869982   2.502015   2.541021   3.103086
    27  H    7.615734   6.353590   2.502161   3.099270   2.555804
    28  H    5.177247   3.295529   4.810683   3.752391   4.631855
    29  H    5.709737   5.116836   4.218281   3.909829   2.869170
    30  H    3.265947   3.290597   6.324874   5.428229   4.960163
    31  H    6.958549   5.860052   6.612985   4.903772   6.249034
    32  H    8.375735   7.284544   7.986238   6.376230   7.829305
    33  H    7.057703   6.293923   8.332301   6.595153   7.814980
    34  H    7.470563   5.957222   7.482415   5.923695   7.536030
    35  H    7.573944   6.389287   9.026012   7.375305   8.870991
    36  H    4.897485   3.228145   5.864939   4.245524   5.477980
    37  H    5.914775   5.146734   9.983015   8.279868   9.495578
    38  H    3.763623   3.365239   9.919107   8.319726   9.195740
    39  H    4.386513   5.734891   9.990068   8.561348   8.462665
    40  H    4.389948   5.751611   9.280486   8.072278   7.627610
    41  H    5.494823   7.070254  10.945235   9.681076   9.296384
    42  H    4.322732   6.234695  11.145024   9.989597   9.542164
    43  H    4.322013   6.222606  11.738009  10.386955  10.216374
    44  H    2.185785   3.155724   8.064714   6.647601   6.678598
    45  H    3.189143   5.162064  11.641488  10.428926  10.286146
    46  H    2.169178   3.416189  10.492009   9.313158   9.421566
    47  O    3.369808   2.090779   8.475560   7.373032   7.912081
    48  H    3.813325   2.764245   8.606589   7.672138   8.063795
    49  H    4.087827   2.753556   8.951216   7.816249   8.524196
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.757332   0.000000
    28  H    2.815651   3.892500   0.000000
    29  H    3.852921   2.799380   4.219732   0.000000
    30  H    5.408683   4.939054   4.249931   2.559308   0.000000
    31  H    6.528347   7.584812   5.322498   7.263599   7.017863
    32  H    7.947169   9.146958   6.766990   9.015823   8.746233
    33  H    8.140159   9.150456   6.558932   8.500974   7.800552
    34  H    6.709385   8.154704   5.131034   8.358901   8.002868
    35  H    8.273329   9.618357   6.396174   9.452014   8.701391
    36  H    4.690709   5.816934   2.528829   5.545390   4.997750
    37  H    8.869642  10.001711   6.417496   9.300573   7.897827
    38  H    8.480664   9.329374   5.742774   8.239101   6.358099
    39  H    9.733491   9.650264   8.046161   7.262493   5.383436
    40  H    9.125953   8.741530   7.784748   6.128241   4.393414
    41  H   10.836007  10.500268   9.367468   7.892804   6.097863
    42  H   10.565799  10.147677   8.902517   7.494098   5.283732
    43  H   11.091276  10.933211   9.132380   8.437764   6.123904
    44  H    7.364463   7.391683   5.482200   5.204768   3.090170
    45  H   10.449749  10.304397   8.296415   8.027377   5.486566
    46  H    8.874441   8.979671   6.495482   7.220284   4.789669
    47  O    6.410670   7.007608   3.824098   6.286598   4.687264
    48  H    6.452565   6.897099   4.121966   6.233026   4.736376
    49  H    6.816793   7.600108   4.169119   7.108115   5.605617
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.772248   0.000000
    33  H    1.777375   1.772459   0.000000
    34  H    2.537160   2.498483   3.096755   0.000000
    35  H    3.097545   2.496849   2.550652   1.755948   0.000000
    36  H    3.081405   4.472748   4.076840   3.054860   4.052812
    37  H    4.478003   4.582133   3.587698   3.690333   2.557234
    38  H    5.773830   6.517903   5.286867   5.340188   4.823942
    39  H    7.051863   8.275070   6.644210   8.685652   8.376932
    40  H    7.653671   9.102610   7.633516   9.366248   9.364994
    41  H    8.663765   9.916692   8.319047  10.401459  10.134806
    42  H    9.529424  10.919080   9.339907  10.839509  10.690039
    43  H    9.062955  10.251889   8.564342  10.268460   9.850937
    44  H    5.891595   7.393161   5.980986   7.118120   7.205251
    45  H    9.747028  11.045334   9.505951  10.386992  10.176731
    46  H    8.877063  10.173497   8.868039   8.992287   8.994148
    47  O    7.387591   8.631848   7.829843   6.833188   7.310192
    48  H    8.189535   9.489154   8.725030   7.664177   8.233944
    49  H    7.475438   8.560458   7.839550   6.599918   7.009738
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.219039   0.000000
    38  H    4.249461   2.555947   0.000000
    39  H    6.849310   7.081804   6.051979   0.000000
    40  H    7.106670   8.232344   6.979984   1.784131   0.000000
    41  H    8.434687   8.828563   7.657569   1.767933   1.767277
    42  H    8.466735   9.037989   7.237233   3.093859   2.534946
    43  H    8.258267   8.021527   6.362299   2.537593   3.094475
    44  H    4.686960   5.965914   4.546990   2.686281   2.690960
    45  H    8.032033   8.121011   5.819148   4.742560   4.744615
    46  H    6.568546   7.007681   4.495827   5.956335   5.962182
    47  O    4.461103   5.954968   3.995115   7.594403   7.588561
    48  H    5.197648   6.931290   4.935375   8.140700   7.957122
    49  H    4.598596   5.636578   3.821312   8.196545   8.346395
                   41         42         43         44         45
    41  H    0.000000
    42  H    2.491002   0.000000
    43  H    2.490990   1.760640   0.000000
    44  H    3.995174   3.811278   3.811082   0.000000
    45  H    5.011072   2.902034   2.898711   4.221420   0.000000
    46  H    6.765342   4.959799   4.954552   4.250231   2.556605
    47  O    8.833237   7.596190   7.604752   5.105448   5.837124
    48  H    9.249440   7.824366   8.011190   5.627081   6.009148
    49  H    9.519449   8.347524   8.202500   5.788550   6.454762
                   46         47         48         49
    46  H    0.000000
    47  O    3.425611   0.000000
    48  H    3.556164   0.977222   0.000000
    49  H    4.005848   0.977332   1.612643   0.000000
 Stoichiometry    C15H26N6OZn(2+)
 Framework group  C1[X(C15H26N6OZn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.453188   -3.150782    1.725491
      2          6           0       -3.976805   -3.415215    0.270839
      3          6           0       -2.608903   -2.855037    0.000680
      4          6           0       -2.193495   -1.718837   -0.675346
      5          7           0       -1.429274   -3.416513    0.511147
      6          6           0       -0.363826   -2.644092    0.153315
      7          7           0       -0.793869   -1.590995   -0.572606
      8          6           0       -3.036520    3.661477    2.454108
      9          6           0       -3.038876    3.959831    0.930728
     10          6           0       -1.923410    3.262912    0.197534
     11          6           0       -1.724685    1.928742   -0.122424
     12          7           0       -0.775806    3.915343   -0.271408
     13          6           0        0.067188    3.006708   -0.842445
     14          7           0       -0.483547    1.776617   -0.774042
     15          6           0        4.087282   -0.432158    3.398269
     16          6           0        4.882094   -0.469315    2.075145
     17          6           0        3.997123   -0.384369    0.860839
     18          6           0        2.622230   -0.286677    0.725617
     19          7           0        4.483267   -0.396136   -0.456527
     20          6           0        3.439291   -0.299346   -1.330601
     21          7           0        2.281910   -0.231651   -0.642768
     22         30           0        0.344275   -0.037056   -1.243524
     23          1           0       -5.457959   -3.562183    1.866995
     24          1           0       -4.492751   -2.076483    1.940900
     25          1           0       -3.794790   -3.624599    2.464627
     26          1           0       -4.681262   -2.960296   -0.433995
     27          1           0       -3.988449   -4.494850    0.069362
     28          1           0       -2.799032   -1.027060   -1.238795
     29          1           0       -1.378994   -4.269908    1.057630
     30          1           0        0.658732   -2.859151    0.419282
     31          1           0       -3.160855    2.589446    2.649515
     32          1           0       -3.865187    4.190132    2.936895
     33          1           0       -2.103949    3.991258    2.926891
     34          1           0       -3.998635    3.648389    0.501505
     35          1           0       -2.966372    5.043398    0.769334
     36          1           0       -2.378180    1.094760    0.071068
     37          1           0       -0.603099    4.912685   -0.198809
     38          1           0        1.023159    3.258867   -1.272605
     39          1           0        3.520816    0.501532    3.500787
     40          1           0        3.392338   -1.277759    3.473572
     41          1           0        4.775976   -0.495647    4.246303
     42          1           0        5.473205   -1.395515    2.030632
     43          1           0        5.603698    0.360066    2.058231
     44          1           0        1.880422   -0.236926    1.505821
     45          1           0        5.461764   -0.463114   -0.717513
     46          1           0        3.547980   -0.285033   -2.403322
     47          8           0        0.257203   -0.077713   -3.332093
     48          1           0        0.366346   -0.882809   -3.875114
     49          1           0       -0.052558    0.674475   -3.873793
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1958780      0.1526577      0.1175353
 Standard basis: LANL2DZ (5D, 7F)
 There are   270 symmetry adapted cartesian basis functions of A   symmetry.
 There are   268 symmetry adapted basis functions of A   symmetry.
   268 basis functions,   693 primitive gaussians,   270 cartesian basis functions
    88 alpha electrons       88 beta electrons
       nuclear repulsion energy      2012.4980586159 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12806 LenP2D=   49780.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   268 RedAO= T EigKep=  1.60D-03  NBF=   268
 NBsUse=   268 1.00D-06 EigRej= -1.00D+00 NBFU=   268
 Initial guess from the checkpoint file:  "crystal_high_re_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999981    0.000350    0.000235    0.006080 Ang=   0.70 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1056.09049636     A.U. after   10 cycles
            NFock= 10  Conv=0.53D-08     -V/T= 1.9603
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12806 LenP2D=   49780.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000202521   -0.000153838   -0.000221442
      3        6          -0.000473674    0.000924357   -0.000039680
      4        6          -0.000277558   -0.000956593   -0.000509253
      5        7           0.000238098    0.000164035    0.000080419
      6        6          -0.000055945   -0.000145377    0.000579773
      7        7           0.000721942    0.000021978   -0.000360035
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000175104    0.000097160   -0.000450024
     10        6          -0.000432353   -0.000706551    0.000819105
     11        6          -0.000355033    0.000744117   -0.001218730
     12        7           0.000533167   -0.000399121   -0.000139781
     13        6          -0.000075286    0.000695082   -0.000723180
     14        7           0.000876331   -0.001026689    0.001421239
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000012596   -0.000178421    0.000176311
     17        6          -0.000082082   -0.000856561    0.000263249
     18        6           0.000258878    0.000450606   -0.000117597
     19        7          -0.000321602    0.000707010   -0.000202075
     20        6           0.000470934   -0.000716127   -0.000041421
     21        7          -0.000469671    0.000230879    0.000425483
     22       30          -0.001304053    0.001234404   -0.000990752
     23        1          -0.000073588   -0.000013165    0.000036737
     24        1          -0.000047961   -0.000108699   -0.000026597
     25        1           0.000006067   -0.000050482   -0.000020379
     26        1          -0.000054743   -0.000108719    0.000124468
     27        1          -0.000024511   -0.000067187   -0.000084164
     28        1           0.000118926    0.000329392    0.000199860
     29        1           0.000010772    0.000017167    0.000007231
     30        1           0.000047332   -0.000085363   -0.000264698
     31        1          -0.000007029    0.000148248   -0.000118204
     32        1          -0.000014337    0.000051925    0.000058416
     33        1           0.000043740    0.000075880    0.000003222
     34        1           0.000019814    0.000027717    0.000126238
     35        1          -0.000062725   -0.000034218   -0.000047351
     36        1           0.000184605   -0.000074464    0.000500270
     37        1          -0.000005810   -0.000012962    0.000011622
     38        1           0.000170619   -0.000185000    0.000009701
     39        1           0.000016703    0.000009147    0.000047211
     40        1           0.000004572    0.000008872    0.000004067
     41        1           0.000022582    0.000031516    0.000020820
     42        1           0.000070698    0.000016394   -0.000101311
     43        1          -0.000067578    0.000079975    0.000013450
     44        1           0.000009983    0.000301959    0.000068268
     45        1           0.000032039    0.000069971    0.000013035
     46        1           0.000030204    0.000080797   -0.000038150
     47        8           0.000448279   -0.000401799    0.001198858
     48        1          -0.000477412    0.000021785   -0.000439849
     49        1           0.000152551   -0.000065283   -0.000171885
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001421239 RMS     0.000395431

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000985419 RMS     0.000170409
 Search for a local minimum.
 Step number  16 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   14   15   16
 DE= -1.09D-04 DEPred=-6.29D-05 R= 1.73D+00
 TightC=F SS=  1.41D+00  RLast= 2.61D-01 DXNew= 3.0333D+00 7.8173D-01
 Trust test= 1.73D+00 RLast= 2.61D-01 DXMaxT set to 1.80D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00081   0.00166   0.00230   0.00231   0.00232
     Eigenvalues ---    0.00554   0.00737   0.00941   0.00996   0.01132
     Eigenvalues ---    0.01397   0.01440   0.01516   0.01607   0.01732
     Eigenvalues ---    0.01832   0.01860   0.01870   0.01923   0.01988
     Eigenvalues ---    0.02023   0.02105   0.02149   0.02245   0.02273
     Eigenvalues ---    0.02299   0.02382   0.02733   0.03137   0.03949
     Eigenvalues ---    0.04051   0.04184   0.04453   0.04783   0.05281
     Eigenvalues ---    0.05314   0.05322   0.05359   0.05362   0.05381
     Eigenvalues ---    0.05551   0.05559   0.05574   0.06408   0.07090
     Eigenvalues ---    0.08019   0.09299   0.09422   0.09451   0.09464
     Eigenvalues ---    0.11180   0.11509   0.11764   0.12815   0.12878
     Eigenvalues ---    0.12887   0.13916   0.15851   0.15989   0.15995
     Eigenvalues ---    0.15996   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16001   0.16003
     Eigenvalues ---    0.16006   0.16009   0.16029   0.16058   0.16104
     Eigenvalues ---    0.16214   0.16862   0.18836   0.20317   0.22081
     Eigenvalues ---    0.22530   0.22770   0.22780   0.23373   0.23580
     Eigenvalues ---    0.23839   0.24193   0.24757   0.24822   0.25185
     Eigenvalues ---    0.26613   0.27413   0.27605   0.28107   0.31844
     Eigenvalues ---    0.31952   0.32256   0.33710   0.33721   0.33766
     Eigenvalues ---    0.33787   0.33843   0.33910   0.34021   0.34024
     Eigenvalues ---    0.34091   0.34108   0.34183   0.34214   0.34241
     Eigenvalues ---    0.34267   0.34445   0.35740   0.36120   0.36197
     Eigenvalues ---    0.36329   0.36344   0.36409   0.39236   0.39841
     Eigenvalues ---    0.40638   0.42737   0.42874   0.43066   0.45411
     Eigenvalues ---    0.45421   0.45523   0.45559   0.45579   0.46296
     Eigenvalues ---    0.48799   0.49574   0.49729   0.50641   0.53423
     Eigenvalues ---    0.54354   0.55201   0.554661000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    16   15   14   13   12
 RFO step:  Lambda=-2.26539249D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.30192    0.89500   -2.13084    0.59491    0.33902
 Iteration  1 RMS(Cart)=  0.04080040 RMS(Int)=  0.00068296
 Iteration  2 RMS(Cart)=  0.00100336 RMS(Int)=  0.00006849
 Iteration  3 RMS(Cart)=  0.00000120 RMS(Int)=  0.00006848
 Iteration  4 RMS(Cart)=  0.00000009 RMS(Int)=  0.00006848
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39531  -0.00016   0.00000   0.00000   0.00000  -6.39531
    Y1       -5.00424  -0.00019   0.00008   0.00000   0.00000  -5.00424
    Z1        5.81252  -0.00012   0.00000   0.00000   0.00000   5.81252
    X8       -3.86639  -0.00002  -0.00005   0.00000   0.00000  -3.86639
    Y8        7.95286   0.00031  -0.00007   0.00000   0.00000   7.95286
    Z8        5.10348  -0.00021   0.00001   0.00000   0.00000   5.10348
   X15        9.87690   0.00000   0.00005   0.00000   0.00000   9.87690
   Y15        0.52829   0.00007  -0.00001   0.00000   0.00000   0.52829
   Z15        4.60239   0.00021   0.00000   0.00000   0.00000   4.60239
    R1        2.93540   0.00010  -0.00036   0.00011  -0.00026   2.93514
    R2        2.06909   0.00008   0.00008  -0.00005   0.00004   2.06912
    R3        2.07189  -0.00011   0.00000  -0.00006  -0.00002   2.07187
    R4        2.07381   0.00001   0.00008   0.00005   0.00010   2.07391
    R5        2.83959  -0.00006  -0.00007  -0.00009  -0.00020   2.83938
    R6        2.07009  -0.00006  -0.00010  -0.00007  -0.00016   2.06993
    R7        2.07555   0.00007   0.00013   0.00017   0.00030   2.07585
    R8        2.61884  -0.00029   0.00041  -0.00042  -0.00005   2.61879
    R9        2.65058   0.00028  -0.00100   0.00064  -0.00035   2.65022
   R10        2.66301   0.00022   0.00031   0.00024   0.00052   2.66352
   R11        2.03767   0.00002   0.00004   0.00004   0.00008   2.03774
   R12        2.57714  -0.00024   0.00034  -0.00022   0.00012   2.57726
   R13        1.91735  -0.00001  -0.00003  -0.00002  -0.00005   1.91730
   R14        2.55002   0.00006  -0.00027   0.00013  -0.00015   2.54987
   R15        2.03759   0.00005   0.00005   0.00002   0.00007   2.03766
   R16        3.85441  -0.00039   0.00010  -0.00069  -0.00064   3.85376
   R17        2.93347   0.00016  -0.00078   0.00063  -0.00014   2.93332
   R18        2.07259  -0.00018   0.00005  -0.00015  -0.00007   2.07252
   R19        2.06944   0.00007   0.00008  -0.00006   0.00002   2.06946
   R20        2.07179   0.00007   0.00008  -0.00013  -0.00008   2.07171
   R21        2.84561   0.00001   0.00023  -0.00004   0.00018   2.84579
   R22        2.07213  -0.00005   0.00004   0.00003   0.00007   2.07220
   R23        2.07476  -0.00002   0.00022  -0.00022   0.00000   2.07476
   R24        2.61976  -0.00057  -0.00023  -0.00020  -0.00049   2.61926
   R25        2.64735   0.00059  -0.00008   0.00064   0.00061   2.64796
   R26        2.66456  -0.00011   0.00119  -0.00085   0.00029   2.66486
   R27        2.03532   0.00016   0.00006   0.00018   0.00024   2.03555
   R28        2.57886  -0.00019  -0.00008  -0.00008  -0.00010   2.57876
   R29        1.91767  -0.00001  -0.00009   0.00006  -0.00003   1.91764
   R30        2.55016   0.00022  -0.00090   0.00058  -0.00033   2.54983
   R31        2.03749   0.00009   0.00004  -0.00002   0.00003   2.03752
   R32        3.87053  -0.00099  -0.00190  -0.00344  -0.00536   3.86517
   R33        2.91763  -0.00015  -0.00003  -0.00004  -0.00005   2.91759
   R34        2.07282   0.00000  -0.00004   0.00001  -0.00005   2.07278
   R35        2.07324  -0.00001  -0.00004   0.00004  -0.00003   2.07322
   R36        2.06793   0.00003   0.00008  -0.00001   0.00011   2.06803
   R37        2.84398  -0.00001   0.00000   0.00008   0.00009   2.84406
   R38        2.07805   0.00003   0.00016  -0.00004   0.00011   2.07816
   R39        2.07773   0.00002  -0.00014   0.00005  -0.00009   2.07764
   R40        2.61723  -0.00004  -0.00001   0.00004   0.00003   2.61725
   R41        2.65365   0.00001  -0.00025   0.00009  -0.00017   2.65348
   R42        2.66667   0.00021   0.00034   0.00010   0.00045   2.66712
   R43        2.03659   0.00009   0.00010   0.00005   0.00015   2.03674
   R44        2.57950  -0.00031   0.00030  -0.00019   0.00010   2.57961
   R45        1.91791   0.00002  -0.00001   0.00003   0.00002   1.91793
   R46        2.54744   0.00033  -0.00041   0.00032  -0.00009   2.54735
   R47        2.03771   0.00003   0.00001   0.00006   0.00008   2.03778
   R48        3.85115  -0.00002   0.00137   0.00060   0.00197   3.85312
   R49        3.95100  -0.00053  -0.01954  -0.00021  -0.01976   3.93124
   R50        1.84668   0.00018  -0.00031   0.00053   0.00022   1.84691
   R51        1.84689  -0.00002  -0.00015   0.00048   0.00033   1.84722
    A1        1.91611   0.00002   0.00015  -0.00017  -0.00001   1.91610
    A2        1.94106  -0.00001   0.00038   0.00019   0.00056   1.94161
    A3        1.95329  -0.00005   0.00057  -0.00004   0.00056   1.95385
    A4        1.88563  -0.00002  -0.00020  -0.00001  -0.00024   1.88539
    A5        1.87684   0.00001  -0.00069  -0.00029  -0.00097   1.87587
    A6        1.88849   0.00005  -0.00028   0.00030   0.00002   1.88852
    A7        1.96501  -0.00014   0.00036   0.00051   0.00077   1.96578
    A8        1.91200  -0.00002   0.00045  -0.00020   0.00027   1.91228
    A9        1.91332   0.00007  -0.00029   0.00017  -0.00009   1.91324
   A10        1.89117   0.00017  -0.00129   0.00033  -0.00093   1.89024
   A11        1.92103  -0.00001   0.00083  -0.00052   0.00034   1.92138
   A12        1.85810  -0.00006  -0.00010  -0.00034  -0.00045   1.85765
   A13        2.29993   0.00061  -0.00151   0.00188   0.00034   2.30026
   A14        2.15428  -0.00056   0.00119  -0.00129  -0.00008   2.15421
   A15        1.82723  -0.00005   0.00031  -0.00027   0.00004   1.82727
   A16        1.91403  -0.00003  -0.00042   0.00033  -0.00008   1.91394
   A17        2.23009   0.00018  -0.00001   0.00061   0.00064   2.23072
   A18        2.13845  -0.00015   0.00027  -0.00070  -0.00039   2.13806
   A19        1.91222   0.00013   0.00009   0.00008   0.00016   1.91237
   A20        2.18266  -0.00006   0.00079  -0.00032   0.00048   2.18314
   A21        2.18829  -0.00008  -0.00091   0.00026  -0.00064   2.18765
   A22        1.91154  -0.00012  -0.00007   0.00005  -0.00003   1.91151
   A23        2.16907   0.00017  -0.00065   0.00052  -0.00012   2.16895
   A24        2.20257  -0.00005   0.00070  -0.00057   0.00014   2.20272
   A25        1.85975   0.00006   0.00011  -0.00020  -0.00009   1.85966
   A26        2.21348  -0.00022  -0.00210  -0.00093  -0.00312   2.21036
   A27        2.20643   0.00016   0.00117   0.00121   0.00241   2.20884
   A28        1.94178  -0.00009   0.00020  -0.00029  -0.00011   1.94168
   A29        1.91634   0.00006  -0.00015   0.00041   0.00025   1.91660
   A30        1.94623  -0.00002   0.00036  -0.00067  -0.00029   1.94594
   A31        1.88339   0.00003  -0.00032   0.00011  -0.00023   1.88316
   A32        1.88979   0.00006  -0.00037   0.00056   0.00019   1.88998
   A33        1.88425  -0.00003   0.00025  -0.00009   0.00019   1.88443
   A34        1.96898  -0.00016   0.00080  -0.00139  -0.00059   1.96839
   A35        1.90803  -0.00004   0.00032  -0.00061  -0.00030   1.90774
   A36        1.91118   0.00008  -0.00029   0.00056   0.00027   1.91144
   A37        1.90321   0.00012   0.00029   0.00073   0.00102   1.90423
   A38        1.91375   0.00004  -0.00080   0.00044  -0.00036   1.91339
   A39        1.85519  -0.00003  -0.00038   0.00038   0.00000   1.85519
   A40        2.29691   0.00017   0.00225  -0.00029   0.00188   2.29879
   A41        2.15828   0.00008  -0.00215   0.00047  -0.00159   2.15669
   A42        1.82711  -0.00025  -0.00003  -0.00020  -0.00025   1.82686
   A43        1.91417   0.00023  -0.00061   0.00060   0.00003   1.91420
   A44        2.23542  -0.00021   0.00059  -0.00038   0.00027   2.23569
   A45        2.13360  -0.00001  -0.00014  -0.00023  -0.00030   2.13329
   A46        1.91348   0.00022   0.00054  -0.00029   0.00026   1.91373
   A47        2.18118  -0.00012   0.00001  -0.00025  -0.00025   2.18093
   A48        2.18852  -0.00010  -0.00055   0.00054  -0.00001   2.18852
   A49        1.91092  -0.00035  -0.00045   0.00018  -0.00032   1.91061
   A50        2.16389   0.00038  -0.00005   0.00055   0.00053   2.16441
   A51        2.20837  -0.00003   0.00049  -0.00073  -0.00021   2.20816
   A52        1.85908   0.00014   0.00052  -0.00029   0.00029   1.85937
   A53        2.16184   0.00011  -0.00289   0.00050  -0.00240   2.15944
   A54        2.25311  -0.00022   0.00157   0.00013   0.00199   2.25509
   A55        1.94597   0.00006   0.00020  -0.00003   0.00017   1.94614
   A56        1.94589   0.00001  -0.00010   0.00009   0.00000   1.94589
   A57        1.91637  -0.00001   0.00002   0.00007   0.00006   1.91643
   A58        1.89921  -0.00002   0.00001  -0.00001   0.00003   1.89924
   A59        1.87755  -0.00004   0.00013  -0.00017  -0.00005   1.87750
   A60        1.87626   0.00000  -0.00026   0.00004  -0.00023   1.87603
   A61        1.96860   0.00007  -0.00018   0.00020   0.00001   1.96860
   A62        1.90888   0.00002  -0.00019   0.00030   0.00011   1.90899
   A63        1.91017  -0.00002   0.00032  -0.00022   0.00012   1.91028
   A64        1.90813  -0.00004  -0.00035   0.00026  -0.00009   1.90804
   A65        1.90810  -0.00006   0.00054  -0.00054   0.00000   1.90809
   A66        1.85660   0.00001  -0.00013  -0.00001  -0.00014   1.85646
   A67        2.30032   0.00018  -0.00025   0.00011  -0.00014   2.30018
   A68        2.15663  -0.00017   0.00031  -0.00006   0.00026   2.15689
   A69        1.82624  -0.00001  -0.00007  -0.00004  -0.00012   1.82612
   A70        1.91435   0.00000   0.00004   0.00015   0.00019   1.91455
   A71        2.23430  -0.00005  -0.00013  -0.00015  -0.00028   2.23402
   A72        2.13437   0.00005   0.00003   0.00008   0.00011   2.13447
   A73        1.91278   0.00014   0.00007   0.00004   0.00010   1.91288
   A74        2.18409  -0.00010   0.00014  -0.00012   0.00003   2.18412
   A75        2.18631  -0.00004  -0.00021   0.00009  -0.00012   2.18619
   A76        1.91078   0.00000   0.00004   0.00012   0.00018   1.91096
   A77        2.16624  -0.00003  -0.00041   0.00013  -0.00027   2.16597
   A78        2.20616   0.00003   0.00036  -0.00027   0.00009   2.20625
   A79        1.86061  -0.00013  -0.00008  -0.00022  -0.00033   1.86027
   A80        2.11633   0.00026  -0.00477   0.00069  -0.00413   2.11220
   A81        2.30593  -0.00013   0.00522  -0.00053   0.00464   2.31057
   A82        1.95379   0.00024   0.00534   0.00306   0.00854   1.96233
   A83        1.93995  -0.00016   0.00268  -0.00112   0.00169   1.94164
   A84        1.86558  -0.00036  -0.01863  -0.00743  -0.02604   1.83954
   A85        1.98369  -0.00026  -0.00943  -0.00368  -0.01310   1.97059
   A86        1.80222   0.00035   0.01355   0.00721   0.02090   1.82312
   A87        1.90945   0.00022   0.00615   0.00222   0.00832   1.91776
   A88        2.17300   0.00055  -0.00243  -0.00384  -0.00663   2.16637
   A89        2.15545  -0.00011   0.00978   0.00337   0.01278   2.16823
   A90        1.94065  -0.00044  -0.00165   0.00009  -0.00192   1.93873
    D1        3.12542   0.00006  -0.00385  -0.00053  -0.00441   3.12100
    D2        1.01983  -0.00005  -0.00277  -0.00115  -0.00393   1.01589
    D3       -1.01311  -0.00001  -0.00274  -0.00072  -0.00350  -1.01661
    D4        1.03949   0.00007  -0.00394  -0.00054  -0.00446   1.03503
    D5       -1.06609  -0.00004  -0.00285  -0.00115  -0.00398  -1.07007
    D6       -3.09903   0.00001  -0.00283  -0.00073  -0.00355  -3.10258
    D7       -1.07505   0.00005  -0.00425  -0.00103  -0.00528  -1.08033
    D8        3.10254  -0.00006  -0.00316  -0.00165  -0.00479   3.09775
    D9        1.06961  -0.00002  -0.00314  -0.00122  -0.00436   1.06524
   D10       -1.79531  -0.00009  -0.03548  -0.01521  -0.05067  -1.84598
   D11        1.27264  -0.00002  -0.03568  -0.00839  -0.04407   1.22857
   D12        0.32220  -0.00008  -0.03557  -0.01491  -0.05047   0.27173
   D13       -2.89304  -0.00002  -0.03577  -0.00809  -0.04387  -2.93691
   D14        2.34754  -0.00007  -0.03597  -0.01541  -0.05135   2.29620
   D15       -0.86769   0.00000  -0.03617  -0.00859  -0.04475  -0.91244
   D16        3.07398  -0.00002   0.00160   0.00187   0.00342   3.07740
   D17       -0.10527   0.00020  -0.00025   0.00893   0.00867  -0.09661
   D18       -0.00409  -0.00005   0.00173  -0.00396  -0.00226  -0.00636
   D19        3.09984   0.00016  -0.00012   0.00310   0.00298   3.10282
   D20       -3.08352  -0.00008  -0.00118  -0.00099  -0.00213  -3.08565
   D21        0.06423  -0.00003   0.00187  -0.00411  -0.00222   0.06202
   D22        0.00131   0.00000  -0.00142   0.00436   0.00297   0.00428
   D23       -3.13411   0.00005   0.00164   0.00124   0.00288  -3.13124
   D24        0.00542   0.00008  -0.00144   0.00217   0.00077   0.00619
   D25       -3.05017   0.00008   0.00859   0.00115   0.00981  -3.04036
   D26       -3.10087  -0.00013   0.00034  -0.00448  -0.00417  -3.10504
   D27        0.12672  -0.00013   0.01036  -0.00550   0.00487   0.13159
   D28        0.00207   0.00005   0.00058  -0.00320  -0.00262  -0.00055
   D29       -3.13908   0.00010   0.00107  -0.00031   0.00073  -3.13835
   D30        3.13747   0.00000  -0.00249  -0.00006  -0.00253   3.13494
   D31       -0.00368   0.00005  -0.00200   0.00282   0.00082  -0.00286
   D32       -0.00452  -0.00008   0.00051   0.00065   0.00113  -0.00339
   D33        3.05153  -0.00010  -0.00970   0.00152  -0.00825   3.04327
   D34        3.13662  -0.00013   0.00001  -0.00231  -0.00229   3.13432
   D35       -0.09052  -0.00015  -0.01020  -0.00143  -0.01168  -0.10220
   D36        0.77903   0.00026   0.01692   0.00444   0.02131   0.80034
   D37        3.01822  -0.00004   0.01105   0.00104   0.01194   3.03015
   D38       -1.18238  -0.00008   0.00848  -0.00147   0.00710  -1.17528
   D39       -2.26007   0.00027   0.02898   0.00332   0.03231  -2.22776
   D40       -0.02088  -0.00003   0.02312  -0.00008   0.02293   0.00205
   D41        2.06171  -0.00006   0.02055  -0.00259   0.01809   2.07980
   D42       -1.05699   0.00001   0.00088   0.00259   0.00346  -1.05353
   D43        1.06376   0.00002   0.00201   0.00215   0.00415   1.06792
   D44        3.08971   0.00001   0.00157   0.00258   0.00414   3.09385
   D45       -3.14073  -0.00001   0.00125   0.00237   0.00365  -3.13708
   D46       -1.01997   0.00001   0.00238   0.00193   0.00434  -1.01563
   D47        1.00597  -0.00001   0.00194   0.00236   0.00433   1.01030
   D48        1.05483   0.00000   0.00080   0.00264   0.00343   1.05826
   D49       -3.10760   0.00002   0.00193   0.00220   0.00412  -3.10348
   D50       -1.08165   0.00000   0.00150   0.00263   0.00411  -1.07755
   D51        1.25183   0.00002  -0.00323  -0.01998  -0.02323   1.22860
   D52       -1.83702   0.00000  -0.00513  -0.01938  -0.02454  -1.86156
   D53       -0.87165   0.00010  -0.00438  -0.01879  -0.02318  -0.89483
   D54        2.32268   0.00007  -0.00628  -0.01819  -0.02449   2.29820
   D55       -2.89632   0.00005  -0.00364  -0.01991  -0.02355  -2.91987
   D56        0.29802   0.00002  -0.00554  -0.01931  -0.02486   0.27316
   D57       -3.09818  -0.00001  -0.00100   0.00059  -0.00043  -3.09861
   D58        0.04251  -0.00023   0.00084  -0.00380  -0.00298   0.03953
   D59       -0.00196   0.00002   0.00057   0.00009   0.00065  -0.00131
   D60        3.13872  -0.00020   0.00240  -0.00430  -0.00190   3.13683
   D61        3.09917   0.00008   0.00131  -0.00045   0.00087   3.10004
   D62       -0.04626   0.00002   0.00175  -0.00117   0.00058  -0.04568
   D63       -0.00166   0.00005  -0.00024   0.00003  -0.00021  -0.00187
   D64        3.13609  -0.00001   0.00020  -0.00069  -0.00050   3.13560
   D65        0.00487  -0.00008  -0.00069  -0.00017  -0.00085   0.00401
   D66        3.01297   0.00010  -0.00384   0.00229  -0.00153   3.01144
   D67       -3.13588   0.00012  -0.00237   0.00391   0.00151  -3.13436
   D68       -0.12778   0.00030  -0.00553   0.00637   0.00084  -0.12694
   D69        0.00483  -0.00011  -0.00017  -0.00014  -0.00032   0.00451
   D70       -3.13364  -0.00002  -0.00018  -0.00029  -0.00047  -3.13412
   D71       -3.13290  -0.00005  -0.00062   0.00059  -0.00003  -3.13293
   D72        0.01181   0.00004  -0.00063   0.00044  -0.00019   0.01162
   D73       -0.00586   0.00012   0.00051   0.00018   0.00071  -0.00516
   D74       -3.00457  -0.00011   0.00435  -0.00248   0.00190  -3.00268
   D75        3.13251   0.00003   0.00054   0.00034   0.00087   3.13338
   D76        0.13380  -0.00021   0.00437  -0.00232   0.00206   0.13586
   D77       -0.05054  -0.00017  -0.02254  -0.00471  -0.02741  -0.07795
   D78       -2.26633   0.00007  -0.02323  -0.00272  -0.02603  -2.29236
   D79        1.95012  -0.00029  -0.03449  -0.00804  -0.04238   1.90774
   D80        2.92589   0.00010  -0.02664  -0.00170  -0.02851   2.89738
   D81        0.71010   0.00033  -0.02734   0.00030  -0.02712   0.68297
   D82       -1.35664  -0.00003  -0.03860  -0.00503  -0.04347  -1.40011
   D83       -1.06145   0.00001   0.00128  -0.00029   0.00096  -1.06049
   D84        3.09436  -0.00001   0.00199  -0.00097   0.00100   3.09536
   D85        1.06680  -0.00003   0.00207  -0.00100   0.00104   1.06784
   D86        1.06514   0.00003   0.00136  -0.00026   0.00112   1.06626
   D87       -1.06224   0.00000   0.00207  -0.00094   0.00116  -1.06108
   D88       -3.08980  -0.00001   0.00215  -0.00097   0.00121  -3.08859
   D89       -3.14058   0.00003   0.00098  -0.00011   0.00088  -3.13970
   D90        1.01523   0.00001   0.00169  -0.00079   0.00092   1.01615
   D91       -1.01233  -0.00001   0.00177  -0.00081   0.00096  -1.01137
   D92       -0.00568   0.00014  -0.00664   0.00502  -0.00161  -0.00729
   D93        3.13927  -0.00003  -0.00519  -0.00078  -0.00596   3.13332
   D94        2.12212   0.00019  -0.00726   0.00572  -0.00153   2.12058
   D95       -1.01611   0.00002  -0.00581  -0.00008  -0.00588  -1.02200
   D96       -2.13510   0.00015  -0.00731   0.00555  -0.00175  -2.13685
   D97        1.00986  -0.00002  -0.00585  -0.00025  -0.00610   1.00375
   D98        3.13805   0.00018   0.00146   0.00448   0.00596  -3.13917
   D99        0.01614   0.00007   0.00498  -0.00035   0.00466   0.02080
   D100      -0.00644   0.00033   0.00021   0.00948   0.00971   0.00327
   D101      -3.12835   0.00022   0.00373   0.00464   0.00840  -3.11994
   D102      -3.13663  -0.00023  -0.00409  -0.00206  -0.00617   3.14039
   D103       0.00151  -0.00001  -0.00350   0.00191  -0.00158  -0.00007
   D104       0.00756  -0.00036  -0.00297  -0.00653  -0.00952  -0.00197
   D105      -3.13749  -0.00014  -0.00238  -0.00255  -0.00493   3.14076
   D106       0.00307  -0.00018   0.00261  -0.00910  -0.00650  -0.00343
   D107      -3.11443  -0.00022  -0.00835  -0.00671  -0.01497  -3.12940
   D108       3.12632  -0.00008  -0.00067  -0.00460  -0.00529   3.12104
   D109       0.00882  -0.00011  -0.01163  -0.00221  -0.01376  -0.00494
   D110      -0.00597   0.00027   0.00477   0.00107   0.00585  -0.00011
   D111       3.13946   0.00014   0.00092   0.00418   0.00513  -3.13860
   D112       3.13909   0.00004   0.00418  -0.00291   0.00126   3.14034
   D113       0.00132  -0.00008   0.00032   0.00020   0.00054   0.00186
   D114       0.00179  -0.00005  -0.00448   0.00481   0.00034   0.00212
   D115       3.11562   0.00000   0.00779   0.00208   0.00998   3.12560
   D116       3.13944   0.00007  -0.00050   0.00161   0.00108   3.14052
   D117      -0.02991   0.00012   0.01176  -0.00112   0.01072  -0.01919
   D118      -1.04329  -0.00015   0.00130  -0.00657  -0.00523  -1.04852
   D119       1.17972  -0.00017   0.00343  -0.00635  -0.00290   1.17682
   D120      -3.09947   0.00025   0.01876   0.00186   0.02061  -3.07886
   D121       2.12943  -0.00020  -0.01262  -0.00350  -0.01609   2.11334
   D122      -1.93075  -0.00022  -0.01049  -0.00328  -0.01376  -1.94451
   D123       0.07325   0.00020   0.00484   0.00493   0.00975   0.08299
   D124      -0.80396   0.00033   0.01883   0.04502   0.06370  -0.74026
   D125       2.14210   0.00029   0.05299   0.04238   0.09524   2.23734
   D126      -2.86721   0.00005   0.01406   0.04136   0.05577  -2.81144
   D127       0.07885   0.00001   0.04822   0.03871   0.08731   0.16616
   D128       1.29824   0.00005   0.01476   0.04056   0.05509   1.35333
   D129      -2.03888   0.00001   0.04892   0.03792   0.08663  -1.95225
         Item               Value     Threshold  Converged?
 Maximum Force            0.000989     0.000450     NO 
 RMS     Force            0.000170     0.000300     YES
 Maximum Displacement     0.181676     0.001800     NO 
 RMS     Displacement     0.041050     0.001200     NO 
 Predicted change in Energy=-7.048301D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384250   -2.648132    3.075852
      2          6           0       -3.257051   -3.034981    1.576978
      3          6           0       -1.998207   -2.507674    0.948584
      4          6           0       -1.774584   -1.466317    0.062007
      5          7           0       -0.719610   -2.997981    1.251267
      6          6           0        0.218859   -2.273725    0.576911
      7          7           0       -0.390360   -1.322736   -0.161448
      8          6           0       -2.046003    4.208473    2.700645
      9          6           0       -2.353401    4.381532    1.189014
     10          6           0       -1.413680    3.599597    0.309628
     11          6           0       -1.276012    2.238349    0.087820
     12          7           0       -0.397376    4.188269   -0.454613
     13          6           0        0.312910    3.217537   -1.099103
     14          7           0       -0.199878    2.007386   -0.793771
     15          6           0        5.226630    0.279561    2.435481
     16          6           0        5.702450    0.077271    0.980709
     17          6           0        4.565053    0.032759   -0.003879
     18          6           0        3.193944    0.131925    0.164718
     19          7           0        4.741241   -0.132328   -1.387127
     20          6           0        3.524933   -0.132979   -2.006809
     21          7           0        2.551752    0.025042   -1.087542
     22         30           0        0.522235    0.146836   -1.241435
     23          1           0       -4.324622   -3.036646    3.480375
     24          1           0       -3.382653   -1.559590    3.206748
     25          1           0       -2.568183   -3.067091    3.678293
     26          1           0       -4.112317   -2.635654    1.021218
     27          1           0       -3.301578   -4.127634    1.472974
     28          1           0       -2.508383   -0.850729   -0.433352
     29          1           0       -0.525470   -3.776189    1.872637
     30          1           0        1.280710   -2.451964    0.635199
     31          1           0       -2.133124    3.158825    3.006368
     32          1           0       -2.758360    4.791900    3.293462
     33          1           0       -1.035970    4.555989    2.947518
     34          1           0       -3.382676    4.060365    0.989289
     35          1           0       -2.306080    5.446083    0.924598
     36          1           0       -1.865079    1.435231    0.498054
     37          1           0       -0.222081    5.185690   -0.519290
     38          1           0        1.153185    3.413764   -1.745604
     39          1           0        4.685420    1.226272    2.553562
     40          1           0        4.578258   -0.542122    2.764235
     41          1           0        6.089871    0.306411    3.107576
     42          1           0        6.279833   -0.856163    0.912127
     43          1           0        6.391158    0.888576    0.704602
     44          1           0        2.647408    0.284982    1.080969
     45          1           0        5.636554   -0.236269   -1.853691
     46          1           0        3.388325   -0.247208   -3.070352
     47          8           0       -0.058287   -0.175053   -3.213016
     48          1           0       -0.101508   -1.055515   -3.635052
     49          1           0       -0.445347    0.511431   -3.791326
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553208   0.000000
     3  C    2.542856   1.502537   0.000000
     4  C    3.615380   2.636959   1.385803   0.000000
     5  N    3.248356   2.558528   1.402437   2.207556   0.000000
     6  C    4.400828   3.696160   2.260145   2.211526   1.363828
     7  N    4.604364   3.764548   2.285043   1.409476   2.215990
     8  C    6.996050   7.429460   6.941082   6.264129   7.469470
     9  C    7.351121   7.481428   6.902545   5.983520   7.558463
    10  C    7.111206   7.001557   6.168362   5.084786   6.700481
    11  C    6.103335   5.826672   4.877213   3.738153   5.392805
    12  N    8.253604   8.029971   7.026185   5.842769   7.392973
    13  C    8.093536   7.681147   6.504793   5.257785   6.724805
    14  N    6.840180   6.355487   5.162902   3.908794   5.431943
    15  C    9.117496   9.148555   7.885291   7.595950   6.892199
    16  C    9.715223   9.503383   8.122997   7.689779   7.125533
    17  C    8.936630   8.549587   7.101927   6.514796   6.220003
    18  C    7.712073   7.323872   5.877105   5.220268   5.127651
    19  N    9.605783   9.010215   7.517843   6.807017   6.707755
    20  C    8.938471   8.201247   6.699149   5.843173   6.069550
    21  N    7.727602   7.085590   5.591295   4.718346   5.030954
    22  Zn   6.458440   5.687742   4.265587   3.094608   4.200668
    23  H    1.094934   2.182345   3.478790   4.544652   4.238694
    24  H    1.096384   2.201977   2.813336   3.533268   3.603425
    25  H    1.097464   2.211582   2.844140   4.033584   3.051632
    26  H    2.179853   1.095360   2.119226   2.784319   3.419747
    27  H    2.182884   1.098495   2.144302   3.377151   2.826983
    28  H    4.038851   3.061517   2.217091   1.078328   3.263180
    29  H    3.300435   2.845758   2.152199   3.189698   1.014593
    30  H    5.268503   4.670988   3.294330   3.261115   2.163089
    31  H    5.940614   6.455199   6.030081   5.494520   6.556269
    32  H    7.469482   8.028391   7.704548   7.111638   8.307184
    33  H    7.578274   8.027104   7.403848   6.718622   7.748536
    34  H    7.025502   7.120750   6.712491   5.830096   7.548562
    35  H    8.444327   8.559111   7.959749   6.986260   8.598012
    36  H    5.062290   4.804628   3.970793   2.935525   4.640344
    37  H    9.181129   9.010261   8.031010   6.855463   8.387782
    38  H    8.976712   8.489761   7.228648   5.971138   7.321139
    39  H    8.966792   9.066136   7.822351   7.428965   6.982451
    40  H    8.242204   8.307587   7.099992   6.965255   6.032224
    41  H    9.924178  10.043534   8.831609   8.617870   7.793196
    42  H   10.064162   9.805173   8.441253   8.122106   7.327659
    43  H   10.662539  10.451950   9.054031   8.522780   8.122018
    44  H    6.997401   6.791967   5.422010   4.864087   4.705705
    45  H   10.558996   9.934711   8.444028   7.752927   7.593987
    46  H    9.455583   8.574985   7.090577   6.160643   6.566450
    47  O    7.531800   6.430810   5.150080   3.916479   5.323165
    48  H    7.638656   6.406324   5.168748   4.078748   5.294463
    49  H    8.110372   7.021496   5.830362   4.530622   6.149710
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349333   0.000000
     8  C    7.187401   6.444144   0.000000
     9  C    7.161259   6.181905   1.552247   0.000000
    10  C    6.101846   5.049600   2.547062   1.505928   0.000000
    11  C    4.778353   3.678021   3.361715   2.639437   1.386055
    12  N    6.572758   5.518802   3.560060   2.562205   1.401240
    13  C    5.742110   4.689122   4.580886   3.701295   2.260887
    14  N    4.514645   3.394971   4.523705   3.769041   2.286032
    15  C    5.920416   6.392337   8.270299   8.708428   7.722410
    16  C    5.979966   6.355067   8.947823   9.136016   7.968465
    17  C    4.954451   5.139875   8.273880   8.258319   6.968922
    18  C    3.848140   3.881966   7.106772   7.062675   5.768531
    19  N    5.375403   5.408575   9.034330   8.794622   7.395221
    20  C    4.710470   4.488920   8.487853   8.071487   6.609682
    21  N    3.673842   3.366033   7.279478   6.944223   5.518530
    22  Zn   3.042619   2.039324   6.215524   5.666482   4.251485
    23  H    5.445674   5.628390   7.634909   8.010332   7.909926
    24  H    4.516295   4.511614   5.942502   6.358266   6.235974
    25  H    4.244480   4.746504   7.359504   7.856502   7.558142
    26  H    4.368924   4.120124   7.343855   7.236217   6.831351
    27  H    4.078405   4.360502   8.519056   8.566538   8.039131
    28  H    3.237808   2.186949   5.969193   5.480205   4.642822
    29  H    2.119040   3.189857   8.170217   8.387914   7.591715
    30  H    1.078283   2.168473   7.726222   7.759519   6.632279
    31  H    6.398959   5.758183   1.096730   2.201433   2.825647
    32  H    8.134281   7.411653   1.095113   2.181993   3.483248
    33  H    7.337531   6.681458   1.096303   2.204177   2.831221
    34  H    7.298068   6.265454   2.176550   1.096560   2.133351
    35  H    8.129676   7.118033   2.180289   1.097918   2.141046
    36  H    4.255040   3.196266   3.546126   3.065384   2.218951
    37  H    7.552414   6.520428   3.827483   2.847367   2.150048
    38  H    6.214062   5.227477   5.534934   4.673832   3.293526
    39  H    6.008934   6.295415   7.363912   7.833432   6.918593
    40  H    5.175635   5.818604   8.151873   8.647057   7.686498
    41  H    6.894211   7.438684   9.032393   9.569552   8.658918
    42  H    6.233558   6.772128   9.908020  10.101626   8.911057
    43  H    6.936405   7.185327   9.283942   9.428824   8.271707
    44  H    3.563552   3.654640   6.328131   6.465407   5.298498
    45  H    6.277776   6.353565   9.975940   9.717073   8.312618
    46  H    5.239734   4.888450   9.093372   8.516740   7.020073
    47  O    4.341057   3.277120   7.624808   6.738537   5.337986
    48  H    4.396283   3.495822   8.463550   7.609476   6.241183
    49  H    5.223002   4.067334   7.640412   6.589547   5.224199
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.206451   0.000000
    13  C    2.211848   1.364623   0.000000
    14  N    1.410181   2.215916   1.349313   0.000000
    15  C    7.185591   7.433713   6.728271   6.546789   0.000000
    16  C    7.359786   7.494554   6.575259   6.458452   1.543920
    17  C    6.244284   6.488230   5.424301   5.218012   2.539503
    18  C    4.942008   5.452988   4.406654   3.994257   3.051225
    19  N    6.633469   6.778092   5.560096   5.417112   3.875254
    20  C    5.749760   6.038792   4.729374   4.463949   4.774925
    21  N    4.575148   5.141052   3.899304   3.404035   4.430739
    22  Zn   3.061869   4.218763   3.081117   2.045360   5.972325
    23  H    6.973451   9.116292   9.032892   7.792567  10.164421
    24  H    5.346961   7.440116   7.417445   6.233581   8.837256
    25  H    6.535204   8.627489   8.403616   7.166488   8.573434
    26  H    5.715922   7.908527   7.637948   6.337128   9.885068
    27  H    6.822559   9.016886   8.580889   7.238588   9.647804
    28  H    3.366417   5.463361   4.995370   3.691602   8.326956
    29  H    6.318509   8.298500   7.645020   6.376950   7.060635
    30  H    5.369868   6.935154   6.007303   4.911202   5.125673
    31  H    3.178025   4.006365   4.779270   4.416368   7.923513
    32  H    4.358224   4.470646   5.586228   5.568197   9.211808
    33  H    3.688760   3.481022   4.470579   4.603441   7.600670
    34  H    2.927528   3.318618   4.327712   4.186194   9.513469
    35  H    3.471426   2.669732   3.990100   4.383323   9.258372
    36  H    1.077168   3.262046   3.235918   2.183819   7.441877
    37  H    3.188444   1.014771   2.120384   3.190212   7.905013
    38  H    3.262521   2.161194   1.078207   2.171328   6.625531
    39  H    6.530150   6.607371   6.035390   5.973350   1.096865
    40  H    7.011897   7.582514   6.874126   6.479968   1.097100
    41  H    8.191919   8.357175   7.716481   7.594390   1.094356
    42  H    8.206478   8.479351   7.499616   7.286745   2.172490
    43  H    7.809469   7.636488   6.754444   6.851176   2.173238
    44  H    4.493909   5.183086   4.336182   3.819472   2.913266
    45  H    7.594522   7.611982   6.390568   6.342031   4.339483
    46  H    6.156954   6.391173   5.034725   4.810532   5.828469
    47  O    4.266483   5.173234   4.014484   3.261263   7.748712
    48  H    5.107717   6.140033   4.986156   4.178985   8.186749
    49  H    4.326664   4.965390   3.891789   3.359087   8.426043
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505014   0.000000
    18  C    2.638452   1.384990   0.000000
    19  N    2.564079   1.404162   2.207301   0.000000
    20  C    3.702844   2.262973   2.212523   1.365068   0.000000
    21  N    3.769256   2.286431   1.411378   2.215486   1.348000
    22  Zn   5.637144   4.229532   3.019192   4.230741   3.111316
    23  H   10.792913  10.029337   8.806944  10.691936  10.007796
    24  H    9.495981   8.718357   7.440888   9.441315   8.771040
    25  H    9.250262   8.605261   7.468670   9.364774   8.834900
    26  H   10.182890   9.136083   7.859678   9.510639   8.588360
    27  H    9.949677   9.020746   7.877004   9.424944   8.641031
    28  H    8.383229   7.141324   5.817202   7.347301   6.276292
    29  H    7.377782   6.628939   5.659009   7.186239   6.687963
    30  H    5.105701   4.167635   3.249354   4.630960   4.170664
    31  H    8.659994   7.981194   6.753870   8.797237   8.245091
    32  H    9.958005   9.335644   8.181340  10.119286   9.582644
    33  H    8.326678   7.780862   6.723726   8.610786   8.205706
    34  H    9.919910   8.965176   7.704835   9.445848   8.618340
    35  H    9.641776   8.796512   7.685568   9.280489   8.586023
    36  H    7.703538   6.600413   5.234829   7.046602   6.147019
    37  H    7.965301   7.052305   6.138211   7.325915   6.673910
    38  H    6.265843   5.109368   4.310974   5.057412   4.274670
    39  H    2.197367   2.824795   3.021369   4.168686   4.898089
    40  H    2.197366   2.827211   3.021284   4.174722   4.903036
    41  H    2.173974   3.475789   4.132463   4.713136   5.738371
    42  H    1.099714   2.137690   3.325304   2.859680   4.078316
    43  H    1.099440   2.137528   3.329590   2.853034   4.075607
    44  H    3.063735   2.217628   1.077796   3.263400   3.237146
    45  H    2.852450   2.154598   3.189966   1.014924   2.119683
    46  H    4.676704   3.296411   3.263005   2.162597   1.078347
    47  O    7.130013   5.631786   4.698971   5.135286   3.781028
    48  H    7.501625   6.012200   5.168004   5.418270   4.080848
    49  H    7.794627   6.299046   5.388761   5.752850   4.400327
                   21         22         23         24         25
    21  N    0.000000
    22  Zn   2.038984   0.000000
    23  H    8.804789   7.478106   0.000000
    24  H    7.494608   6.160063   1.773096   0.000000
    25  H    7.647758   6.639558   1.767816   1.777154   0.000000
    26  H    7.479037   5.860113   2.500664   2.543003   3.103311
    27  H    7.619870   6.345128   2.503304   3.099580   2.554614
    28  H    5.176863   3.291319   4.836756   3.810139   4.671345
    29  H    5.716757   5.117153   4.191098   3.854434   2.817072
    30  H    3.273979   3.294056   6.313210   5.399644   4.944975
    31  H    6.966258   5.845241   6.588718   4.885173   6.277164
    32  H    8.373375   7.273528   7.985878   6.382687   7.870705
    33  H    7.048612   6.278214   8.291397   6.555488   7.809805
    34  H    7.470909   5.961557   7.580259   6.041607   7.661251
    35  H    7.552147   6.385381   9.086429   7.446252   8.951294
    36  H    4.900116   3.222584   5.911114   4.313816   5.556904
    37  H    5.886370   5.144469  10.021725   8.328949   9.551560
    38  H    3.724577   3.365280   9.946106   8.356667   9.234107
    39  H    4.387839   5.735791  10.010609   8.560460   8.503690
    40  H    4.389145   5.742072   9.273445   8.037859   7.634304
    41  H    5.495131   7.066678  10.944253   9.655077   9.309572
    42  H    4.321317   6.228465  11.126763   9.956090   9.530334
    43  H    4.324177   6.227480  11.744795  10.381793  10.235230
    44  H    2.186128   3.151033   8.087000   6.654550   6.721970
    45  H    3.189243   5.165064  11.641279  10.426184  10.292430
    46  H    2.169219   3.422671  10.496787   9.325796   9.432706
    47  O    3.371940   2.080324   8.437523   7.360823   7.883755
    48  H    3.833692   2.750291   8.508165   7.604619   7.975960
    49  H    4.065664   2.751560   8.973029   7.867016   8.550290
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.757096   0.000000
    28  H    2.806124   3.873156   0.000000
    29  H    3.858913   2.826663   4.219935   0.000000
    30  H    5.409944   4.950465   4.250057   2.558732   0.000000
    31  H    6.436926   7.537179   5.296133   7.208628   6.982668
    32  H    7.884469   9.119613   6.766897   8.967536   8.709421
    33  H    8.055698   9.094645   6.544531   8.416720   7.734677
    34  H    6.735730   8.202673   5.187209   8.387819   8.017666
    35  H    8.281685   9.640944   6.444750   9.440321   8.679168
    36  H    4.679304   5.827475   2.550877   5.553641   5.002507
    37  H    8.870205  10.009517   6.455457   9.280552   7.869243
    38  H    8.483884   9.331498   5.771914   8.222225   6.331766
    39  H    9.729477   9.675955   8.061414   7.255456   5.366710
    40  H    9.107530   8.753004   7.780765   6.107551   4.365102
    41  H   10.820965  10.513420   9.370545   7.871177   6.070363
    42  H   10.543969  10.140045   8.890618   7.467347   5.254950
    43  H   11.083476  10.940836   9.139035   8.424018   6.105792
    44  H    7.363938   7.417229   5.492285   5.214116   3.091512
    45  H   10.443306  10.300467   8.290653   8.024157   5.484273
    46  H    8.871598   8.969633   6.487617   7.225278   4.799385
    47  O    6.357550   6.935440   3.766436   6.249024   4.667547
    48  H    6.345414   6.765374   4.010719   6.157633   4.700600
    49  H    6.819926   7.575740   4.169843   7.104265   5.599563
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.772083   0.000000
    33  H    1.777435   1.772557   0.000000
    34  H    2.538259   2.496823   3.096342   0.000000
    35  H    3.097617   2.498805   2.549049   1.755978   0.000000
    36  H    3.055203   4.458641   4.052953   3.071765   4.057506
    37  H    4.493387   4.596178   3.616310   3.678522   2.548660
    38  H    5.783257   6.526226   5.303063   5.335894   4.819421
    39  H    7.101572   8.286797   6.631479   8.693284   8.327148
    40  H    7.668004   9.086135   7.585769   9.365350   9.307899
    41  H    8.704260   9.921963   8.298321  10.407134  10.083333
    42  H    9.554256  10.920636   9.324976  10.841691  10.650651
    43  H    9.116772  10.278707   8.581540  10.279548   9.821468
    44  H    5.900816   7.377653   5.940773   7.115043   7.155310
    45  H    9.773164  11.056683   9.515247  10.387015  10.153494
    46  H    8.888981  10.181968   8.880307   8.993460   8.988851
    47  O    7.355299   8.619470   7.828844   6.830057   7.332775
    48  H    8.123828   9.447509   8.700139   7.636937   8.241440
    49  H    7.487718   8.594571   7.881580   6.639059   7.074818
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.219049   0.000000
    38  H    4.249531   2.556350   0.000000
    39  H    6.868610   7.014483   5.978682   0.000000
    40  H    7.110703   8.162881   6.907881   1.784120   0.000000
    41  H    8.447784   8.763689   7.588140   1.767925   1.767162
    42  H    8.471217   8.990430   7.181805   3.094026   2.534617
    43  H    8.276892   7.981105   6.310028   2.538156   3.094444
    44  H    4.693123   5.900147   4.473421   2.684780   2.691778
    45  H    8.037357   8.093322   5.782302   4.739996   4.747502
    46  H    6.569808   7.004237   4.489268   5.956677   5.961990
    47  O    4.430525   6.001713   4.062090   7.597360   7.573627
    48  H    5.137758   6.976758   5.011858   8.149857   7.944474
    49  H    4.611705   5.710058   3.894074   8.191053   8.325981
                   41         42         43         44         45
    41  H    0.000000
    42  H    2.491517   0.000000
    43  H    2.490777   1.760560   0.000000
    44  H    3.994764   3.811197   3.810727   0.000000
    45  H    5.011404   2.906514   2.894748   4.221246   0.000000
    46  H    6.765474   4.959010   4.955531   4.250371   2.556348
    47  O    8.830715   7.592923   7.620655   5.096148   5.855145
    48  H    9.254785   7.838245   8.047782   5.620883   6.063807
    49  H    9.505048   8.319905   8.191056   5.775437   6.426741
                   46         47         48         49
    46  H    0.000000
    47  O    3.450318   0.000000
    48  H    3.626455   0.977341   0.000000
    49  H    3.973962   0.977506   1.611821   0.000000
 Stoichiometry    C15H26N6OZn(2+)
 Framework group  C1[X(C15H26N6OZn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.479416   -3.137493    1.735051
      2          6           0       -4.014593   -3.369562    0.271310
      3          6           0       -2.640333   -2.822380    0.007455
      4          6           0       -2.209572   -1.702196   -0.685425
      5          7           0       -1.469996   -3.384682    0.537510
      6          6           0       -0.395186   -2.626086    0.177870
      7          7           0       -0.809815   -1.583009   -0.570978
      8          6           0       -3.029202    3.671463    2.427664
      9          6           0       -2.979360    4.011966    0.914044
     10          6           0       -1.869740    3.294897    0.191289
     11          6           0       -1.697014    1.960431   -0.141144
     12          7           0       -0.699740    3.925495   -0.252468
     13          6           0        0.130911    3.003982   -0.820823
     14          7           0       -0.449181    1.786605   -0.774634
     15          6           0        4.074062   -0.452276    3.395274
     16          6           0        4.869679   -0.517326    2.073741
     17          6           0        3.988684   -0.420074    0.857411
     18          6           0        2.616481   -0.292693    0.719463
     19          7           0        4.476598   -0.445476   -0.459011
     20          6           0        3.435331   -0.340116   -1.335408
     21          7           0        2.278375   -0.246218   -0.650031
     22         30           0        0.339744   -0.040318   -1.247336
     23          1           0       -5.491041   -3.534100    1.869952
     24          1           0       -4.498167   -2.069291    1.981326
     25          1           0       -3.827465   -3.644559    2.457735
     26          1           0       -4.715599   -2.885563   -0.417275
     27          1           0       -4.043840   -4.443209    0.040837
     28          1           0       -2.804308   -1.013678   -1.264238
     29          1           0       -1.430874   -4.229732    1.097653
     30          1           0        0.623193   -2.845311    0.456327
     31          1           0       -3.193688    2.599156    2.588661
     32          1           0       -3.853472    4.213492    2.903116
     33          1           0       -2.099873    3.956840    2.934405
     34          1           0       -3.938015    3.748498    0.451431
     35          1           0       -2.862968    5.096114    0.785592
     36          1           0       -2.371792    1.139234    0.033788
     37          1           0       -0.505318    4.917697   -0.165892
     38          1           0        1.099013    3.238163   -1.233701
     39          1           0        3.528730    0.494684    3.490114
     40          1           0        3.360130   -1.281394    3.475839
     41          1           0        4.759918   -0.525115    4.244928
     42          1           0        5.438955   -1.457490    2.036479
     43          1           0        5.610672    0.294606    2.052157
     44          1           0        1.875379   -0.217866    1.498445
     45          1           0        5.454208   -0.530325   -0.718146
     46          1           0        3.545810   -0.337805   -2.408078
     47          8           0        0.225056   -0.134412   -3.322364
     48          1           0        0.272087   -0.963939   -3.837017
     49          1           0       -0.012533    0.621501   -3.894784
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1959440      0.1529908      0.1176174
 Standard basis: LANL2DZ (5D, 7F)
 There are   270 symmetry adapted cartesian basis functions of A   symmetry.
 There are   268 symmetry adapted basis functions of A   symmetry.
   268 basis functions,   693 primitive gaussians,   270 cartesian basis functions
    88 alpha electrons       88 beta electrons
       nuclear repulsion energy      2013.3607289322 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12811 LenP2D=   49794.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   268 RedAO= T EigKep=  1.60D-03  NBF=   268
 NBsUse=   268 1.00D-06 EigRej= -1.00D+00 NBFU=   268
 Initial guess from the checkpoint file:  "crystal_high_re_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999985    0.001394    0.000105    0.005389 Ang=   0.64 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1056.09059450     A.U. after   10 cycles
            NFock= 10  Conv=0.55D-08     -V/T= 1.9603
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12811 LenP2D=   49794.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000183794   -0.000206571   -0.000118598
      3        6          -0.000633950    0.000739142   -0.000400948
      4        6          -0.000136617   -0.000672621   -0.000188755
      5        7           0.000507999    0.000169157    0.000219352
      6        6          -0.000154956   -0.000382800    0.000292492
      7        7           0.000558747    0.000115648   -0.000034270
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000203337   -0.000030789   -0.000347033
     10        6          -0.000266327   -0.000251708    0.000568109
     11        6          -0.000194170    0.000532559   -0.001058054
     12        7           0.000447435   -0.000438661   -0.000156702
     13        6          -0.000085018    0.000704498   -0.000686239
     14        7           0.000423055   -0.000953111    0.001608715
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000002479   -0.000021303    0.000110992
     17        6          -0.000072601    0.000244735    0.000166262
     18        6           0.000208522   -0.000314629   -0.000047087
     19        7          -0.000290335   -0.000209743   -0.000143698
     20        6           0.000373023   -0.000438225   -0.000122205
     21        7          -0.000289512    0.000633731    0.000623368
     22       30          -0.000616657    0.001025964   -0.000375086
     23        1          -0.000042044   -0.000019001    0.000017322
     24        1          -0.000031556   -0.000102980   -0.000040860
     25        1           0.000014445   -0.000053723   -0.000003195
     26        1          -0.000078535   -0.000086537    0.000089733
     27        1           0.000021160   -0.000034169   -0.000048455
     28        1           0.000095195    0.000280524    0.000180023
     29        1          -0.000036480    0.000072051    0.000078265
     30        1           0.000035473   -0.000027012   -0.000204024
     31        1          -0.000020338    0.000121106   -0.000089654
     32        1          -0.000001221    0.000052820    0.000049268
     33        1           0.000058597    0.000053573    0.000016172
     34        1           0.000014727   -0.000003143    0.000076409
     35        1          -0.000063683   -0.000042546   -0.000023173
     36        1           0.000141378   -0.000040186    0.000418835
     37        1          -0.000017093   -0.000007615    0.000002137
     38        1           0.000146393   -0.000170076    0.000042860
     39        1           0.000011650    0.000024591    0.000037487
     40        1          -0.000026578    0.000005240    0.000003238
     41        1           0.000003653    0.000033615   -0.000005192
     42        1           0.000025426    0.000036061   -0.000112896
     43        1          -0.000024753    0.000102746    0.000039733
     44        1          -0.000000904    0.000049047    0.000050171
     45        1           0.000017087   -0.000043672    0.000024695
     46        1          -0.000004003    0.000049931   -0.000019483
     47        8           0.000235477   -0.000176410   -0.000494072
     48        1          -0.000427951   -0.000072249   -0.000190443
     49        1           0.000069083   -0.000104837    0.000084832
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001608715 RMS     0.000309515

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000657465 RMS     0.000140742
 Search for a local minimum.
 Step number  17 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   15   16   17
 DE= -9.81D-05 DEPred=-7.05D-05 R= 1.39D+00
 TightC=F SS=  1.41D+00  RLast= 2.57D-01 DXNew= 3.0333D+00 7.7027D-01
 Trust test= 1.39D+00 RLast= 2.57D-01 DXMaxT set to 1.80D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00084   0.00148   0.00230   0.00231   0.00232
     Eigenvalues ---    0.00528   0.00732   0.00941   0.00961   0.01092
     Eigenvalues ---    0.01395   0.01463   0.01506   0.01588   0.01732
     Eigenvalues ---    0.01848   0.01855   0.01873   0.01922   0.01996
     Eigenvalues ---    0.02049   0.02098   0.02154   0.02216   0.02269
     Eigenvalues ---    0.02290   0.02467   0.02790   0.03124   0.03969
     Eigenvalues ---    0.04049   0.04179   0.04455   0.04761   0.05274
     Eigenvalues ---    0.05311   0.05315   0.05351   0.05363   0.05379
     Eigenvalues ---    0.05550   0.05558   0.05574   0.06481   0.06968
     Eigenvalues ---    0.07948   0.09323   0.09427   0.09448   0.09457
     Eigenvalues ---    0.11490   0.11612   0.11774   0.12751   0.12877
     Eigenvalues ---    0.12901   0.13274   0.15970   0.15992   0.15996
     Eigenvalues ---    0.15997   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16002   0.16003
     Eigenvalues ---    0.16005   0.16016   0.16031   0.16098   0.16103
     Eigenvalues ---    0.16275   0.16648   0.18838   0.20294   0.22056
     Eigenvalues ---    0.22457   0.22768   0.22781   0.23364   0.23575
     Eigenvalues ---    0.23798   0.24147   0.24777   0.24796   0.25161
     Eigenvalues ---    0.26130   0.27407   0.27518   0.28046   0.31841
     Eigenvalues ---    0.31951   0.32255   0.33711   0.33722   0.33764
     Eigenvalues ---    0.33789   0.33844   0.33910   0.34021   0.34024
     Eigenvalues ---    0.34091   0.34108   0.34166   0.34209   0.34239
     Eigenvalues ---    0.34260   0.34427   0.35740   0.36103   0.36196
     Eigenvalues ---    0.36328   0.36344   0.36384   0.39258   0.39752
     Eigenvalues ---    0.40381   0.42741   0.42876   0.43090   0.45418
     Eigenvalues ---    0.45431   0.45520   0.45558   0.45578   0.46040
     Eigenvalues ---    0.48762   0.49559   0.49677   0.50420   0.53390
     Eigenvalues ---    0.54353   0.55071   0.554651000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    17   16   15   14   13
 RFO step:  Lambda=-1.58342372D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.18922    0.47408   -1.04764   -0.09757    0.48192
 Iteration  1 RMS(Cart)=  0.02059499 RMS(Int)=  0.00018703
 Iteration  2 RMS(Cart)=  0.00025433 RMS(Int)=  0.00005913
 Iteration  3 RMS(Cart)=  0.00000006 RMS(Int)=  0.00005913
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39531  -0.00008   0.00000   0.00000   0.00000  -6.39531
    Y1       -5.00424  -0.00019   0.00004   0.00000   0.00000  -5.00424
    Z1        5.81252  -0.00008   0.00000   0.00000   0.00000   5.81252
    X8       -3.86639  -0.00003  -0.00002   0.00000   0.00000  -3.86639
    Y8        7.95286   0.00023  -0.00004   0.00000   0.00000   7.95286
    Z8        5.10348  -0.00019   0.00000   0.00000   0.00000   5.10348
   X15        9.87690  -0.00002   0.00002   0.00000   0.00000   9.87690
   Y15        0.52829   0.00010  -0.00001   0.00000   0.00000   0.52829
   Z15        4.60239   0.00015   0.00000   0.00000   0.00000   4.60239
    R1        2.93514   0.00005   0.00024  -0.00015   0.00009   2.93523
    R2        2.06912   0.00005   0.00008   0.00003   0.00011   2.06923
    R3        2.07187  -0.00011  -0.00013  -0.00011  -0.00022   2.07165
    R4        2.07391   0.00003   0.00003   0.00006   0.00008   2.07399
    R5        2.83938  -0.00002  -0.00011  -0.00016  -0.00028   2.83910
    R6        2.06993  -0.00002  -0.00017   0.00003  -0.00014   2.06979
    R7        2.07585   0.00004   0.00021   0.00007   0.00027   2.07613
    R8        2.61879  -0.00028  -0.00030  -0.00035  -0.00067   2.61812
    R9        2.65022   0.00042   0.00017   0.00065   0.00081   2.65104
   R10        2.66352   0.00017   0.00062   0.00006   0.00067   2.66420
   R11        2.03774   0.00001   0.00007  -0.00001   0.00006   2.03781
   R12        2.57726  -0.00028  -0.00016  -0.00036  -0.00052   2.57674
   R13        1.91730  -0.00001  -0.00001  -0.00005  -0.00005   1.91725
   R14        2.54987   0.00008  -0.00002   0.00007   0.00005   2.54992
   R15        2.03766   0.00003   0.00004   0.00004   0.00008   2.03774
   R16        3.85376  -0.00020  -0.00157  -0.00015  -0.00173   3.85203
   R17        2.93332   0.00017   0.00044   0.00020   0.00063   2.93395
   R18        2.07252  -0.00014  -0.00037   0.00002  -0.00030   2.07222
   R19        2.06946   0.00006   0.00020  -0.00007   0.00008   2.06955
   R20        2.07171   0.00007   0.00001   0.00008   0.00011   2.07182
   R21        2.84579   0.00000  -0.00019   0.00013  -0.00002   2.84577
   R22        2.07220  -0.00003  -0.00009   0.00003  -0.00005   2.07214
   R23        2.07476  -0.00004  -0.00007  -0.00007  -0.00014   2.07462
   R24        2.61926  -0.00036  -0.00073  -0.00019  -0.00093   2.61834
   R25        2.64796   0.00043   0.00098   0.00036   0.00137   2.64933
   R26        2.66486  -0.00021  -0.00039  -0.00021  -0.00060   2.66426
   R27        2.03555   0.00011   0.00037   0.00001   0.00038   2.03593
   R28        2.57876  -0.00022  -0.00023  -0.00025  -0.00044   2.57832
   R29        1.91764  -0.00001   0.00002  -0.00002   0.00000   1.91764
   R30        2.54983   0.00028   0.00024   0.00025   0.00048   2.55032
   R31        2.03752   0.00006   0.00007   0.00004   0.00012   2.03763
   R32        3.86517  -0.00065  -0.00698  -0.00136  -0.00832   3.85685
   R33        2.91759  -0.00012  -0.00021  -0.00018  -0.00042   2.91717
   R34        2.07278   0.00002  -0.00009   0.00012   0.00006   2.07284
   R35        2.07322   0.00001   0.00001   0.00000   0.00000   2.07322
   R36        2.06803   0.00000   0.00013  -0.00006   0.00005   2.06808
   R37        2.84406  -0.00004  -0.00005   0.00000  -0.00001   2.84405
   R38        2.07816  -0.00001   0.00002  -0.00003   0.00000   2.07816
   R39        2.07764   0.00005   0.00004   0.00009   0.00012   2.07777
   R40        2.61725  -0.00008  -0.00019   0.00003  -0.00008   2.61717
   R41        2.65348   0.00007  -0.00006   0.00015   0.00006   2.65354
   R42        2.66712   0.00008   0.00024   0.00002   0.00033   2.66745
   R43        2.03674   0.00005   0.00019  -0.00001   0.00017   2.03691
   R44        2.57961  -0.00026  -0.00024  -0.00018  -0.00046   2.57914
   R45        1.91793   0.00001   0.00002   0.00000   0.00002   1.91795
   R46        2.54735   0.00027   0.00041   0.00007   0.00048   2.54783
   R47        2.03778   0.00001   0.00008  -0.00001   0.00007   2.03785
   R48        3.85312  -0.00002   0.00121   0.00023   0.00149   3.85461
   R49        3.93124   0.00066  -0.01033   0.00254  -0.00779   3.92345
   R50        1.84691   0.00017   0.00049  -0.00003   0.00046   1.84737
   R51        1.84722  -0.00015   0.00012   0.00004   0.00016   1.84738
    A1        1.91610   0.00000   0.00006  -0.00011  -0.00005   1.91605
    A2        1.94161  -0.00002   0.00006   0.00015   0.00021   1.94182
    A3        1.95385  -0.00003  -0.00015   0.00025   0.00011   1.95396
    A4        1.88539   0.00000  -0.00027   0.00008  -0.00020   1.88519
    A5        1.87587   0.00001  -0.00016  -0.00038  -0.00053   1.87534
    A6        1.88852   0.00005   0.00045   0.00000   0.00044   1.88896
    A7        1.96578  -0.00009  -0.00016   0.00005  -0.00014   1.96565
    A8        1.91228  -0.00004   0.00020  -0.00029  -0.00008   1.91220
    A9        1.91324   0.00006  -0.00032   0.00050   0.00018   1.91342
   A10        1.89024   0.00015   0.00114  -0.00014   0.00101   1.89125
   A11        1.92138  -0.00004  -0.00036  -0.00016  -0.00050   1.92087
   A12        1.85765  -0.00003  -0.00052   0.00004  -0.00048   1.85717
   A13        2.30026   0.00060   0.00205   0.00071   0.00274   2.30301
   A14        2.15421  -0.00055  -0.00177  -0.00067  -0.00243   2.15177
   A15        1.82727  -0.00006  -0.00021   0.00002  -0.00019   1.82709
   A16        1.91394   0.00000   0.00011  -0.00009   0.00003   1.91397
   A17        2.23072   0.00013   0.00089   0.00035   0.00125   2.23197
   A18        2.13806  -0.00013  -0.00085  -0.00020  -0.00104   2.13701
   A19        1.91237   0.00007   0.00033  -0.00005   0.00027   1.91265
   A20        2.18314  -0.00008   0.00000  -0.00019  -0.00018   2.18296
   A21        2.18765   0.00000  -0.00035   0.00025  -0.00010   2.18755
   A22        1.91151  -0.00007  -0.00011  -0.00005  -0.00017   1.91134
   A23        2.16895   0.00015   0.00050   0.00033   0.00083   2.16978
   A24        2.20272  -0.00008  -0.00040  -0.00027  -0.00067   2.20205
   A25        1.85966   0.00006  -0.00012   0.00017   0.00005   1.85970
   A26        2.21036  -0.00017  -0.00266  -0.00043  -0.00314   2.20722
   A27        2.20884   0.00011   0.00250  -0.00004   0.00246   2.21130
   A28        1.94168  -0.00008  -0.00054  -0.00007  -0.00062   1.94105
   A29        1.91660   0.00005   0.00034   0.00005   0.00042   1.91701
   A30        1.94594   0.00000  -0.00015  -0.00008  -0.00023   1.94571
   A31        1.88316   0.00002   0.00022  -0.00014   0.00008   1.88324
   A32        1.88998   0.00005   0.00029   0.00022   0.00047   1.89045
   A33        1.88443  -0.00003  -0.00014   0.00002  -0.00009   1.88434
   A34        1.96839  -0.00011  -0.00156   0.00051  -0.00093   1.96746
   A35        1.90774  -0.00001  -0.00047  -0.00002  -0.00054   1.90720
   A36        1.91144   0.00004   0.00082  -0.00025   0.00053   1.91197
   A37        1.90423   0.00007   0.00087  -0.00005   0.00079   1.90502
   A38        1.91339   0.00003   0.00057  -0.00043   0.00011   1.91350
   A39        1.85519  -0.00002  -0.00015   0.00023   0.00009   1.85528
   A40        2.29879  -0.00006   0.00141  -0.00089   0.00052   2.29931
   A41        2.15669   0.00025  -0.00095   0.00124   0.00032   2.15701
   A42        1.82686  -0.00019  -0.00047  -0.00026  -0.00076   1.82609
   A43        1.91420   0.00019   0.00043   0.00007   0.00054   1.91473
   A44        2.23569  -0.00020  -0.00049  -0.00026  -0.00071   2.23498
   A45        2.13329   0.00001  -0.00011   0.00019   0.00012   2.13341
   A46        1.91373   0.00017   0.00029   0.00036   0.00067   1.91440
   A47        2.18093  -0.00010  -0.00036  -0.00017  -0.00054   2.18039
   A48        2.18852  -0.00007   0.00006  -0.00019  -0.00014   2.18838
   A49        1.91061  -0.00025  -0.00048  -0.00044  -0.00094   1.90967
   A50        2.16441   0.00030   0.00119   0.00058   0.00178   2.16619
   A51        2.20816  -0.00005  -0.00072  -0.00014  -0.00085   2.20731
   A52        1.85937   0.00008   0.00022   0.00027   0.00051   1.85988
   A53        2.15944   0.00026   0.00007   0.00012   0.00023   2.15966
   A54        2.25509  -0.00032   0.00016   0.00068   0.00100   2.25610
   A55        1.94614   0.00004   0.00028  -0.00011   0.00017   1.94630
   A56        1.94589   0.00001   0.00007   0.00014   0.00022   1.94611
   A57        1.91643  -0.00001  -0.00005   0.00004   0.00001   1.91644
   A58        1.89924  -0.00002   0.00009  -0.00015  -0.00008   1.89916
   A59        1.87750  -0.00003  -0.00034  -0.00013  -0.00048   1.87702
   A60        1.87603   0.00001  -0.00008   0.00021   0.00014   1.87617
   A61        1.96860   0.00001  -0.00019   0.00018   0.00009   1.96869
   A62        1.90899   0.00005   0.00061  -0.00006   0.00051   1.90950
   A63        1.91028  -0.00002  -0.00010  -0.00002  -0.00013   1.91015
   A64        1.90804  -0.00005  -0.00028  -0.00010  -0.00040   1.90764
   A65        1.90809   0.00001   0.00001  -0.00008  -0.00010   1.90800
   A66        1.85646   0.00000  -0.00005   0.00007   0.00003   1.85650
   A67        2.30018   0.00010  -0.00008   0.00034   0.00039   2.30056
   A68        2.15689  -0.00011   0.00016  -0.00036  -0.00031   2.15658
   A69        1.82612   0.00001  -0.00009   0.00002  -0.00007   1.82604
   A70        1.91455  -0.00001   0.00023  -0.00009   0.00012   1.91467
   A71        2.23402  -0.00002  -0.00045   0.00015  -0.00030   2.23371
   A72        2.13447   0.00003   0.00013  -0.00006   0.00007   2.13454
   A73        1.91288   0.00008   0.00015   0.00001   0.00018   1.91306
   A74        2.18412  -0.00007  -0.00020  -0.00004  -0.00025   2.18387
   A75        2.18619  -0.00001   0.00005   0.00003   0.00007   2.18626
   A76        1.91096  -0.00003   0.00005  -0.00001   0.00010   1.91105
   A77        2.16597   0.00002  -0.00020   0.00013  -0.00009   2.16588
   A78        2.20625   0.00001   0.00014  -0.00012   0.00000   2.20625
   A79        1.86027  -0.00005  -0.00035   0.00007  -0.00032   1.85995
   A80        2.11220   0.00031  -0.00067   0.00019  -0.00033   2.11187
   A81        2.31057  -0.00025   0.00115  -0.00017   0.00077   2.31134
   A82        1.96233   0.00007   0.00357  -0.00043   0.00308   1.96541
   A83        1.94164  -0.00025  -0.00311  -0.00051  -0.00348   1.93816
   A84        1.83954  -0.00010  -0.00813  -0.00458  -0.01267   1.82687
   A85        1.97059  -0.00008  -0.00703  -0.00063  -0.00759   1.96299
   A86        1.82312   0.00020   0.00862   0.00607   0.01466   1.83778
   A87        1.91776   0.00020   0.00693   0.00021   0.00701   1.92477
   A88        2.16637   0.00032   0.00121  -0.00197  -0.00050   2.16587
   A89        2.16823  -0.00017   0.00133   0.00196   0.00354   2.17177
   A90        1.93873  -0.00017  -0.00333   0.00074  -0.00233   1.93640
    D1        3.12100   0.00006   0.00078  -0.00247  -0.00170   3.11930
    D2        1.01589  -0.00004  -0.00070  -0.00212  -0.00284   1.01306
    D3       -1.01661  -0.00001  -0.00001  -0.00228  -0.00231  -1.01892
    D4        1.03503   0.00007   0.00104  -0.00259  -0.00154   1.03349
    D5       -1.07007  -0.00003  -0.00045  -0.00224  -0.00268  -1.07275
    D6       -3.10258   0.00000   0.00025  -0.00240  -0.00215  -3.10473
    D7       -1.08033   0.00004   0.00053  -0.00287  -0.00233  -1.08266
    D8        3.09775  -0.00006  -0.00096  -0.00252  -0.00347   3.09429
    D9        1.06524  -0.00002  -0.00027  -0.00268  -0.00294   1.06231
   D10       -1.84598  -0.00001  -0.01601  -0.00855  -0.02456  -1.87053
   D11        1.22857  -0.00001  -0.01459  -0.00706  -0.02165   1.20692
   D12        0.27173  -0.00002  -0.01507  -0.00898  -0.02405   0.24768
   D13       -2.93691  -0.00002  -0.01365  -0.00749  -0.02114  -2.95805
   D14        2.29620   0.00000  -0.01523  -0.00910  -0.02433   2.27187
   D15       -0.91244   0.00000  -0.01381  -0.00762  -0.02142  -0.93386
   D16        3.07740   0.00005   0.00272   0.00055   0.00326   3.08066
   D17       -0.09661   0.00016   0.01023   0.00271   0.01294  -0.08367
   D18       -0.00636   0.00006   0.00156  -0.00070   0.00084  -0.00551
   D19        3.10282   0.00018   0.00907   0.00146   0.01052   3.11334
   D20       -3.08565  -0.00016  -0.00423  -0.00055  -0.00476  -3.09041
   D21        0.06202  -0.00006  -0.00069  -0.00220  -0.00289   0.05913
   D22        0.00428  -0.00013  -0.00303   0.00063  -0.00239   0.00189
   D23       -3.13124  -0.00003   0.00051  -0.00103  -0.00052  -3.13176
   D24        0.00619   0.00002   0.00044   0.00053   0.00099   0.00718
   D25       -3.04036   0.00000   0.00362   0.00383   0.00745  -3.03292
   D26       -3.10504  -0.00009  -0.00661  -0.00150  -0.00811  -3.11315
   D27        0.13159  -0.00011  -0.00343   0.00180  -0.00166   0.12994
   D28       -0.00055   0.00015   0.00346  -0.00032   0.00314   0.00259
   D29       -3.13835   0.00012   0.00507  -0.00085   0.00420  -3.13416
   D30        3.13494   0.00005  -0.00009   0.00134   0.00126   3.13621
   D31       -0.00286   0.00002   0.00152   0.00081   0.00232  -0.00054
   D32       -0.00339  -0.00010  -0.00237  -0.00013  -0.00251  -0.00590
   D33        3.04327  -0.00010  -0.00586  -0.00345  -0.00938   3.03390
   D34        3.13432  -0.00007  -0.00401   0.00042  -0.00359   3.13074
   D35       -0.10220  -0.00007  -0.00750  -0.00291  -0.01045  -0.11265
   D36        0.80034   0.00020   0.01814  -0.00294   0.01521   0.81555
   D37        3.03015  -0.00006   0.00927  -0.00456   0.00459   3.03475
   D38       -1.17528  -0.00002   0.01089  -0.00732   0.00364  -1.17163
   D39       -2.22776   0.00018   0.02212   0.00100   0.02314  -2.20462
   D40        0.00205  -0.00008   0.01325  -0.00062   0.01253   0.01458
   D41        2.07980  -0.00004   0.01487  -0.00338   0.01158   2.09138
   D42       -1.05353  -0.00001   0.00357  -0.00469  -0.00109  -1.05462
   D43        1.06792   0.00000   0.00331  -0.00443  -0.00109   1.06683
   D44        3.09385  -0.00001   0.00331  -0.00430  -0.00098   3.09287
   D45       -3.13708  -0.00002   0.00341  -0.00450  -0.00107  -3.13815
   D46       -1.01563   0.00000   0.00315  -0.00424  -0.00107  -1.01670
   D47        1.01030  -0.00001   0.00316  -0.00412  -0.00096   1.00934
   D48        1.05826  -0.00001   0.00345  -0.00451  -0.00108   1.05718
   D49       -3.10348   0.00001   0.00320  -0.00425  -0.00108  -3.10456
   D50       -1.07755   0.00000   0.00320  -0.00412  -0.00097  -1.07851
   D51        1.22860   0.00004  -0.00485  -0.00320  -0.00806   1.22054
   D52       -1.86156   0.00002  -0.00446  -0.00577  -0.01026  -1.87182
   D53       -0.89483   0.00008  -0.00383  -0.00347  -0.00731  -0.90214
   D54        2.29820   0.00005  -0.00344  -0.00604  -0.00951   2.28868
   D55       -2.91987   0.00004  -0.00446  -0.00349  -0.00794  -2.92781
   D56        0.27316   0.00002  -0.00407  -0.00606  -0.01014   0.26302
   D57       -3.09861  -0.00001   0.00124  -0.00267  -0.00150  -3.10010
   D58        0.03953  -0.00018  -0.00631  -0.00341  -0.00976   0.02977
   D59       -0.00131   0.00002   0.00089  -0.00042   0.00042  -0.00089
   D60        3.13683  -0.00015  -0.00667  -0.00116  -0.00784   3.12898
   D61        3.10004   0.00005   0.00053   0.00263   0.00322   3.10325
   D62       -0.04568   0.00000  -0.00116   0.00175   0.00060  -0.04508
   D63       -0.00187   0.00003   0.00078   0.00068   0.00149  -0.00038
   D64        3.13560  -0.00001  -0.00092  -0.00020  -0.00112   3.13448
   D65        0.00401  -0.00007  -0.00223   0.00002  -0.00217   0.00185
   D66        3.01144   0.00010   0.00322   0.00780   0.01104   3.02248
   D67       -3.13436   0.00009   0.00484   0.00070   0.00552  -3.12884
   D68       -0.12694   0.00026   0.01029   0.00849   0.01874  -0.10820
   D69        0.00451  -0.00008  -0.00223  -0.00070  -0.00294   0.00157
   D70       -3.13412  -0.00001  -0.00103  -0.00026  -0.00134  -3.13546
   D71       -3.13293  -0.00003  -0.00052   0.00018  -0.00031  -3.13325
   D72        0.01162   0.00003   0.00068   0.00062   0.00129   0.01291
   D73       -0.00516   0.00009   0.00269   0.00042   0.00309  -0.00206
   D74       -3.00268  -0.00016  -0.00302  -0.00788  -0.01102  -3.01369
   D75        3.13338   0.00002   0.00147  -0.00004   0.00145   3.13483
   D76        0.13586  -0.00022  -0.00424  -0.00834  -0.01266   0.12320
   D77       -0.07795  -0.00022  -0.02109   0.00027  -0.02088  -0.09883
   D78       -2.29236   0.00014  -0.01408   0.00185  -0.01240  -2.30477
   D79        1.90774  -0.00019  -0.02423  -0.00189  -0.02606   1.88169
   D80        2.89738   0.00004  -0.01441   0.00987  -0.00457   2.89282
   D81        0.68297   0.00040  -0.00740   0.01145   0.00391   0.68688
   D82       -1.40011   0.00007  -0.01755   0.00771  -0.00974  -1.40985
   D83       -1.06049  -0.00002  -0.00105  -0.00078  -0.00183  -1.06232
   D84        3.09536   0.00000  -0.00100  -0.00074  -0.00174   3.09362
   D85        1.06784  -0.00002  -0.00123  -0.00078  -0.00199   1.06585
   D86        1.06626  -0.00001  -0.00068  -0.00095  -0.00166   1.06459
   D87       -1.06108   0.00001  -0.00064  -0.00091  -0.00157  -1.06265
   D88       -3.08859  -0.00001  -0.00087  -0.00095  -0.00182  -3.09042
   D89       -3.13970   0.00000  -0.00077  -0.00057  -0.00134  -3.14104
   D90        1.01615   0.00002  -0.00073  -0.00053  -0.00125   1.01490
   D91       -1.01137   0.00000  -0.00096  -0.00057  -0.00150  -1.01287
   D92       -0.00729   0.00004   0.00325   0.00638   0.00966   0.00237
   D93        3.13332   0.00008   0.00487   0.00726   0.01216  -3.13771
   D94        2.12058   0.00007   0.00371   0.00636   0.01008   2.13067
   D95       -1.02200   0.00012   0.00532   0.00724   0.01258  -1.00942
   D96       -2.13685   0.00006   0.00350   0.00635   0.00984  -2.12701
   D97        1.00375   0.00010   0.00512   0.00722   0.01234   1.01609
   D98       -3.13917  -0.00011  -0.00143  -0.00065  -0.00205  -3.14122
   D99        0.02080   0.00003   0.00488  -0.00070   0.00419   0.02499
   D100       0.00327  -0.00015  -0.00282  -0.00140  -0.00420  -0.00093
   D101      -3.11994  -0.00001   0.00350  -0.00146   0.00204  -3.11791
   D102       3.14039   0.00007   0.00087  -0.00022   0.00063   3.14101
   D103      -0.00007   0.00003   0.00010   0.00040   0.00050   0.00042
   D104      -0.00197   0.00010   0.00212   0.00045   0.00255   0.00058
   D105       3.14076   0.00006   0.00135   0.00108   0.00242  -3.14001
   D106      -0.00343   0.00015   0.00253   0.00186   0.00437   0.00095
   D107      -3.12940   0.00006  -0.00243  -0.00314  -0.00558  -3.13499
   D108       3.12104   0.00002  -0.00336   0.00191  -0.00145   3.11959
   D109      -0.00494  -0.00007  -0.00832  -0.00309  -0.01140  -0.01634
   D110      -0.00011  -0.00001  -0.00062   0.00071   0.00010  -0.00001
   D111      -3.13860  -0.00005  -0.00127   0.00116  -0.00009  -3.13869
   D112       3.14034   0.00003   0.00016   0.00008   0.00023   3.14058
   D113       0.00186  -0.00001  -0.00049   0.00053   0.00004   0.00190
   D114       0.00212  -0.00008  -0.00114  -0.00155  -0.00269  -0.00056
   D115       3.12560   0.00002   0.00456   0.00426   0.00886   3.13446
   D116       3.14052  -0.00004  -0.00047  -0.00201  -0.00249   3.13803
   D117      -0.01919   0.00007   0.00523   0.00380   0.00906  -0.01013
   D118      -1.04852  -0.00003   0.00084  -0.01091  -0.01008  -1.05860
   D119       1.17682  -0.00022  -0.00262  -0.01243  -0.01490   1.16192
   D120      -3.07886   0.00011   0.00840  -0.00512   0.00326  -3.07560
   D121       2.11334  -0.00015  -0.00555  -0.01741  -0.02299   2.09035
   D122      -1.94451  -0.00033  -0.00900  -0.01893  -0.02781  -1.97232
   D123       0.08299   0.00000   0.00201  -0.01161  -0.00965   0.07335
   D124      -0.74026   0.00030   0.02372   0.01969   0.04345  -0.69680
   D125       2.23734   0.00014   0.02355   0.02571   0.04927   2.28661
   D126      -2.81144   0.00018   0.01934   0.01945   0.03905  -2.77239
   D127       0.16616   0.00001   0.01917   0.02546   0.04487   0.21103
   D128       1.35333   0.00005   0.01939   0.01656   0.03568   1.38902
   D129      -1.95225  -0.00011   0.01922   0.02258   0.04150  -1.91075
         Item               Value     Threshold  Converged?
 Maximum Force            0.000657     0.000450     NO 
 RMS     Force            0.000141     0.000300     YES
 Maximum Displacement     0.097307     0.001800     NO 
 RMS     Displacement     0.020613     0.001200     NO 
 Predicted change in Energy=-3.832743D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384250   -2.648132    3.075852
      2          6           0       -3.264637   -3.017383    1.571874
      3          6           0       -2.004427   -2.490815    0.945960
      4          6           0       -1.776051   -1.457014    0.052331
      5          7           0       -0.727008   -2.978707    1.259332
      6          6           0        0.214817   -2.262246    0.581895
      7          7           0       -0.390365   -1.316027   -0.165899
      8          6           0       -2.046003    4.208473    2.700645
      9          6           0       -2.330664    4.398254    1.186230
     10          6           0       -1.388037    3.611802    0.314030
     11          6           0       -1.257957    2.250816    0.089119
     12          7           0       -0.360563    4.195154   -0.440625
     13          6           0        0.346961    3.221764   -1.083647
     14          7           0       -0.176201    2.014447   -0.783606
     15          6           0        5.226630    0.279561    2.435481
     16          6           0        5.702011    0.067409    0.982205
     17          6           0        4.564789    0.021376   -0.002508
     18          6           0        3.194607    0.136172    0.163310
     19          7           0        4.740359   -0.166258   -1.382989
     20          6           0        3.525084   -0.161418   -2.004138
     21          7           0        2.552533    0.022057   -1.088570
     22         30           0        0.522931    0.153101   -1.244164
     23          1           0       -4.326733   -3.033818    3.478315
     24          1           0       -3.373326   -1.561493    3.220427
     25          1           0       -2.570350   -3.081838    3.670822
     26          1           0       -4.119605   -2.606512    1.024274
     27          1           0       -3.316238   -4.108512    1.454469
     28          1           0       -2.505941   -0.838912   -0.445740
     29          1           0       -0.536230   -3.751532    1.888367
     30          1           0        1.276223   -2.442315    0.643385
     31          1           0       -2.151364    3.157571    2.995553
     32          1           0       -2.758325    4.796320    3.289203
     33          1           0       -1.034772    4.540419    2.963758
     34          1           0       -3.361028    4.091435    0.970374
     35          1           0       -2.266718    5.464147    0.931192
     36          1           0       -1.852310    1.450414    0.497555
     37          1           0       -0.178276    5.191556   -0.501553
     38          1           0        1.193164    3.412332   -1.724185
     39          1           0        4.690332    1.229697    2.548662
     40          1           0        4.573878   -0.536987    2.768342
     41          1           0        6.089722    0.305762    3.107835
     42          1           0        6.276084   -0.868404    0.918475
     43          1           0        6.393567    0.874888    0.701771
     44          1           0        2.649201    0.309995    1.076634
     45          1           0        5.634953   -0.287761   -1.846705
     46          1           0        3.388464   -0.289645   -3.066118
     47          8           0       -0.071984   -0.185983   -3.204191
     48          1           0       -0.151318   -1.073129   -3.607118
     49          1           0       -0.427858    0.501907   -3.800723
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553256   0.000000
     3  C    2.542656   1.502388   0.000000
     4  C    3.625845   2.638115   1.385451   0.000000
     5  N    3.235733   2.557096   1.402868   2.207462   0.000000
     6  C    4.395682   3.695523   2.260494   2.211875   1.363551
     7  N    4.609425   3.765090   2.285072   1.409832   2.215652
     8  C    6.996050   7.414323   6.925395   6.259727   7.447999
     9  C    7.371043   7.484163   6.900973   5.989781   7.549610
    10  C    7.127363   7.003563   6.166134   5.090377   6.690693
    11  C    6.118937   5.829173   4.875906   3.744032   5.385092
    12  N    8.266732   8.031469   7.023324   5.847530   7.381627
    13  C    8.104261   7.682603   6.502453   5.261994   6.714819
    14  N    6.850302   6.356574   5.160542   3.912716   5.422967
    15  C    9.117496   9.149714   7.885547   7.598200   6.888066
    16  C    9.711729   9.500759   8.120038   7.688299   7.119544
    17  C    8.932514   8.544744   7.096851   6.511136   6.212556
    18  C    7.714701   7.324670   5.877376   5.220919   5.126675
    19  N    9.594282   8.996671   7.504646   6.796307   6.692072
    20  C    8.929107   8.188083   6.686154   5.831780   6.055381
    21  N    7.727724   7.082064   5.587462   4.714440   5.027188
    22  Zn   6.463398   5.685746   4.263153   3.091712   4.199768
    23  H    1.094990   2.182392   3.478617   4.552983   4.229059
    24  H    1.096269   2.202080   2.812601   3.549512   3.585720
    25  H    1.097508   2.211734   2.845074   4.045299   3.037076
    26  H    2.179783   1.095287   2.119787   2.785367   3.421037
    27  H    2.183168   1.098640   2.143916   3.371737   2.831723
    28  H    4.055406   3.064658   2.217461   1.078362   3.263525
    29  H    3.277016   2.843123   2.152473   3.189514   1.014564
    30  H    5.261110   4.670354   3.294931   3.261371   2.163341
    31  H    5.935709   6.433995   6.010547   5.486146   6.534306
    32  H    7.473765   8.016204   7.691651   7.109598   8.288406
    33  H    7.563589   8.001876   7.379024   6.707839   7.716025
    34  H    7.060831   7.134872   6.720638   5.842965   7.550395
    35  H    8.465076   8.564034   7.959299   6.993970   8.588374
    36  H    5.078636   4.807291   3.969571   2.942308   4.632896
    37  H    9.194389   9.011737   8.028010   6.860258   8.375859
    38  H    8.984559   8.489831   7.225055   5.973506   7.309844
    39  H    8.972980   9.070464   7.825002   7.433988   6.980015
    40  H    8.239132   8.308201   7.100184   6.967407   6.028142
    41  H    9.923844  10.045223   8.832316   8.620549   7.789256
    42  H   10.057026   9.801551   8.438000   8.119947   7.322081
    43  H   10.660846  10.449294   9.050629   8.520692   8.115643
    44  H    7.010700   6.803689   5.433034   4.873845   4.716749
    45  H   10.542721   9.916664   8.426895   7.739281   7.573850
    46  H    9.442242   8.556593   7.072849   6.144891   6.548105
    47  O    7.514801   6.404738   5.125460   3.888997   5.305789
    48  H    7.589109   6.347821   5.116089   4.022274   5.257849
    49  H    8.120978   7.021219   5.828632   4.527805   6.148847
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349360   0.000000
     8  C    7.174302   6.440366   0.000000
     9  C    7.155903   6.184336   1.552579   0.000000
    10  C    6.094697   5.050662   2.546540   1.505916   0.000000
    11  C    4.772800   3.679691   3.357604   2.639288   1.385564
    12  N    6.563125   5.518104   3.564893   2.563046   1.401965
    13  C    5.732875   4.688012   4.584838   3.702181   2.261824
    14  N    4.506394   3.394037   4.522158   3.768885   2.285803
    15  C    5.917334   6.392474   8.270299   8.696951   7.704428
    16  C    5.974683   6.352093   8.951713   9.128072   7.954745
    17  C    4.947597   5.135066   8.278973   8.253328   6.958987
    18  C    3.847956   3.881918   7.105328   7.052682   5.753551
    19  N    5.360454   5.397000   9.048151   8.799717   7.396679
    20  C    4.696691   4.476940   8.501055   8.078294   6.614367
    21  N    3.670614   3.361911   7.282222   6.940564   5.511955
    22  Zn   3.043571   2.038407   6.213451   5.663139   4.247633
    23  H    5.441530   5.632592   7.632645   8.029548   7.925459
    24  H    4.508622   4.519459   5.943439   6.383078   6.257116
    25  H    4.239146   4.752983   7.373250   7.885583   7.580946
    26  H    4.370519   4.121783   7.318064   7.231410   6.828861
    27  H    4.079024   4.357097   8.505216   8.567869   8.038770
    28  H    3.237968   2.186689   5.965515   5.488347   4.651431
    29  H    2.118706   3.189509   8.142535   8.374485   7.577784
    30  H    1.078327   2.168175   7.713786   7.752271   6.622620
    31  H    6.387407   5.754040   1.096571   2.201157   2.824812
    32  H    8.123573   7.409842   1.095157   2.182624   3.483163
    33  H    7.315121   6.671430   1.096360   2.204349   2.829874
    34  H    7.301153   6.273484   2.176425   1.096531   2.133899
    35  H    8.122633   7.120047   2.180917   1.097844   2.141063
    36  H    4.250173   3.198539   3.535253   3.064777   2.218294
    37  H    7.542383   6.519684   3.835221   2.847931   2.150423
    38  H    6.202903   5.224290   5.541224   4.675459   3.294952
    39  H    6.007667   6.297859   7.367116   7.822426   6.900331
    40  H    5.172860   5.818968   8.145354   8.633214   7.666846
    41  H    6.891266   7.439024   9.032551   9.557403   8.640147
    42  H    6.228567   6.768884   9.909992  10.093834   8.898110
    43  H    6.930579   7.181553   9.291643   9.421306   8.257991
    44  H    3.575949   3.664260   6.315099   6.443983   5.270938
    45  H    6.258959   6.339314   9.994579   9.726690   8.318520
    46  H    5.222183   4.872811   9.111644   8.530374   7.032898
    47  O    4.327536   3.257236   7.620701   6.737407   5.341633
    48  H    4.369883   3.458053   8.442335   7.593534   6.233254
    49  H    5.221198   4.064263   7.656684   6.608471   5.246387
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.205990   0.000000
    13  C    2.212212   1.364388   0.000000
    14  N    1.409864   2.215199   1.349569   0.000000
    15  C    7.172248   7.404092   6.697163   6.524028   0.000000
    16  C    7.348879   7.471113   6.549371   6.439132   1.543699
    17  C    6.235637   6.470816   5.403833   5.201868   2.539387
    18  C    4.929762   5.429485   4.380053   3.973275   3.051629
    19  N    6.632431   6.777121   5.556100   5.411774   3.875039
    20  C    5.751355   6.043388   4.732197   4.463586   4.774928
    21  N    4.568824   5.130370   3.886219   3.392434   4.431257
    22  Zn   3.057714   4.214787   3.077893   2.040958   5.973321
    23  H    6.987946   9.129437   9.043628   7.802298  10.165271
    24  H    5.367828   7.457816   7.432707   6.248298   8.829772
    25  H    6.556537   8.645332   8.417308   7.179554   8.580092
    26  H    5.714647   7.908159   7.639525   6.338149   9.882967
    27  H    6.822152   9.015446   8.578695   7.235983   9.653920
    28  H    3.374901   5.472155   5.003505   3.699121   8.327369
    29  H    6.307644   8.282806   7.631497   6.365185   7.054048
    30  H    5.362347   6.921715   5.993994   4.899854   5.121126
    31  H    3.172970   4.011342   4.783892   4.414752   7.939233
    32  H    4.355598   4.474627   5.589619   5.567221   9.213548
    33  H    3.681798   3.487634   4.475435   4.600045   7.592045
    34  H    2.930425   3.317298   4.327183   4.187295   9.509195
    35  H    3.471625   2.669392   3.989884   4.383061   9.235426
    36  H    1.077366   3.261761   3.236460   2.183768   7.432217
    37  H    3.187876   1.014770   2.120091   3.189604   7.871904
    38  H    3.262696   2.162037   1.078269   2.171160   6.586800
    39  H    6.517221   6.575812   6.002238   5.950040   1.096898
    40  H    6.997170   7.552439   6.843453   6.456733   1.097102
    41  H    8.178281   8.326171   7.684458   7.571308   1.094383
    42  H    8.196289   8.457651   7.476127   7.269105   2.172668
    43  H    7.798355   7.612326   6.727332   6.831310   2.172994
    44  H    4.473014   5.143463   4.294825   3.787947   2.913852
    45  H    7.596315   7.617073   6.392330   6.340336   4.338859
    46  H    6.164308   6.407951   5.050834   4.819288   5.828417
    47  O    4.265022   5.187960   4.035463   3.272917   7.752286
    48  H    5.092684   6.150224   5.006225   4.184013   8.201530
    49  H    4.344953   4.993481   3.921794   3.384391   8.420981
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505009   0.000000
    18  C    2.638634   1.384945   0.000000
    19  N    2.563886   1.404193   2.207228   0.000000
    20  C    3.702650   2.262945   2.212602   1.364824   0.000000
    21  N    3.769533   2.286636   1.411554   2.215565   1.348252
    22  Zn   5.637989   4.230328   3.019788   4.231780   3.112781
    23  H   10.789990  10.025443   8.809577  10.680231   9.997950
    24  H    9.488135   8.712431   7.440818   9.432391   8.766091
    25  H    9.250859   8.604273   7.476159   9.353506   8.825437
    26  H   10.179183   9.131198   7.858834   9.499933   8.578522
    27  H    9.949381   9.016061   7.878803   9.407513   8.622366
    28  H    8.380389   7.136650   5.815322   7.337558   6.265849
    29  H    7.370284   6.620471   5.657668   7.169264   6.673438
    30  H    5.099129   4.159521   3.249502   4.613769   4.155628
    31  H    8.676299   7.995674   6.762385   8.815629   8.260427
    32  H    9.963038   9.341491   8.180806  10.133450   9.595825
    33  H    8.325780   7.783031   6.717703   8.625494   8.220678
    34  H    9.916229   8.962726   7.698818   9.449801   8.622820
    35  H    9.624346   8.784364   7.668313   9.282027   8.591165
    36  H    7.695151   6.593282   5.225927   7.043675   6.145961
    37  H    7.939533   7.033951   6.113533   7.326395   6.680342
    38  H    6.232396   5.082382   4.278042   5.050279   4.276438
    39  H    2.197316   2.825645   3.020412   4.172417   4.901121
    40  H    2.197332   2.826564   3.023528   4.171175   4.900774
    41  H    2.173807   3.475706   4.132878   4.712863   5.738283
    42  H    1.099713   2.137393   3.327905   2.854504   4.075475
    43  H    1.099506   2.137503   3.327009   2.857150   4.077263
    44  H    3.063889   2.217505   1.077888   3.263358   3.237369
    45  H    2.851907   2.154502   3.189855   1.014936   2.119504
    46  H    4.676420   3.296389   3.263144   2.162353   1.078383
    47  O    7.136465   5.638566   4.702602   5.145465   3.792048
    48  H    7.524903   6.035960   5.183990   5.449557   4.112991
    49  H    7.787200   6.291571   5.382339   5.744767   4.392433
                   21         22         23         24         25
    21  N    0.000000
    22  Zn   2.039771   0.000000
    23  H    8.804494   7.481811   0.000000
    24  H    7.496059   6.168729   1.772916   0.000000
    25  H    7.650485   6.647579   1.767553   1.777379   0.000000
    26  H    7.476023   5.857851   2.499562   2.544029   3.103279
    27  H    7.613878   6.339021   2.504400   3.099867   2.553944
    28  H    5.171330   3.285671   4.850887   3.836048   4.688385
    29  H    5.713369   5.116711   4.172644   3.823581   2.786266
    30  H    3.271356   3.296433   6.307125   5.388442   4.936648
    31  H    6.974106   5.844133   6.580166   4.879889   6.289814
    32  H    8.376377   7.271695   7.987912   6.387859   7.889635
    33  H    7.050228   6.275476   8.274711   6.539728   7.807480
    34  H    7.467884   5.958170   7.615221   6.084282   7.705416
    35  H    7.544598   6.381342   9.107519   7.471599   8.979512
    36  H    4.894756   3.218443   5.925879   4.335794   5.579114
    37  H    5.875851   5.140933  10.035228   8.346565   9.569732
    38  H    3.707540   3.361878   9.954302   8.369048   9.243614
    39  H    4.388397   5.736881  10.017448   8.559473   8.518573
    40  H    4.390232   5.743395   9.271413   8.025711   7.637456
    41  H    5.495636   7.067698  10.944980   9.646170   9.316096
    42  H    4.322729   6.230509  11.120321   9.944369   9.525446
    43  H    4.322752   6.226717  11.743594  10.376501  10.238298
    44  H    2.186404   3.151466   8.100173   6.661017   6.743742
    45  H    3.189368   5.166255  11.624623  10.413804  10.275066
    46  H    2.169478   3.424445  10.482574   9.319874   9.417546
    47  O    3.377458   2.076201   8.418369   7.353000   7.867250
    48  H    3.854001   2.746234   8.454688   7.565395   7.928117
    49  H    4.058172   2.749847   8.982592   7.888596   8.559058
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.756835   0.000000
    28  H    2.808784   3.867514   0.000000
    29  H    3.859833   2.836221   4.220329   0.000000
    30  H    5.411747   4.952249   4.249925   2.559104   0.000000
    31  H    6.401919   7.518500   5.285839   7.181241   6.974222
    32  H    7.860338   9.108982   6.765304   8.942361   8.699183
    33  H    8.022245   9.071221   6.536529   8.376244   7.712549
    34  H    6.740982   8.214347   5.200468   8.386556   8.018785
    35  H    8.281147   9.644227   6.456138   9.425472   8.668761
    36  H    4.677255   5.827558   2.560869   5.543164   4.996231
    37  H    8.869728  10.008201   6.464338   9.263836   7.855090
    38  H    8.485637   9.327468   5.778484   8.207453   6.315789
    39  H    9.729093   9.684983   8.064237   7.250212   5.363757
    40  H    9.105018   8.759908   7.781087   6.100890   4.361221
    41  H   10.819101  10.521005   9.371425   7.864603   6.065906
    42  H   10.540521  10.138947   8.887402   7.460613   5.248951
    43  H   11.079302  10.939888   9.135378   8.416285   6.098725
    44  H    7.370583   7.433198   5.496644   5.225120   3.106121
    45  H   10.429312  10.277146   8.278927   8.001998   5.462708
    46  H    8.858346   8.942734   6.473954   7.206581   4.780791
    47  O    6.334202   6.900329   3.736243   6.234005   4.659671
    48  H    6.288748   6.697009   3.948849   6.125549   4.688210
    49  H    6.824358   7.564109   4.167989   7.104170   5.596645
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.772042   0.000000
    33  H    1.777655   1.772579   0.000000
    34  H    2.537073   2.497415   3.096229   0.000000
    35  H    3.097610   2.499577   2.549959   1.755957   0.000000
    36  H    3.040364   4.450759   4.037159   3.078113   4.058304
    37  H    4.501102   4.602466   3.628490   3.675152   2.547283
    38  H    5.790224   6.531749   5.311599   5.335025   4.819933
    39  H    7.122163   8.291663   6.626461   8.689357   8.303452
    40  H    7.676604   9.081666   7.568037   9.360433   9.283452
    41  H    8.721291   9.924008   8.289239  10.402727  10.058668
    42  H    9.567895  10.923827   9.321328  10.838663  10.633948
    43  H    9.137172  10.287349   8.586787  10.274748   9.803799
    44  H    5.902233   7.366404   5.918562   7.101649   7.124093
    45  H    9.795127  11.075764   9.536095  10.394276  10.160589
    46  H    8.906000  10.200008   8.902468   9.002376   9.003649
    47  O    7.344385   8.614171   7.830034   6.822104   7.337726
    48  H    8.092853   9.423702   8.687279   7.611070   8.234510
    49  H    7.497492   8.610465   7.901653   6.652184   7.099031
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.218619   0.000000
    38  H    4.249725   2.557599   0.000000
    39  H    6.860168   6.978787   5.937280   0.000000
    40  H    7.099445   8.129660   6.870892   1.784095   0.000000
    41  H    8.437989   8.728486   7.548210   1.767661   1.767276
    42  H    8.463148   8.966513   7.151534   3.094212   2.535617
    43  H    8.268459   7.954290   6.274399   2.537303   3.094410
    44  H    4.679688   5.857895   4.425961   2.679353   2.698821
    45  H    8.035914   8.100987   5.782318   4.744917   4.742010
    46  H    6.572159   7.024400   4.508299   5.960622   5.958801
    47  O    4.421570   6.019425   4.091319   7.601257   7.574852
    48  H    5.109792   6.992248   5.047022   8.163222   7.953704
    49  H    4.626437   5.739305   3.925595   8.187810   8.321615
                   41         42         43         44         45
    41  H    0.000000
    42  H    2.491324   0.000000
    43  H    2.491057   1.760633   0.000000
    44  H    3.995370   3.816795   3.805247   0.000000
    45  H    5.010644   2.897311   2.902065   4.221131   0.000000
    46  H    6.765279   4.954825   4.958202   4.250703   2.556108
    47  O    8.834597   7.600003   7.627931   5.096695   5.867048
    48  H    9.270518   7.863485   8.074454   5.629695   6.098917
    49  H    9.499763   8.312125   8.181895   5.770072   6.418679
                   46         47         48         49
    46  H    0.000000
    47  O    3.464752   0.000000
    48  H    3.665595   0.977585   0.000000
    49  H    3.966171   0.977594   1.610806   0.000000
 Stoichiometry    C15H26N6OZn(2+)
 Framework group  C1[X(C15H26N6OZn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.479006   -3.137637    1.746729
      2          6           0       -4.019983   -3.357540    0.279234
      3          6           0       -2.645711   -2.810756    0.015464
      4          6           0       -2.210285   -1.700138   -0.689097
      5          7           0       -1.478191   -3.367683    0.558390
      6          6           0       -0.400495   -2.616848    0.192206
      7          7           0       -0.810484   -1.581697   -0.570122
      8          6           0       -3.037926    3.676366    2.408063
      9          6           0       -2.965682    4.026182    0.897132
     10          6           0       -1.853974    3.301993    0.184784
     11          6           0       -1.686133    1.967060   -0.146234
     12          7           0       -0.676204    3.925514   -0.250632
     13          6           0        0.152625    2.999817   -0.814266
     14          7           0       -0.434689    1.785564   -0.769662
     15          6           0        4.070896   -0.433344    3.394361
     16          6           0        4.865722   -0.513328    2.073429
     17          6           0        3.984755   -0.424346    0.856452
     18          6           0        2.614038   -0.283650    0.717125
     19          7           0        4.471262   -0.477810   -0.459683
     20          6           0        3.431217   -0.372295   -1.337131
     21          7           0        2.275810   -0.251144   -0.652923
     22         30           0        0.337269   -0.041218   -1.251801
     23          1           0       -5.491654   -3.531894    1.881301
     24          1           0       -4.493265   -2.071903    2.003269
     25          1           0       -3.826863   -3.654353    2.462437
     26          1           0       -4.723151   -2.866996   -0.402363
     27          1           0       -4.051588   -4.429187    0.039265
     28          1           0       -2.801512   -1.012432   -1.272515
     29          1           0       -1.442911   -4.205411    1.129623
     30          1           0        0.617002   -2.835554    0.474440
     31          1           0       -3.216244    2.605003    2.559228
     32          1           0       -3.861866    4.224284    2.877399
     33          1           0       -2.111652    3.948161    2.927821
     34          1           0       -3.921239    3.775231    0.421404
     35          1           0       -2.836713    5.109753    0.776710
     36          1           0       -2.364513    1.148817    0.029823
     37          1           0       -0.477177    4.916752   -0.163500
     38          1           0        1.124758    3.226989   -1.221715
     39          1           0        3.530227    0.517051    3.481608
     40          1           0        3.352913   -1.258211    3.482268
     41          1           0        4.756661   -0.502031    4.244469
     42          1           0        5.431906   -1.455637    2.044156
     43          1           0        5.609358    0.296030    2.044157
     44          1           0        1.874785   -0.185338    1.495381
     45          1           0        5.447490   -0.580261   -0.717707
     46          1           0        3.541190   -0.388831   -2.409764
     47          8           0        0.205865   -0.162788   -3.320270
     48          1           0        0.214410   -1.002031   -3.821538
     49          1           0        0.001792    0.592417   -3.906537
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1960761      0.1531888      0.1177520
 Standard basis: LANL2DZ (5D, 7F)
 There are   270 symmetry adapted cartesian basis functions of A   symmetry.
 There are   268 symmetry adapted basis functions of A   symmetry.
   268 basis functions,   693 primitive gaussians,   270 cartesian basis functions
    88 alpha electrons       88 beta electrons
       nuclear repulsion energy      2014.1782206848 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12818 LenP2D=   49825.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   268 RedAO= T EigKep=  1.61D-03  NBF=   268
 NBsUse=   268 1.00D-06 EigRej= -1.00D+00 NBFU=   268
 Initial guess from the checkpoint file:  "crystal_high_re_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999998    0.001833   -0.000112    0.001186 Ang=   0.25 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1056.09067159     A.U. after   10 cycles
            NFock= 10  Conv=0.36D-08     -V/T= 1.9603
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12818 LenP2D=   49825.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000064688   -0.000131366    0.000039816
      3        6          -0.000358561    0.000437601   -0.000096482
      4        6           0.000050000   -0.000177791    0.000037129
      5        7           0.000347977   -0.000199862   -0.000099678
      6        6          -0.000155137   -0.000012054    0.000221608
      7        7           0.000205654   -0.000089202    0.000040270
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000029185   -0.000084252   -0.000031139
     10        6           0.000132937    0.000214457    0.000146961
     11        6          -0.000081147    0.000036407   -0.000496302
     12        7          -0.000038081   -0.000111357   -0.000203248
     13        6          -0.000150631    0.000253809   -0.000219633
     14        7           0.000008633   -0.000415905    0.001105621
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000003059   -0.000038255    0.000007516
     17        6          -0.000079273   -0.000188641    0.000127527
     18        6           0.000118949    0.000411962   -0.000119233
     19        7          -0.000041104   -0.000080854   -0.000083672
     20        6           0.000041799   -0.000269996   -0.000062772
     21        7          -0.000016089    0.000077853    0.000503222
     22       30           0.000163672    0.000440602    0.000005408
     23        1           0.000002222   -0.000014021    0.000007528
     24        1           0.000001226   -0.000039122   -0.000028094
     25        1           0.000009989   -0.000018337    0.000020218
     26        1          -0.000037001   -0.000018481    0.000013664
     27        1           0.000036819    0.000021658   -0.000001551
     28        1           0.000018025    0.000022545    0.000007614
     29        1          -0.000057271    0.000019717    0.000027745
     30        1          -0.000000515    0.000022667   -0.000058206
     31        1          -0.000006544    0.000034929   -0.000011851
     32        1          -0.000003480    0.000024894    0.000008488
     33        1           0.000021448    0.000006984    0.000011787
     34        1           0.000009300   -0.000029188   -0.000010798
     35        1          -0.000040261   -0.000009250    0.000002137
     36        1           0.000073336    0.000018303    0.000146247
     37        1          -0.000009226    0.000011533   -0.000000057
     38        1           0.000095026   -0.000055355    0.000121268
     39        1           0.000001826    0.000014337    0.000016475
     40        1          -0.000016581    0.000007169   -0.000006262
     41        1          -0.000002474    0.000024323   -0.000010209
     42        1           0.000043102    0.000044025   -0.000055856
     43        1          -0.000035526    0.000068916    0.000032558
     44        1          -0.000008874   -0.000047090   -0.000011207
     45        1           0.000002361   -0.000005452    0.000012083
     46        1          -0.000028567    0.000061628   -0.000001918
     47        8          -0.000065796   -0.000104536   -0.001358568
     48        1          -0.000259764   -0.000047415    0.000129766
     49        1           0.000080356   -0.000042998    0.000156741
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001358568 RMS     0.000193950

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001114174 RMS     0.000096003
 Search for a local minimum.
 Step number  18 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   16   17   18
 DE= -7.71D-05 DEPred=-3.83D-05 R= 2.01D+00
 TightC=F SS=  1.41D+00  RLast= 1.50D-01 DXNew= 3.0333D+00 4.4857D-01
 Trust test= 2.01D+00 RLast= 1.50D-01 DXMaxT set to 1.80D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00090   0.00157   0.00230   0.00231   0.00231
     Eigenvalues ---    0.00430   0.00661   0.00886   0.00953   0.01028
     Eigenvalues ---    0.01399   0.01402   0.01468   0.01558   0.01689
     Eigenvalues ---    0.01849   0.01857   0.01871   0.01887   0.01965
     Eigenvalues ---    0.01997   0.02069   0.02119   0.02220   0.02279
     Eigenvalues ---    0.02292   0.02503   0.02823   0.03112   0.03975
     Eigenvalues ---    0.04039   0.04180   0.04435   0.04705   0.05273
     Eigenvalues ---    0.05309   0.05312   0.05351   0.05367   0.05377
     Eigenvalues ---    0.05550   0.05558   0.05572   0.06763   0.06895
     Eigenvalues ---    0.07913   0.09343   0.09422   0.09442   0.09451
     Eigenvalues ---    0.11148   0.11542   0.11931   0.12847   0.12866
     Eigenvalues ---    0.12898   0.13577   0.15779   0.15987   0.15994
     Eigenvalues ---    0.15998   0.15998   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16001   0.16003
     Eigenvalues ---    0.16006   0.16011   0.16024   0.16035   0.16100
     Eigenvalues ---    0.16352   0.16975   0.18660   0.20312   0.22085
     Eigenvalues ---    0.22368   0.22767   0.22787   0.23359   0.23570
     Eigenvalues ---    0.23967   0.24162   0.24519   0.24813   0.24985
     Eigenvalues ---    0.25595   0.27397   0.27449   0.28040   0.31835
     Eigenvalues ---    0.31968   0.32255   0.33710   0.33722   0.33769
     Eigenvalues ---    0.33787   0.33843   0.33905   0.34021   0.34023
     Eigenvalues ---    0.34091   0.34106   0.34148   0.34207   0.34240
     Eigenvalues ---    0.34262   0.34406   0.35740   0.36105   0.36196
     Eigenvalues ---    0.36327   0.36344   0.36389   0.39248   0.39575
     Eigenvalues ---    0.40397   0.42740   0.42876   0.43039   0.45325
     Eigenvalues ---    0.45418   0.45532   0.45555   0.45578   0.46080
     Eigenvalues ---    0.48782   0.49471   0.49698   0.50124   0.53353
     Eigenvalues ---    0.54351   0.54945   0.553731000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    18   17   16   15   14
 RFO step:  Lambda=-9.97758153D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.75685   -0.59669   -0.55079    0.38993    0.00069
 Iteration  1 RMS(Cart)=  0.01955709 RMS(Int)=  0.00019118
 Iteration  2 RMS(Cart)=  0.00026253 RMS(Int)=  0.00004440
 Iteration  3 RMS(Cart)=  0.00000023 RMS(Int)=  0.00004440
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39531   0.00004   0.00000   0.00000   0.00000  -6.39531
    Y1       -5.00424  -0.00007   0.00000   0.00000   0.00000  -5.00424
    Z1        5.81252  -0.00001   0.00000   0.00000   0.00000   5.81252
    X8       -3.86639  -0.00003   0.00000   0.00000   0.00000  -3.86639
    Y8        7.95286   0.00006   0.00000   0.00000   0.00000   7.95286
    Z8        5.10348  -0.00003   0.00000   0.00000   0.00000   5.10348
   X15        9.87690   0.00000   0.00000   0.00000   0.00000   9.87690
   Y15        0.52829   0.00006   0.00000   0.00000   0.00000   0.52829
   Z15        4.60239   0.00002   0.00000   0.00000   0.00000   4.60239
    R1        2.93523   0.00002   0.00023  -0.00009   0.00014   2.93536
    R2        2.06923   0.00001   0.00013  -0.00002   0.00011   2.06934
    R3        2.07165  -0.00004  -0.00022  -0.00004  -0.00025   2.07140
    R4        2.07399   0.00003   0.00004   0.00008   0.00010   2.07409
    R5        2.83910   0.00004  -0.00021   0.00011  -0.00010   2.83900
    R6        2.06979   0.00002  -0.00011   0.00004  -0.00007   2.06972
    R7        2.07613  -0.00002   0.00019  -0.00006   0.00013   2.07626
    R8        2.61812  -0.00009  -0.00069   0.00008  -0.00058   2.61754
    R9        2.65104   0.00025   0.00088   0.00025   0.00111   2.65215
   R10        2.66420   0.00006   0.00054   0.00018   0.00073   2.66493
   R11        2.03781   0.00000   0.00005  -0.00002   0.00003   2.03784
   R12        2.57674  -0.00010  -0.00050  -0.00015  -0.00067   2.57607
   R13        1.91725  -0.00001  -0.00004  -0.00001  -0.00005   1.91720
   R14        2.54992   0.00001   0.00007  -0.00006   0.00001   2.54993
   R15        2.03774  -0.00001   0.00007  -0.00004   0.00003   2.03778
   R16        3.85203   0.00012  -0.00147   0.00117  -0.00029   3.85174
   R17        2.93395   0.00004   0.00068  -0.00018   0.00047   2.93442
   R18        2.07222  -0.00004  -0.00031   0.00001  -0.00025   2.07197
   R19        2.06955   0.00002   0.00006   0.00007   0.00007   2.06961
   R20        2.07182   0.00002   0.00015  -0.00004   0.00015   2.07197
   R21        2.84577  -0.00005  -0.00014  -0.00007  -0.00014   2.84563
   R22        2.07214   0.00000  -0.00011   0.00009  -0.00002   2.07212
   R23        2.07462  -0.00001  -0.00013   0.00002  -0.00011   2.07452
   R24        2.61834   0.00005  -0.00094   0.00060  -0.00028   2.61806
   R25        2.64933  -0.00002   0.00132  -0.00049   0.00081   2.65014
   R26        2.66426  -0.00019  -0.00059  -0.00052  -0.00103   2.66322
   R27        2.03593   0.00000   0.00031  -0.00002   0.00030   2.03622
   R28        2.57832  -0.00010  -0.00040  -0.00015  -0.00056   2.57776
   R29        1.91764   0.00001   0.00000   0.00006   0.00006   1.91769
   R30        2.55032   0.00017   0.00054   0.00019   0.00075   2.55107
   R31        2.03763  -0.00001   0.00013  -0.00009   0.00004   2.03767
   R32        3.85685  -0.00002  -0.00707   0.00038  -0.00662   3.85023
   R33        2.91717  -0.00002  -0.00042   0.00005  -0.00041   2.91676
   R34        2.07284   0.00001   0.00009  -0.00001   0.00013   2.07296
   R35        2.07322   0.00000  -0.00001  -0.00001  -0.00003   2.07319
   R36        2.06808  -0.00001   0.00003   0.00002   0.00002   2.06810
   R37        2.84405  -0.00003   0.00003  -0.00013  -0.00007   2.84399
   R38        2.07816  -0.00001  -0.00001   0.00000  -0.00001   2.07814
   R39        2.07777   0.00002   0.00013   0.00001   0.00014   2.07791
   R40        2.61717  -0.00005  -0.00004  -0.00014  -0.00011   2.61706
   R41        2.65354   0.00007   0.00007   0.00014   0.00019   2.65373
   R42        2.66745  -0.00006   0.00030  -0.00028   0.00008   2.66753
   R43        2.03691  -0.00001   0.00014  -0.00005   0.00009   2.03701
   R44        2.57914  -0.00005  -0.00051   0.00007  -0.00048   2.57866
   R45        1.91795   0.00000   0.00002  -0.00001   0.00001   1.91796
   R46        2.54783   0.00005   0.00050  -0.00002   0.00048   2.54831
   R47        2.03785   0.00000   0.00005  -0.00001   0.00004   2.03789
   R48        3.85461   0.00001   0.00121  -0.00005   0.00121   3.85582
   R49        3.92345   0.00111  -0.00392   0.00495   0.00103   3.92448
   R50        1.84737   0.00001   0.00038  -0.00007   0.00031   1.84768
   R51        1.84738  -0.00016   0.00017  -0.00025  -0.00009   1.84730
    A1        1.91605   0.00001  -0.00001   0.00003   0.00002   1.91607
    A2        1.94182  -0.00003   0.00006  -0.00014  -0.00009   1.94173
    A3        1.95396   0.00001  -0.00008   0.00029   0.00022   1.95419
    A4        1.88519   0.00001  -0.00017   0.00008  -0.00010   1.88509
    A5        1.87534  -0.00001  -0.00026  -0.00022  -0.00046   1.87488
    A6        1.88896   0.00001   0.00045  -0.00006   0.00039   1.88935
    A7        1.96565   0.00005  -0.00027   0.00019  -0.00008   1.96556
    A8        1.91220  -0.00004  -0.00019  -0.00003  -0.00021   1.91199
    A9        1.91342   0.00001   0.00024  -0.00005   0.00018   1.91360
   A10        1.89125   0.00003   0.00123   0.00002   0.00125   1.89250
   A11        1.92087  -0.00005  -0.00058  -0.00022  -0.00079   1.92008
   A12        1.85717   0.00001  -0.00044   0.00009  -0.00035   1.85681
   A13        2.30301   0.00027   0.00262   0.00084   0.00349   2.30650
   A14        2.15177  -0.00021  -0.00225  -0.00070  -0.00300   2.14877
   A15        1.82709  -0.00006  -0.00021  -0.00012  -0.00032   1.82676
   A16        1.91397   0.00005   0.00007   0.00022   0.00027   1.91424
   A17        2.23197   0.00000   0.00108  -0.00005   0.00100   2.23298
   A18        2.13701  -0.00005  -0.00092  -0.00019  -0.00114   2.13587
   A19        1.91265  -0.00001   0.00025  -0.00016   0.00010   1.91274
   A20        2.18296  -0.00005  -0.00028  -0.00020  -0.00048   2.18248
   A21        2.18755   0.00006   0.00002   0.00036   0.00038   2.18793
   A22        1.91134   0.00004  -0.00020   0.00042   0.00023   1.91158
   A23        2.16978   0.00004   0.00086   0.00002   0.00087   2.17065
   A24        2.20205  -0.00008  -0.00066  -0.00045  -0.00112   2.20093
   A25        1.85970  -0.00002   0.00008  -0.00036  -0.00028   1.85942
   A26        2.20722  -0.00004  -0.00254  -0.00002  -0.00250   2.20473
   A27        2.21130   0.00006   0.00198   0.00018   0.00208   2.21338
   A28        1.94105   0.00000  -0.00065   0.00029  -0.00037   1.94068
   A29        1.91701  -0.00001   0.00039  -0.00027   0.00016   1.91718
   A30        1.94571   0.00001  -0.00013   0.00000  -0.00013   1.94557
   A31        1.88324   0.00001   0.00023  -0.00017   0.00007   1.88331
   A32        1.89045   0.00000   0.00041  -0.00005   0.00030   1.89075
   A33        1.88434  -0.00001  -0.00022   0.00019  -0.00001   1.88433
   A34        1.96746  -0.00002  -0.00081   0.00016  -0.00047   1.96699
   A35        1.90720   0.00003  -0.00056   0.00035  -0.00026   1.90694
   A36        1.91197  -0.00001   0.00058  -0.00020   0.00031   1.91229
   A37        1.90502  -0.00002   0.00035  -0.00004   0.00026   1.90528
   A38        1.91350   0.00003   0.00034  -0.00006   0.00024   1.91374
   A39        1.85528  -0.00001   0.00016  -0.00023  -0.00006   1.85523
   A40        2.29931  -0.00016   0.00005  -0.00021  -0.00009   2.29922
   A41        2.15701   0.00017   0.00076  -0.00009   0.00061   2.15762
   A42        1.82609  -0.00001  -0.00074   0.00036  -0.00040   1.82569
   A43        1.91473   0.00006   0.00056  -0.00005   0.00053   1.91526
   A44        2.23498  -0.00007  -0.00083   0.00002  -0.00086   2.23412
   A45        2.13341   0.00001   0.00021   0.00001   0.00017   2.13359
   A46        1.91440  -0.00003   0.00066  -0.00061   0.00007   1.91446
   A47        2.18039   0.00001  -0.00046   0.00020  -0.00027   2.18012
   A48        2.18838   0.00002  -0.00020   0.00042   0.00021   2.18859
   A49        1.90967   0.00004  -0.00093   0.00072  -0.00016   1.90951
   A50        2.16619   0.00002   0.00171  -0.00035   0.00134   2.16753
   A51        2.20731  -0.00006  -0.00078  -0.00037  -0.00118   2.20613
   A52        1.85988  -0.00007   0.00047  -0.00043  -0.00003   1.85985
   A53        2.15966   0.00025   0.00067   0.00132   0.00197   2.16163
   A54        2.25610  -0.00017   0.00068  -0.00021   0.00028   2.25638
   A55        1.94630   0.00001   0.00014   0.00008   0.00020   1.94651
   A56        1.94611   0.00000   0.00021   0.00003   0.00025   1.94636
   A57        1.91644  -0.00001   0.00000  -0.00002   0.00001   1.91645
   A58        1.89916  -0.00001  -0.00008  -0.00006  -0.00018   1.89898
   A59        1.87702  -0.00002  -0.00049  -0.00015  -0.00065   1.87637
   A60        1.87617   0.00001   0.00020   0.00012   0.00034   1.87651
   A61        1.96869  -0.00003   0.00027  -0.00035   0.00002   1.96871
   A62        1.90950   0.00003   0.00053   0.00028   0.00075   1.91025
   A63        1.91015  -0.00001  -0.00029  -0.00007  -0.00037   1.90978
   A64        1.90764   0.00001  -0.00019   0.00025   0.00003   1.90767
   A65        1.90800   0.00000  -0.00037  -0.00009  -0.00048   1.90752
   A66        1.85650   0.00000   0.00003   0.00001   0.00005   1.85655
   A67        2.30056   0.00001   0.00061  -0.00024   0.00049   2.30105
   A68        2.15658  -0.00001  -0.00054   0.00018  -0.00046   2.15612
   A69        1.82604   0.00001  -0.00007   0.00006  -0.00003   1.82602
   A70        1.91467   0.00000   0.00011   0.00000   0.00008   1.91475
   A71        2.23371   0.00001  -0.00021   0.00016  -0.00004   2.23367
   A72        2.13454  -0.00001   0.00005  -0.00009  -0.00002   2.13452
   A73        1.91306  -0.00001   0.00019  -0.00013   0.00007   1.91313
   A74        2.18387   0.00000  -0.00028   0.00002  -0.00026   2.18360
   A75        2.18626   0.00002   0.00009   0.00011   0.00019   2.18645
   A76        1.91105  -0.00002   0.00010  -0.00006   0.00008   1.91113
   A77        2.16588   0.00004  -0.00015   0.00042   0.00025   2.16612
   A78        2.20625  -0.00002   0.00006  -0.00036  -0.00032   2.20593
   A79        1.85995   0.00002  -0.00031   0.00013  -0.00020   1.85975
   A80        2.11187   0.00018   0.00055   0.00077   0.00149   2.11336
   A81        2.31134  -0.00021  -0.00020  -0.00090  -0.00127   2.31007
   A82        1.96541  -0.00013   0.00020   0.00033   0.00048   1.96589
   A83        1.93816  -0.00015  -0.00370  -0.00212  -0.00590   1.93226
   A84        1.82687   0.00006  -0.00510  -0.00340  -0.00844   1.81843
   A85        1.96299   0.00004  -0.00408  -0.00148  -0.00551   1.95749
   A86        1.83778   0.00012   0.00859   0.00560   0.01402   1.85180
   A87        1.92477   0.00008   0.00510   0.00144   0.00648   1.93125
   A88        2.16587  -0.00002   0.00278  -0.00382  -0.00096   2.16491
   A89        2.17177  -0.00009  -0.00097   0.00275   0.00188   2.17365
   A90        1.93640   0.00009  -0.00214   0.00056  -0.00149   1.93491
    D1        3.11930   0.00002  -0.00042   0.00001  -0.00041   3.11889
    D2        1.01306  -0.00001  -0.00167  -0.00011  -0.00180   1.01126
    D3       -1.01892   0.00000  -0.00117  -0.00017  -0.00135  -1.02027
    D4        1.03349   0.00002  -0.00023  -0.00002  -0.00024   1.03325
    D5       -1.07275  -0.00001  -0.00148  -0.00015  -0.00163  -1.07438
    D6       -3.10473   0.00000  -0.00098  -0.00020  -0.00118  -3.10591
    D7       -1.08266   0.00002  -0.00080  -0.00005  -0.00084  -1.08349
    D8        3.09429  -0.00002  -0.00205  -0.00018  -0.00222   3.09206
    D9        1.06231  -0.00001  -0.00154  -0.00024  -0.00178   1.06053
   D10       -1.87053   0.00000  -0.01131  -0.00464  -0.01597  -1.88650
   D11        1.20692   0.00004  -0.00789  -0.00401  -0.01192   1.19500
   D12        0.24768  -0.00001  -0.01088  -0.00454  -0.01543   0.23226
   D13       -2.95805   0.00004  -0.00745  -0.00392  -0.01137  -2.96942
   D14        2.27187  -0.00001  -0.01102  -0.00454  -0.01557   2.25630
   D15       -0.93386   0.00003  -0.00759  -0.00392  -0.01152  -0.94538
   D16        3.08066   0.00001   0.00173   0.00166   0.00341   3.08407
   D17       -0.08367   0.00002   0.01096   0.00042   0.01139  -0.07227
   D18       -0.00551  -0.00002  -0.00114   0.00114   0.00001  -0.00550
   D19        3.11334  -0.00001   0.00808  -0.00010   0.00799   3.12133
   D20       -3.09041  -0.00001  -0.00254  -0.00095  -0.00347  -3.09388
   D21        0.05913  -0.00004  -0.00215  -0.00169  -0.00383   0.05530
   D22        0.00189   0.00004   0.00022  -0.00043  -0.00021   0.00167
   D23       -3.13176   0.00001   0.00061  -0.00118  -0.00057  -3.13233
   D24        0.00718   0.00000   0.00165  -0.00145   0.00020   0.00738
   D25       -3.03292   0.00000   0.00645   0.00049   0.00690  -3.02601
   D26       -3.11315  -0.00001  -0.00702  -0.00029  -0.00729  -3.12043
   D27        0.12994  -0.00001  -0.00222   0.00165  -0.00058   0.12936
   D28        0.00259  -0.00004   0.00082  -0.00047   0.00035   0.00293
   D29       -3.13416  -0.00001   0.00295  -0.00041   0.00255  -3.13161
   D30        3.13621  -0.00001   0.00043   0.00028   0.00070   3.13691
   D31       -0.00054   0.00002   0.00257   0.00033   0.00290   0.00236
   D32       -0.00590   0.00003  -0.00149   0.00115  -0.00033  -0.00622
   D33        3.03390   0.00001  -0.00663  -0.00081  -0.00743   3.02647
   D34        3.13074  -0.00001  -0.00367   0.00110  -0.00257   3.12817
   D35       -0.11265  -0.00002  -0.00881  -0.00086  -0.00967  -0.12232
   D36        0.81555   0.00010   0.01119   0.00204   0.01319   0.82874
   D37        3.03475  -0.00007   0.00280  -0.00143   0.00143   3.03618
   D38       -1.17163  -0.00001   0.00404  -0.00279   0.00124  -1.17039
   D39       -2.20462   0.00012   0.01710   0.00439   0.02144  -2.18318
   D40        0.01458  -0.00006   0.00872   0.00093   0.00969   0.02426
   D41        2.09138   0.00000   0.00996  -0.00043   0.00949   2.10087
   D42       -1.05462   0.00000  -0.00077  -0.00217  -0.00291  -1.05753
   D43        1.06683  -0.00001  -0.00127  -0.00186  -0.00307   1.06376
   D44        3.09287  -0.00001  -0.00108  -0.00206  -0.00311   3.08976
   D45       -3.13815   0.00000  -0.00090  -0.00197  -0.00286  -3.14101
   D46       -1.01670  -0.00001  -0.00139  -0.00166  -0.00303  -1.01973
   D47        1.00934  -0.00001  -0.00120  -0.00186  -0.00307   1.00627
   D48        1.05718   0.00001  -0.00079  -0.00203  -0.00287   1.05431
   D49       -3.10456  -0.00001  -0.00129  -0.00172  -0.00304  -3.10760
   D50       -1.07851   0.00000  -0.00109  -0.00192  -0.00308  -1.08159
   D51        1.22054   0.00004   0.00438  -0.01144  -0.00703   1.21351
   D52       -1.87182   0.00002   0.00253  -0.01344  -0.01092  -1.88274
   D53       -0.90214   0.00003   0.00539  -0.01196  -0.00657  -0.90871
   D54        2.28868   0.00001   0.00354  -0.01397  -0.01046   2.27822
   D55       -2.92781   0.00003   0.00482  -0.01163  -0.00678  -2.93459
   D56        0.26302   0.00001   0.00296  -0.01363  -0.01067   0.25235
   D57       -3.10010   0.00004  -0.00044   0.00034  -0.00018  -3.10029
   D58        0.02977  -0.00005  -0.00921  -0.00152  -0.01073   0.01904
   D59       -0.00089   0.00006   0.00119   0.00206   0.00319   0.00229
   D60        3.12898  -0.00003  -0.00758   0.00020  -0.00736   3.12162
   D61        3.10325  -0.00006   0.00203  -0.00126   0.00084   3.10409
   D62       -0.04508   0.00000   0.00024   0.00138   0.00165  -0.04343
   D63       -0.00038  -0.00007   0.00059  -0.00279  -0.00216  -0.00254
   D64        3.13448  -0.00001  -0.00120  -0.00015  -0.00135   3.13312
   D65        0.00185  -0.00003  -0.00254  -0.00060  -0.00309  -0.00124
   D66        3.02248   0.00006   0.01128   0.00480   0.01617   3.03865
   D67       -3.12884   0.00005   0.00563   0.00112   0.00675  -3.12209
   D68       -0.10820   0.00014   0.01945   0.00653   0.02600  -0.08220
   D69        0.00157   0.00005  -0.00223   0.00255   0.00031   0.00188
   D70       -3.13546   0.00007  -0.00061   0.00281   0.00216  -3.13330
   D71       -3.13325  -0.00001  -0.00043  -0.00011  -0.00050  -3.13375
   D72        0.01291   0.00001   0.00119   0.00016   0.00135   0.01426
   D73       -0.00206  -0.00001   0.00288  -0.00119   0.00167  -0.00040
   D74       -3.01369  -0.00015  -0.01193  -0.00714  -0.01916  -3.03285
   D75        3.13483  -0.00002   0.00122  -0.00146  -0.00023   3.13460
   D76        0.12320  -0.00016  -0.01360  -0.00741  -0.02105   0.10215
   D77       -0.09883  -0.00015  -0.01403  -0.00556  -0.01960  -0.11844
   D78       -2.30477   0.00013  -0.00569  -0.00173  -0.00752  -2.31229
   D79        1.88169  -0.00007  -0.01501  -0.00622  -0.02131   1.86037
   D80        2.89282  -0.00002   0.00307   0.00116   0.00429   2.89710
   D81        0.68688   0.00027   0.01140   0.00500   0.01637   0.70325
   D82       -1.40985   0.00007   0.00209   0.00050   0.00258  -1.40727
   D83       -1.06232   0.00001  -0.00144   0.00025  -0.00119  -1.06351
   D84        3.09362  -0.00001  -0.00177  -0.00002  -0.00178   3.09184
   D85        1.06585  -0.00002  -0.00194  -0.00015  -0.00206   1.06379
   D86        1.06459   0.00001  -0.00130   0.00025  -0.00110   1.06350
   D87       -1.06265  -0.00001  -0.00163  -0.00002  -0.00169  -1.06434
   D88       -3.09042  -0.00002  -0.00180  -0.00015  -0.00196  -3.09238
   D89       -3.14104   0.00002  -0.00092   0.00040  -0.00051  -3.14155
   D90        1.01490   0.00001  -0.00124   0.00013  -0.00110   1.01380
   D91       -1.01287   0.00000  -0.00141   0.00000  -0.00138  -1.01425
   D92        0.00237   0.00006   0.01301   0.00783   0.02087   0.02325
   D93       -3.13771   0.00002   0.01131   0.00617   0.01753  -3.12018
   D94        2.13067   0.00008   0.01374   0.00812   0.02187   2.15253
   D95       -1.00942   0.00005   0.01203   0.00646   0.01852  -0.99089
   D96       -2.12701   0.00009   0.01346   0.00822   0.02168  -2.10533
   D97        1.01609   0.00005   0.01176   0.00656   0.01833   1.03443
   D98       -3.14122  -0.00001  -0.00057   0.00071   0.00018  -3.14104
   D99        0.02499  -0.00005   0.00190  -0.00256  -0.00066   0.02432
   D100      -0.00093   0.00002   0.00090   0.00214   0.00306   0.00213
   D101      -3.11791  -0.00002   0.00337  -0.00114   0.00222  -3.11569
   D102       3.14101   0.00002  -0.00097   0.00112   0.00012   3.14113
   D103       0.00042   0.00001   0.00133   0.00006   0.00138   0.00181
   D104       0.00058  -0.00001  -0.00228  -0.00016  -0.00246  -0.00188
   D105      -3.14001  -0.00002   0.00002  -0.00121  -0.00119  -3.14120
   D106       0.00095  -0.00003   0.00079  -0.00336  -0.00258  -0.00164
   D107      -3.13499  -0.00004  -0.00574  -0.00392  -0.00974   3.13846
   D108       3.11959   0.00001  -0.00152  -0.00030  -0.00180   3.11778
   D109      -0.01634   0.00000  -0.00805  -0.00087  -0.00896  -0.02530
   D110      -0.00001  -0.00001   0.00289  -0.00196   0.00094   0.00093
   D111      -3.13869  -0.00002   0.00140  -0.00079   0.00062  -3.13807
   D112       3.14058   0.00000   0.00058  -0.00091  -0.00033   3.14024
   D113       0.00190  -0.00001  -0.00091   0.00026  -0.00065   0.00125
   D114      -0.00056   0.00003  -0.00223   0.00321   0.00098   0.00042
   D115       3.13446   0.00003   0.00541   0.00388   0.00929  -3.13944
   D116       3.13803   0.00003  -0.00070   0.00200   0.00131   3.13934
   D117      -0.01013   0.00004   0.00694   0.00267   0.00962  -0.00052
   D118      -1.05860  -0.00002  -0.01161  -0.00950  -0.02112  -1.07972
   D119       1.16192  -0.00029  -0.01772  -0.01196  -0.02954   1.13238
   D120      -3.07560  -0.00006  -0.00626  -0.00494  -0.01118  -3.08677
   D121       2.09035  -0.00003  -0.02012  -0.01024  -0.03041   2.05994
   D122      -1.97232  -0.00030  -0.02624  -0.01270  -0.03883  -2.01115
   D123       0.07335  -0.00007  -0.01477  -0.00568  -0.02046   0.05288
   D124      -0.69680   0.00016   0.01501   0.03364   0.04875  -0.64805
   D125       2.28661   0.00002   0.01448   0.02929   0.04387   2.33048
   D126      -2.77239   0.00023   0.01349   0.03230   0.04581  -2.72657
   D127       0.21103   0.00008   0.01296   0.02795   0.04093   0.25196
   D128       1.38902   0.00006   0.01041   0.02992   0.04023   1.42925
   D129      -1.91075  -0.00009   0.00988   0.02557   0.03534  -1.87541
         Item               Value     Threshold  Converged?
 Maximum Force            0.001114     0.000450     NO 
 RMS     Force            0.000097     0.000300     YES
 Maximum Displacement     0.136746     0.001800     NO 
 RMS     Displacement     0.019551     0.001200     NO 
 Predicted change in Energy=-3.996128D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384250   -2.648132    3.075852
      2          6           0       -3.270098   -3.007363    1.568951
      3          6           0       -2.009942   -2.480580    0.943243
      4          6           0       -1.777825   -1.452960    0.043944
      5          7           0       -0.733324   -2.968280    1.262750
      6          6           0        0.210789   -2.257651    0.583072
      7          7           0       -0.391073   -1.315065   -0.171966
      8          6           0       -2.046003    4.208473    2.700645
      9          6           0       -2.314804    4.406906    1.184187
     10          6           0       -1.369327    3.617160    0.318201
     11          6           0       -1.242329    2.255805    0.094666
     12          7           0       -0.337578    4.196819   -0.434257
     13          6           0        0.370436    3.220731   -1.071999
     14          7           0       -0.156634    2.014905   -0.771016
     15          6           0        5.226630    0.279561    2.435481
     16          6           0        5.700872    0.054780    0.983965
     17          6           0        4.563235    0.004045    0.000018
     18          6           0        3.195048    0.144952    0.161664
     19          7           0        4.736922   -0.215184   -1.376140
     20          6           0        3.522460   -0.206269   -1.998276
     21          7           0        2.551868    0.011462   -1.087776
     22         30           0        0.522856    0.154475   -1.248840
     23          1           0       -4.327097   -3.033153    3.478256
     24          1           0       -3.369082   -1.562686    3.227816
     25          1           0       -2.570635   -3.089235    3.665852
     26          1           0       -4.126038   -2.591037    1.027092
     27          1           0       -3.324649   -4.097583    1.444031
     28          1           0       -2.504513   -0.831929   -0.455200
     29          1           0       -0.545416   -3.737124    1.897458
     30          1           0        1.271833   -2.439514    0.645839
     31          1           0       -2.164762    3.157611    2.990065
     32          1           0       -2.757726    4.801195    3.285092
     33          1           0       -1.033855    4.529247    2.974205
     34          1           0       -3.345230    4.108327    0.957408
     35          1           0       -2.240969    5.473293    0.934181
     36          1           0       -1.836745    1.457398    0.507304
     37          1           0       -0.152969    5.192753   -0.496333
     38          1           0        1.220741    3.406579   -1.708514
     39          1           0        4.693883    1.232554    2.541857
     40          1           0        4.570917   -0.531914    2.774814
     41          1           0        6.089989    0.308223    3.107408
     42          1           0        6.273063   -0.882594    0.926706
     43          1           0        6.393788    0.858901    0.697025
     44          1           0        2.651923    0.348625    1.070224
     45          1           0        5.630007   -0.360124   -1.836025
     46          1           0        3.384405   -0.355474   -3.057349
     47          8           0       -0.083184   -0.195410   -3.204132
     48          1           0       -0.201975   -1.086248   -3.589220
     49          1           0       -0.409924    0.494308   -3.814977
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553328   0.000000
     3  C    2.542601   1.502333   0.000000
     4  C    3.633388   2.639828   1.385143   0.000000
     5  N    3.227575   2.555486   1.403456   2.207412   0.000000
     6  C    4.392123   3.694673   2.260767   2.211962   1.363197
     7  N    4.613513   3.766093   2.285356   1.410218   2.215552
     8  C    6.996050   7.405904   6.916155   6.259536   7.436158
     9  C    7.382118   7.485453   6.898439   5.993874   7.543250
    10  C    7.135715   7.004399   6.163075   5.093937   6.683165
    11  C    6.125675   5.829777   4.872644   3.747568   5.377228
    12  N    8.273840   8.031983   7.020112   5.850042   7.373947
    13  C    8.108383   7.682269   6.498642   5.263434   6.706206
    14  N    6.852723   6.355492   5.155853   3.913887   5.413032
    15  C    9.117496   9.151456   7.887530   7.601544   6.888021
    16  C    9.706760   9.497223   8.117042   7.686862   7.114458
    17  C    8.925095   8.537637   7.090112   6.506446   6.203447
    18  C    7.718872   7.329097   5.881854   5.224620   5.131931
    19  N    9.575641   8.976758   7.485434   6.781641   6.668348
    20  C    8.911348   8.167625   6.665771   5.815319   6.031145
    21  N    7.723131   7.075790   5.580809   4.708670   5.019595
    22  Zn   6.467075   5.685391   4.261902   3.090028   4.199724
    23  H    1.095047   2.182511   3.478625   4.559637   4.222307
    24  H    1.096137   2.201981   2.812306   3.561064   3.575527
    25  H    1.097561   2.212000   2.845599   4.052673   3.027414
    26  H    2.179663   1.095250   2.120635   2.788530   3.421747
    27  H    2.183415   1.098709   2.143348   3.368522   2.832517
    28  H    4.067046   3.068521   2.217723   1.078378   3.263810
    29  H    3.260905   2.839782   2.152734   3.189319   1.014537
    30  H    5.256196   4.669446   3.295479   3.261285   2.163523
    31  H    5.933057   6.422479   6.000221   5.485135   6.523739
    32  H    7.478555   8.011319   7.685550   7.111940   8.279662
    33  H    7.553109   7.985988   7.363099   6.702740   7.696253
    34  H    7.080894   7.142315   6.722864   5.849708   7.549414
    35  H    8.476520   8.566420   7.957233   6.998571   8.581440
    36  H    5.084052   4.807877   3.965818   2.947602   4.623296
    37  H    9.202237   9.012425   8.025010   6.862766   8.368612
    38  H    8.986414   8.488113   7.219956   5.973075   7.299700
    39  H    8.977812   9.074604   7.828423   7.438721   6.981240
    40  H    8.237335   8.310443   7.103496   6.972267   6.029692
    41  H    9.924830  10.048443   8.835718   8.624911   7.790754
    42  H   10.049859   9.797911   8.435757   8.119199   7.317956
    43  H   10.656835  10.445044   9.046294   8.517422   8.109445
    44  H    7.031251   6.825081   5.454678   4.890975   4.743294
    45  H   10.517526   9.890077   8.401755   7.720399   7.543002
    46  H    9.417384   8.527460   7.044131   6.121365   6.515037
    47  O    7.506736   6.391074   5.112252   3.873402   5.297597
    48  H    7.549143   6.301650   5.075050   3.977143   5.231252
    49  H    8.136650   7.030574   5.835295   4.533682   6.154463
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349366   0.000000
     8  C    7.168541   6.442062   0.000000
     9  C    7.152362   6.187152   1.552828   0.000000
    10  C    6.089362   5.052137   2.546288   1.505841   0.000000
    11  C    4.766695   3.680604   3.354091   2.639032   1.385418
    12  N    6.557122   5.518381   3.570219   2.563771   1.402393
    13  C    5.725156   4.686512   4.587772   3.702417   2.261987
    14  N    4.497032   3.391537   4.520385   3.768578   2.285659
    15  C    5.918406   6.395327   8.270299   8.687574   7.689545
    16  C    5.970684   6.350154   8.956240   9.123166   7.944905
    17  C    4.939535   5.129795   8.285688   8.251960   6.953498
    18  C    3.854333   3.886287   7.101215   7.040474   5.737095
    19  N    5.338170   5.381087   9.066255   8.811686   7.405668
    20  C    4.673189   4.458764   8.519248   8.092163   6.626784
    21  N    3.663504   3.355486   7.287486   6.940190   5.509410
    22  Zn   3.044937   2.038252   6.215494   5.661722   4.245722
    23  H    5.438373   5.636331   7.632117   8.041551   7.934797
    24  H    4.504789   4.526409   5.944301   6.397183   6.268626
    25  H    4.234546   4.756786   7.379933   7.900395   7.591155
    26  H    4.372227   4.125022   7.304838   7.230245   6.829618
    27  H    4.077490   4.354276   8.497328   8.568176   8.037912
    28  H    3.237832   2.186383   5.964498   5.492628   4.656305
    29  H    2.118560   3.189468   8.125846   8.364491   7.566926
    30  H    1.078345   2.167590   7.708825   7.747725   6.615615
    31  H    6.384506   5.757538   1.096439   2.201010   2.825377
    32  H    8.120363   7.413564   1.095193   2.182990   3.483107
    33  H    7.302646   6.668399   1.096437   2.204532   2.828215
    34  H    7.301444   6.278194   2.176441   1.096520   2.134016
    35  H    8.117998   7.122323   2.181325   1.097787   2.141126
    36  H    4.242609   3.199677   3.524620   3.063708   2.217839
    37  H    7.536973   6.520246   3.843573   2.848725   2.150695
    38  H    6.193131   5.220426   5.545749   4.676371   3.295508
    39  H    6.009700   6.301744   7.369353   7.812904   6.884294
    40  H    5.176158   5.823932   8.140049   8.621785   7.650900
    41  H    6.893546   7.442683   9.031709   9.546650   8.623813
    42  H    6.225755   6.767926   9.913258  10.089428   8.889555
    43  H    6.924981   7.177438   9.298612   9.416222   8.247270
    44  H    3.604044   3.683847   6.295014   6.414905   5.236345
    45  H    6.230615   6.319368  10.018712   9.745064   8.333676
    46  H    5.190643   4.847729   9.136379   8.552886   7.055077
    47  O    4.322288   3.246914   7.623203   6.739345   5.347586
    48  H    4.353227   3.430122   8.425967   7.577876   6.225166
    49  H    5.225074   4.067642   7.676269   6.627867   5.268379
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.205871   0.000000
    13  C    2.212057   1.364092   0.000000
    14  N    1.409316   2.215151   1.349966   0.000000
    15  C    7.157680   7.385169   6.673493   6.501736   0.000000
    16  C    7.337807   7.458600   6.531752   6.421248   1.543480
    17  C    6.227676   6.464202   5.392203   5.187987   2.539189
    18  C    4.914317   5.408530   4.354397   3.949733   3.052161
    19  N    6.634794   6.789952   5.564549   5.411687   3.874666
    20  C    5.757207   6.060795   4.747376   4.469398   4.774770
    21  N    4.564118   5.127689   3.880503   3.383800   4.431656
    22  Zn   3.055564   4.212414   3.075130   2.037455   5.976233
    23  H    6.995538   9.137643   9.048905   7.805893  10.165390
    24  H    5.377786   7.468112   7.439991   6.253770   8.826547
    25  H    6.564085   8.653555   8.420973   7.180908   8.582537
    26  H    5.716386   7.909675   7.642061   6.340667   9.884144
    27  H    6.820732   9.013749   8.575650   7.232238   9.657471
    28  H    3.380763   5.475796   5.006977   3.703611   8.328386
    29  H    6.296900   8.272094   7.620249   6.352775   7.052641
    30  H    5.354514   6.913589   5.983464   4.887724   5.122168
    31  H    3.169774   4.018026   4.788692   4.414077   7.951315
    32  H    4.353648   4.478387   5.591735   5.566067   9.215039
    33  H    3.674744   3.494699   4.478394   4.595445   7.585758
    34  H    2.932295   3.315198   4.325794   4.187721   9.503733
    35  H    3.471929   2.669252   3.989765   4.383217   9.219208
    36  H    1.077523   3.261666   3.236539   2.183504   7.415959
    37  H    3.187734   1.014800   2.119957   3.189700   7.853349
    38  H    3.262277   2.162537   1.078290   2.170903   6.557292
    39  H    6.501876   6.554366   5.975365   5.925767   1.096964
    40  H    6.982005   7.533417   6.820876   6.434977   1.097087
    41  H    8.162878   8.305311   7.659206   7.548194   1.094393
    42  H    8.186755   8.447084   7.461441   7.253879   2.173023
    43  H    7.786171   7.598209   6.707343   6.811719   2.172584
    44  H    4.444575   5.099919   4.247739   3.748952   2.915101
    45  H    7.602609   7.638243   6.408537   6.345094   4.337935
    46  H    6.177430   6.438721   5.080832   4.835801   5.828228
    47  O    4.270145   5.198903   4.052379   3.288000   7.760474
    48  H    5.081602   6.154915   5.021367   4.190642   8.223881
    49  H    4.368189   5.014288   3.945412   3.412048   8.419328
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.504973   0.000000
    18  C    2.638838   1.384889   0.000000
    19  N    2.563625   1.404293   2.207241   0.000000
    20  C    3.702349   2.262880   2.212667   1.364569   0.000000
    21  N    3.769644   2.286689   1.411595   2.215622   1.348505
    22  Zn   5.639788   4.231659   3.021626   4.232163   3.112783
    23  H   10.785035  10.018019   8.813784  10.661263   9.979941
    24  H    9.482359   8.706031   7.443461   9.419101   8.754728
    25  H    9.246361   8.596442   7.482139   9.331786   8.804524
    26  H   10.176953   9.126489   7.863390   9.485370   8.563848
    27  H    9.945543   9.007066   7.883528   9.381647   8.595040
    28  H    8.377696   7.131559   5.815480   7.325768   6.252754
    29  H    7.364043   6.610215   5.663441   7.143080   6.647654
    30  H    5.094332   4.149867   3.257705   4.587252   4.128444
    31  H    8.690236   8.009450   6.767830   8.835877   8.279114
    32  H    9.968526   9.348841   8.177525  10.151890   9.614022
    33  H    8.326972   7.787853   6.709401   8.645055   8.240795
    34  H    9.912816   8.961336   7.688745   9.458296   8.632322
    35  H    9.614344   8.779665   7.651032   9.294477   8.606617
    36  H    7.681811   6.582501   5.211615   7.039743   6.145471
    37  H    7.928273   7.029341   6.092822   7.343764   6.701795
    38  H    6.209314   5.066417   4.246607   5.058771   4.293547
    39  H    2.197318   2.826172   3.015742   4.177139   4.904615
    40  H    2.197306   2.826094   3.029804   4.166329   4.897724
    41  H    2.173627   3.475540   4.133370   4.712425   5.738024
    42  H    1.099705   2.137380   3.333964   2.847501   4.071701
    43  H    1.099580   2.137176   3.320884   2.863019   4.079677
    44  H    3.064291   2.217473   1.077937   3.263402   3.237505
    45  H    2.851230   2.154455   3.189810   1.014941   2.119375
    46  H    4.676168   3.296420   3.263177   2.162278   1.078404
    47  O    7.145492   5.647616   4.710757   5.155129   3.801957
    48  H    7.553779   6.064536   5.208143   5.481713   4.144500
    49  H    7.782343   6.287038   5.378805   5.739453   4.388036
                   21         22         23         24         25
    21  N    0.000000
    22  Zn   2.040413   0.000000
    23  H    8.799914   7.485215   0.000000
    24  H    7.493993   6.175457   1.772791   0.000000
    25  H    7.645348   6.651732   1.767341   1.777567   0.000000
    26  H    7.472623   5.859174   2.498819   2.544342   3.103310
    27  H    7.604456   6.335207   2.505191   3.099930   2.553779
    28  H    5.165118   3.281435   4.862023   3.853063   4.699241
    29  H    5.705847   5.117123   4.158799   3.804093   2.765590
    30  H    3.263617   3.298417   6.302619   5.382706   4.930231
    31  H    6.983812   5.848968   6.575681   4.877306   6.296389
    32  H    8.381844   7.273978   7.992324   6.393435   7.901827
    33  H    7.054607   6.276630   8.263740   6.529108   7.802650
    34  H    7.466113   5.955045   7.636718   6.108658   7.729202
    35  H    7.542625   6.379195   9.120519   7.485880   8.993753
    36  H    4.888245   3.217044   5.932407   4.343978   5.584522
    37  H    5.874669   5.138799  10.044214   8.357549   9.579156
    38  H    3.699194   3.357755   9.957471   8.374212   9.244130
    39  H    4.387884   5.738388  10.022534   8.561268   8.527277
    40  H    4.392200   5.748715   9.269610   8.019431   7.637774
    41  H    5.495993   7.070609  10.946141   9.643071   9.319925
    42  H    4.324901   6.234853  11.112997   9.936226   9.517520
    43  H    4.320187   6.224986  11.739706  10.372204  10.235360
    44  H    2.186471   3.154153   8.120453   6.675389   6.769881
    45  H    3.189497   5.166487  11.598732  10.395780  10.245449
    46  H    2.169556   3.423333  10.457119   9.304313   9.388151
    47  O    3.386038   2.076745   8.409393   7.350954   7.858646
    48  H    3.878897   2.746298   8.411676   7.531902   7.890410
    49  H    4.054994   2.751476   8.998803   7.911306   8.571653
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.756629   0.000000
    28  H    2.814426   3.865773   0.000000
    29  H    3.859003   2.838955   4.220571   0.000000
    30  H    5.413439   4.951157   4.249400   2.559832   0.000000
    31  H    6.383323   7.508222   5.282206   7.166132   6.973764
    32  H    7.849581   9.104897   6.766534   8.928759   8.696600
    33  H    8.003205   9.056013   6.531910   8.350500   7.700722
    34  H    6.745071   8.220352   5.206572   8.382944   8.018015
    35  H    8.282241   9.645516   6.461861   9.414594   8.662299
    36  H    4.679836   5.826588   2.571642   5.530201   4.986820
    37  H    8.870935  10.006744   6.467476   9.253484   7.847682
    38  H    8.487813   9.322637   5.780420   8.194806   6.302570
    39  H    9.731668   9.690843   8.066061   7.250049   5.365575
    40  H    9.106675   8.764984   7.783617   6.100818   4.365252
    41  H   10.821305  10.526793   9.373238   7.864949   6.068279
    42  H   10.538983  10.135081   8.885835   7.455358   5.245492
    43  H   11.075999  10.934934   9.130514   8.409343   6.092338
    44  H    7.388114   7.458413   5.505402   5.253632   3.139820
    45  H   10.409362  10.242716   8.264363   7.967363   5.429290
    46  H    8.836693   8.903775   6.455814   7.171413   4.745501
    47  O    6.323524   6.880368   3.718147   6.227650   4.657719
    48  H    6.242835   6.644761   3.897235   6.103174   4.683926
    49  H    6.839187   7.565596   4.175441   7.110224   5.597722
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.772009   0.000000
    33  H    1.777804   1.772664   0.000000
    34  H    2.535559   2.498667   3.096304   0.000000
    35  H    3.097555   2.499107   2.551479   1.755865   0.000000
    36  H    3.026949   4.443567   4.020757   3.083106   4.058698
    37  H    4.510442   4.608389   3.641543   3.671495   2.546530
    38  H    5.796573   6.535232   5.317090   5.333637   4.820641
    39  H    7.137769   8.295424   6.622846   8.683771   8.286173
    40  H    7.682987   9.078074   7.554375   9.354153   9.265648
    41  H    8.733481   9.924738   8.281542  10.396473  10.040206
    42  H    9.580062  10.928064   9.320479  10.836134  10.624787
    43  H    9.153735  10.295143   8.592256  10.270104   9.793257
    44  H    5.897172   7.348151   5.889627   7.079119   7.086686
    45  H    9.819573  11.100411   9.563018  10.407940  10.181113
    46  H    8.927834  10.224654   8.930910   9.018413   9.030595
    47  O    7.344643   8.615640   7.835688   6.817735   7.342742
    48  H    8.071546   9.404787   8.677808   7.585215   8.224733
    49  H    7.515399   8.629741   7.922311   6.667294   7.120219
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.218444   0.000000
    38  H    4.249397   2.558687   0.000000
    39  H    6.843907   6.957424   5.903791   0.000000
    40  H    7.082168   8.110939   6.843657   1.784023   0.000000
    41  H    8.421061   8.707475   7.516814   1.767300   1.767493
    42  H    8.451062   8.957052   7.132135   3.094571   2.536884
    43  H    8.254446   7.941436   6.248015   2.536276   3.094258
    44  H    4.657725   5.812667   4.372727   2.667702   2.713580
    45  H    8.034113   8.128471   5.800512   4.751716   4.734028
    46  H    6.576752   7.060782   4.544649   5.965540   5.954248
    47  O    4.425100   6.030700   4.112349   7.607617   7.584305
    48  H    5.091574   6.999586   5.074118   8.181465   7.974253
    49  H    4.652470   5.758022   3.946844   8.185547   8.323896
                   41         42         43         44         45
    41  H    0.000000
    42  H    2.491389   0.000000
    43  H    2.491081   1.760719   0.000000
    44  H    3.996505   3.827421   3.794893   0.000000
    45  H    5.009571   2.884299   2.913028   4.221089   0.000000
    46  H    6.764976   4.949232   4.962501   4.250781   2.556244
    47  O    8.842921   7.611696   7.634249   5.103616   5.877023
    48  H    9.293987   7.896910   8.103061   5.649249   6.132941
    49  H    9.497521   8.309135   8.172000   5.767262   6.413039
                   46         47         48         49
    46  H    0.000000
    47  O    3.474382   0.000000
    48  H    3.698518   0.977751   0.000000
    49  H    3.961447   0.977548   1.610082   0.000000
 Stoichiometry    C15H26N6OZn(2+)
 Framework group  C1[X(C15H26N6OZn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.465675   -3.148431    1.760618
      2          6           0       -4.010389   -3.362394    0.291005
      3          6           0       -2.638917   -2.809960    0.024757
      4          6           0       -2.204052   -1.706160   -0.690181
      5          7           0       -1.470826   -3.359120    0.575825
      6          6           0       -0.394108   -2.610384    0.203831
      7          7           0       -0.804329   -1.583716   -0.569771
      8          6           0       -3.057602    3.675428    2.390688
      9          6           0       -2.971312    4.027099    0.880670
     10          6           0       -1.854848    3.301121    0.177804
     11          6           0       -1.683886    1.965103   -0.146558
     12          7           0       -0.676525    3.924362   -0.257889
     13          6           0        0.155978    2.996929   -0.812465
     14          7           0       -0.429445    1.781549   -0.762071
     15          6           0        4.071204   -0.395197    3.394672
     16          6           0        4.864698   -0.490049    2.074179
     17          6           0        3.982568   -0.415631    0.857112
     18          6           0        2.614139   -0.255893    0.716380
     19          7           0        4.466253   -0.504537   -0.458252
     20          6           0        3.426631   -0.403941   -1.336383
     21          7           0        2.273898   -0.250758   -0.653587
     22         30           0        0.336149   -0.040548   -1.257096
     23          1           0       -5.476719   -3.546304    1.897058
     24          1           0       -4.482639   -2.083635    2.020304
     25          1           0       -3.810103   -3.665578    2.472956
     26          1           0       -4.718257   -2.873485   -0.386831
     27          1           0       -4.037968   -4.433554    0.048068
     28          1           0       -2.795309   -1.021061   -1.276656
     29          1           0       -1.435493   -4.190571    1.156105
     30          1           0        0.623823   -2.824759    0.487886
     31          1           0       -3.242484    2.604831    2.538398
     32          1           0       -3.882595    4.226709    2.854287
     33          1           0       -2.134127    3.941927    2.918274
     34          1           0       -3.923233    3.778610    0.396464
     35          1           0       -2.839144    5.110472    0.762468
     36          1           0       -2.359285    1.145966    0.037580
     37          1           0       -0.479778    4.916528   -0.175934
     38          1           0        1.130005    3.221765   -1.216729
     39          1           0        3.530963    0.556362    3.472171
     40          1           0        3.352893   -1.218636    3.492544
     41          1           0        4.757763   -0.454198    4.244879
     42          1           0        5.432127   -1.431856    2.054801
     43          1           0        5.607199    0.320024    2.034783
     44          1           0        1.877910   -0.127520    1.493192
     45          1           0        5.440523   -0.627076   -0.714935
     46          1           0        3.534428   -0.445948   -2.408563
     47          8           0        0.193138   -0.183099   -3.324002
     48          1           0        0.163190   -1.028957   -3.813517
     49          1           0        0.016973    0.570885   -3.920722
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1960605      0.1533280      0.1178680
 Standard basis: LANL2DZ (5D, 7F)
 There are   270 symmetry adapted cartesian basis functions of A   symmetry.
 There are   268 symmetry adapted basis functions of A   symmetry.
   268 basis functions,   693 primitive gaussians,   270 cartesian basis functions
    88 alpha electrons       88 beta electrons
       nuclear repulsion energy      2014.6379556122 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12821 LenP2D=   49836.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   268 RedAO= T EigKep=  1.61D-03  NBF=   268
 NBsUse=   268 1.00D-06 EigRej= -1.00D+00 NBFU=   268
 Initial guess from the checkpoint file:  "crystal_high_re_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999998    0.002089   -0.000142   -0.000750 Ang=   0.25 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1056.09073194     A.U. after   10 cycles
            NFock= 10  Conv=0.44D-08     -V/T= 1.9603
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12821 LenP2D=   49836.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000065960    0.000015054    0.000128972
      3        6           0.000017570   -0.000047830    0.000100698
      4        6           0.000113567    0.000267838    0.000179913
      5        7           0.000067104   -0.000238469   -0.000203864
      6        6           0.000048658    0.000150516   -0.000105266
      7        7          -0.000252109   -0.000177965    0.000204650
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000043895   -0.000090141    0.000177534
     10        6           0.000139219    0.000388071   -0.000389111
     11        6           0.000036710   -0.000251314    0.000380362
     12        7          -0.000226415   -0.000008022    0.000096039
     13        6          -0.000067949   -0.000224630   -0.000174266
     14        7          -0.000264634    0.000350421    0.000444406
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000010099    0.000037060   -0.000085649
     17        6          -0.000003840    0.000132595   -0.000051700
     18        6          -0.000061893    0.000169930   -0.000019798
     19        7           0.000124855   -0.000267038    0.000038764
     20        6          -0.000247261   -0.000228558   -0.000006658
     21        7           0.000237425    0.000285045    0.000126853
     22       30           0.000722047   -0.000219612    0.000232773
     23        1           0.000035370   -0.000001606   -0.000012553
     24        1           0.000025885    0.000032781    0.000004833
     25        1           0.000006467    0.000017932    0.000015966
     26        1           0.000014140    0.000037796   -0.000046930
     27        1           0.000035816    0.000041163    0.000029163
     28        1          -0.000071566   -0.000180530   -0.000128716
     29        1          -0.000032786   -0.000016081   -0.000011625
     30        1          -0.000020009    0.000039928    0.000081294
     31        1           0.000002660   -0.000039048    0.000044299
     32        1          -0.000002406   -0.000006701   -0.000016375
     33        1          -0.000034316   -0.000018531   -0.000002633
     34        1          -0.000013622   -0.000029532   -0.000034128
     35        1           0.000001244    0.000016388    0.000016650
     36        1          -0.000019792    0.000057171   -0.000123192
     37        1           0.000027299   -0.000011211    0.000015911
     38        1           0.000032570    0.000066319    0.000104246
     39        1           0.000007880   -0.000004569   -0.000010919
     40        1          -0.000005236    0.000005391   -0.000014550
     41        1          -0.000001093    0.000009895   -0.000006225
     42        1           0.000017274    0.000046171   -0.000006143
     43        1          -0.000005924    0.000023599    0.000035282
     44        1          -0.000025608   -0.000177115   -0.000040864
     45        1          -0.000012587   -0.000010438   -0.000002652
     46        1          -0.000023077    0.000024534    0.000010041
     47        8          -0.000251139    0.000000791   -0.001367980
     48        1          -0.000063425   -0.000031787    0.000335816
     49        1           0.000102621    0.000049663    0.000090774
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001367980 RMS     0.000180906

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000945039 RMS     0.000092823
 Search for a local minimum.
 Step number  19 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   16   17   18   19
 DE= -6.04D-05 DEPred=-4.00D-05 R= 1.51D+00
 TightC=F SS=  1.41D+00  RLast= 1.57D-01 DXNew= 3.0333D+00 4.7192D-01
 Trust test= 1.51D+00 RLast= 1.57D-01 DXMaxT set to 1.80D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00082   0.00158   0.00230   0.00231   0.00231
     Eigenvalues ---    0.00310   0.00633   0.00853   0.00965   0.01006
     Eigenvalues ---    0.01393   0.01419   0.01468   0.01581   0.01676
     Eigenvalues ---    0.01849   0.01858   0.01871   0.01922   0.01997
     Eigenvalues ---    0.02024   0.02115   0.02146   0.02216   0.02290
     Eigenvalues ---    0.02316   0.02501   0.03001   0.03114   0.03987
     Eigenvalues ---    0.04043   0.04182   0.04459   0.04701   0.05285
     Eigenvalues ---    0.05307   0.05311   0.05352   0.05369   0.05377
     Eigenvalues ---    0.05551   0.05558   0.05571   0.06714   0.06969
     Eigenvalues ---    0.07880   0.09372   0.09418   0.09439   0.09468
     Eigenvalues ---    0.10524   0.11519   0.11877   0.12836   0.12876
     Eigenvalues ---    0.12895   0.14289   0.15515   0.15988   0.15994
     Eigenvalues ---    0.15999   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16001   0.16002   0.16003
     Eigenvalues ---    0.16006   0.16008   0.16025   0.16038   0.16098
     Eigenvalues ---    0.16308   0.17208   0.18720   0.20385   0.22094
     Eigenvalues ---    0.22471   0.22766   0.22783   0.23379   0.23598
     Eigenvalues ---    0.23889   0.24169   0.24660   0.24831   0.25197
     Eigenvalues ---    0.26098   0.27407   0.27551   0.28117   0.31842
     Eigenvalues ---    0.31969   0.32255   0.33710   0.33722   0.33771
     Eigenvalues ---    0.33787   0.33843   0.33912   0.34021   0.34023
     Eigenvalues ---    0.34091   0.34108   0.34169   0.34214   0.34240
     Eigenvalues ---    0.34266   0.34431   0.35741   0.36123   0.36197
     Eigenvalues ---    0.36328   0.36344   0.36415   0.39233   0.39788
     Eigenvalues ---    0.40686   0.42738   0.42890   0.43020   0.45329
     Eigenvalues ---    0.45419   0.45522   0.45556   0.45578   0.46239
     Eigenvalues ---    0.48843   0.49541   0.49751   0.50408   0.53399
     Eigenvalues ---    0.54346   0.55117   0.554041000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    19   18   17   16   15
 RFO step:  Lambda=-6.97643669D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.45222   -0.32583   -0.30164    0.15438    0.02086
 Iteration  1 RMS(Cart)=  0.01762794 RMS(Int)=  0.00012886
 Iteration  2 RMS(Cart)=  0.00019605 RMS(Int)=  0.00002169
 Iteration  3 RMS(Cart)=  0.00000005 RMS(Int)=  0.00002169
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39531   0.00012   0.00000   0.00000   0.00000  -6.39531
    Y1       -5.00424   0.00005   0.00000   0.00000   0.00000  -5.00424
    Z1        5.81252   0.00003   0.00000   0.00000   0.00000   5.81252
    X8       -3.86639  -0.00004   0.00000   0.00000   0.00000  -3.86639
    Y8        7.95286  -0.00009   0.00000   0.00000   0.00000   7.95286
    Z8        5.10348   0.00011   0.00000   0.00000   0.00000   5.10348
   X15        9.87690   0.00002   0.00000   0.00000   0.00000   9.87690
   Y15        0.52829   0.00002   0.00000   0.00000   0.00000   0.52829
   Z15        4.60239  -0.00011   0.00000   0.00000   0.00000   4.60239
    R1        2.93536  -0.00002   0.00013  -0.00007   0.00005   2.93541
    R2        2.06934  -0.00003   0.00006  -0.00004   0.00001   2.06935
    R3        2.07140   0.00003  -0.00014   0.00004  -0.00008   2.07132
    R4        2.07409   0.00001   0.00004   0.00003   0.00006   2.07415
    R5        2.83900   0.00006  -0.00005   0.00006   0.00002   2.83902
    R6        2.06972   0.00003  -0.00002   0.00001  -0.00001   2.06972
    R7        2.07626  -0.00005   0.00004  -0.00004   0.00000   2.07626
    R8        2.61754   0.00005  -0.00035   0.00003  -0.00029   2.61725
    R9        2.65215   0.00004   0.00068   0.00006   0.00073   2.65288
   R10        2.66493  -0.00003   0.00032   0.00008   0.00042   2.66535
   R11        2.03784   0.00000   0.00001   0.00004   0.00005   2.03789
   R12        2.57607   0.00006  -0.00040   0.00001  -0.00039   2.57568
   R13        1.91720   0.00000  -0.00002   0.00000  -0.00002   1.91717
   R14        2.54993  -0.00006   0.00004  -0.00008  -0.00004   2.54990
   R15        2.03778  -0.00002   0.00001   0.00000   0.00002   2.03779
   R16        3.85174   0.00028  -0.00024   0.00092   0.00069   3.85243
   R17        2.93442  -0.00008   0.00033  -0.00037  -0.00005   2.93437
   R18        2.07197   0.00005  -0.00014   0.00003  -0.00009   2.07188
   R19        2.06961  -0.00001   0.00004   0.00003   0.00005   2.06967
   R20        2.07197  -0.00004   0.00010  -0.00011  -0.00003   2.07194
   R21        2.84563  -0.00002  -0.00011   0.00009  -0.00001   2.84562
   R22        2.07212   0.00003  -0.00003   0.00010   0.00007   2.07219
   R23        2.07452   0.00001  -0.00007   0.00005  -0.00002   2.07450
   R24        2.61806   0.00018  -0.00016   0.00006  -0.00007   2.61799
   R25        2.65014  -0.00025   0.00044  -0.00029   0.00012   2.65026
   R26        2.66322   0.00004  -0.00061   0.00018  -0.00038   2.66284
   R27        2.03622  -0.00008   0.00014  -0.00010   0.00004   2.03626
   R28        2.57776   0.00005  -0.00029   0.00006  -0.00027   2.57749
   R29        1.91769  -0.00001   0.00003  -0.00003   0.00000   1.91770
   R30        2.55107  -0.00007   0.00047  -0.00014   0.00034   2.55141
   R31        2.03767  -0.00002   0.00003   0.00002   0.00005   2.03772
   R32        3.85023   0.00046  -0.00310   0.00139  -0.00169   3.84854
   R33        2.91676   0.00008  -0.00024   0.00020  -0.00004   2.91671
   R34        2.07296  -0.00001   0.00008  -0.00006   0.00002   2.07298
   R35        2.07319  -0.00001  -0.00001  -0.00004  -0.00005   2.07315
   R36        2.06810   0.00000   0.00000   0.00004   0.00003   2.06814
   R37        2.84399   0.00002  -0.00005   0.00004   0.00000   2.84399
   R38        2.07814  -0.00003  -0.00003  -0.00004  -0.00007   2.07807
   R39        2.07791   0.00000   0.00010   0.00000   0.00009   2.07800
   R40        2.61706   0.00001  -0.00006  -0.00001  -0.00007   2.61699
   R41        2.65373   0.00006   0.00013   0.00013   0.00026   2.65399
   R42        2.66753  -0.00014   0.00000  -0.00020  -0.00020   2.66733
   R43        2.03701  -0.00006   0.00004  -0.00007  -0.00003   2.03698
   R44        2.57866   0.00012  -0.00030   0.00015  -0.00015   2.57851
   R45        1.91796  -0.00001   0.00000  -0.00001   0.00000   1.91796
   R46        2.54831  -0.00012   0.00030  -0.00009   0.00022   2.54852
   R47        2.03789  -0.00001   0.00001   0.00000   0.00001   2.03790
   R48        3.85582  -0.00001   0.00038  -0.00060  -0.00022   3.85561
   R49        3.92448   0.00095   0.00322   0.00270   0.00592   3.93040
   R50        1.84768  -0.00010   0.00016  -0.00014   0.00003   1.84771
   R51        1.84730  -0.00006  -0.00008  -0.00012  -0.00019   1.84711
    A1        1.91607   0.00000   0.00001   0.00000   0.00001   1.91608
    A2        1.94173  -0.00001  -0.00012   0.00006  -0.00007   1.94166
    A3        1.95419   0.00002   0.00000   0.00014   0.00015   1.95434
    A4        1.88509   0.00001  -0.00003   0.00008   0.00004   1.88513
    A5        1.87488  -0.00001  -0.00009  -0.00011  -0.00019   1.87468
    A6        1.88935  -0.00002   0.00023  -0.00018   0.00005   1.88939
    A7        1.96556   0.00012  -0.00020   0.00031   0.00014   1.96570
    A8        1.91199  -0.00002  -0.00016   0.00004  -0.00012   1.91187
    A9        1.91360  -0.00002   0.00013   0.00005   0.00015   1.91375
   A10        1.89250  -0.00007   0.00089  -0.00041   0.00047   1.89297
   A11        1.92008  -0.00004  -0.00049  -0.00008  -0.00059   1.91949
   A12        1.85681   0.00003  -0.00014   0.00007  -0.00007   1.85675
   A13        2.30650  -0.00014   0.00189  -0.00020   0.00172   2.30821
   A14        2.14877   0.00016  -0.00167   0.00029  -0.00141   2.14736
   A15        1.82676  -0.00002  -0.00018   0.00002  -0.00016   1.82660
   A16        1.91424   0.00002   0.00014  -0.00014   0.00000   1.91424
   A17        2.23298  -0.00009   0.00050  -0.00020   0.00030   2.23328
   A18        2.13587   0.00007  -0.00058   0.00033  -0.00026   2.13562
   A19        1.91274  -0.00004   0.00005   0.00004   0.00010   1.91284
   A20        2.18248  -0.00001  -0.00033  -0.00004  -0.00038   2.18210
   A21        2.18793   0.00005   0.00028   0.00001   0.00030   2.18823
   A22        1.91158   0.00003   0.00009  -0.00009   0.00000   1.91158
   A23        2.17065  -0.00004   0.00053  -0.00004   0.00048   2.17114
   A24        2.20093   0.00001  -0.00063   0.00014  -0.00049   2.20044
   A25        1.85942   0.00001  -0.00010   0.00015   0.00004   1.85946
   A26        2.20473   0.00012  -0.00096   0.00076  -0.00015   2.20458
   A27        2.21338  -0.00013   0.00081  -0.00099  -0.00022   2.21316
   A28        1.94068   0.00005  -0.00024   0.00036   0.00011   1.94079
   A29        1.91718  -0.00003   0.00008  -0.00018  -0.00009   1.91709
   A30        1.94557   0.00001  -0.00003  -0.00010  -0.00012   1.94545
   A31        1.88331  -0.00001   0.00009  -0.00014  -0.00005   1.88326
   A32        1.89075  -0.00002   0.00016  -0.00002   0.00014   1.89089
   A33        1.88433   0.00001  -0.00006   0.00006   0.00002   1.88435
   A34        1.96699   0.00003  -0.00023   0.00013  -0.00007   1.96692
   A35        1.90694   0.00003  -0.00014   0.00009  -0.00005   1.90689
   A36        1.91229  -0.00004   0.00017  -0.00027  -0.00013   1.91216
   A37        1.90528  -0.00004   0.00002   0.00022   0.00023   1.90551
   A38        1.91374   0.00001   0.00020  -0.00012   0.00007   1.91381
   A39        1.85523   0.00001  -0.00001  -0.00005  -0.00005   1.85517
   A40        2.29922  -0.00014  -0.00034  -0.00013  -0.00041   2.29880
   A41        2.15762   0.00008   0.00064   0.00004   0.00062   2.15824
   A42        1.82569   0.00007  -0.00024   0.00002  -0.00023   1.82546
   A43        1.91526  -0.00009   0.00031  -0.00029   0.00003   1.91529
   A44        2.23412   0.00006  -0.00054   0.00026  -0.00030   2.23382
   A45        2.13359   0.00003   0.00016   0.00010   0.00024   2.13383
   A46        1.91446  -0.00001   0.00007   0.00033   0.00040   1.91487
   A47        2.18012   0.00002  -0.00015  -0.00009  -0.00024   2.17988
   A48        2.18859  -0.00001   0.00007  -0.00025  -0.00018   2.18841
   A49        1.90951   0.00005  -0.00015  -0.00039  -0.00050   1.90901
   A50        2.16753  -0.00010   0.00075  -0.00013   0.00060   2.16813
   A51        2.20613   0.00006  -0.00061   0.00051  -0.00013   2.20600
   A52        1.85985  -0.00002   0.00000   0.00035   0.00030   1.86015
   A53        2.16163   0.00014   0.00139   0.00046   0.00184   2.16347
   A54        2.25638  -0.00012  -0.00012  -0.00034  -0.00066   2.25572
   A55        1.94651  -0.00002   0.00008  -0.00003   0.00006   1.94656
   A56        1.94636  -0.00001   0.00014  -0.00004   0.00011   1.94647
   A57        1.91645   0.00000  -0.00001   0.00001   0.00000   1.91646
   A58        1.89898   0.00001  -0.00010   0.00002  -0.00008   1.89890
   A59        1.87637   0.00000  -0.00035  -0.00008  -0.00043   1.87593
   A60        1.87651   0.00001   0.00022   0.00011   0.00033   1.87685
   A61        1.96871  -0.00002   0.00003  -0.00005  -0.00002   1.96868
   A62        1.91025   0.00000   0.00039  -0.00002   0.00037   1.91062
   A63        1.90978  -0.00001  -0.00022  -0.00006  -0.00027   1.90951
   A64        1.90767   0.00002  -0.00001   0.00015   0.00014   1.90781
   A65        1.90752   0.00002  -0.00024   0.00005  -0.00020   1.90732
   A66        1.85655  -0.00001   0.00005  -0.00007  -0.00002   1.85653
   A67        2.30105  -0.00007   0.00031  -0.00020   0.00011   2.30117
   A68        2.15612   0.00007  -0.00031   0.00017  -0.00014   2.15597
   A69        1.82602   0.00000   0.00000   0.00003   0.00003   1.82604
   A70        1.91475  -0.00001   0.00002  -0.00007  -0.00006   1.91469
   A71        2.23367   0.00005  -0.00001   0.00024   0.00024   2.23391
   A72        2.13452  -0.00004  -0.00002  -0.00015  -0.00017   2.13435
   A73        1.91313  -0.00006   0.00004  -0.00004   0.00000   1.91313
   A74        2.18360   0.00004  -0.00016   0.00004  -0.00012   2.18348
   A75        2.18645   0.00002   0.00012   0.00000   0.00012   2.18657
   A76        1.91113  -0.00003   0.00001  -0.00015  -0.00013   1.91099
   A77        2.16612   0.00004   0.00014   0.00021   0.00035   2.16648
   A78        2.20593  -0.00001  -0.00016  -0.00005  -0.00021   2.20572
   A79        1.85975   0.00010  -0.00007   0.00024   0.00016   1.85991
   A80        2.11336  -0.00001   0.00143   0.00007   0.00149   2.11486
   A81        2.31007  -0.00009  -0.00137  -0.00031  -0.00170   2.30837
   A82        1.96589  -0.00024  -0.00108   0.00001  -0.00105   1.96484
   A83        1.93226  -0.00001  -0.00348  -0.00034  -0.00386   1.92840
   A84        1.81843   0.00014  -0.00039  -0.00312  -0.00352   1.81492
   A85        1.95749   0.00012  -0.00095  -0.00030  -0.00129   1.95619
   A86        1.85180   0.00003   0.00422   0.00446   0.00862   1.86042
   A87        1.93125  -0.00005   0.00228  -0.00073   0.00156   1.93282
   A88        2.16491  -0.00029   0.00089  -0.00335  -0.00243   2.16248
   A89        2.17365   0.00004  -0.00125   0.00282   0.00160   2.17526
   A90        1.93491   0.00024  -0.00063   0.00073   0.00012   1.93503
    D1        3.11889  -0.00001   0.00046   0.00002   0.00047   3.11937
    D2        1.01126   0.00002  -0.00042   0.00031  -0.00013   1.01113
    D3       -1.02027   0.00000  -0.00023   0.00017  -0.00007  -1.02035
    D4        1.03325  -0.00002   0.00057  -0.00012   0.00045   1.03371
    D5       -1.07438   0.00001  -0.00031   0.00017  -0.00015  -1.07453
    D6       -3.10591  -0.00001  -0.00012   0.00003  -0.00009  -3.10600
    D7       -1.08349  -0.00001   0.00035  -0.00003   0.00033  -1.08316
    D8        3.09206   0.00002  -0.00053   0.00026  -0.00027   3.09179
    D9        1.06053   0.00001  -0.00034   0.00011  -0.00021   1.06032
   D10       -1.88650   0.00002  -0.00063  -0.00562  -0.00628  -1.89278
   D11        1.19500   0.00005   0.00043  -0.00268  -0.00227   1.19273
   D12        0.23226   0.00002  -0.00035  -0.00566  -0.00601   0.22624
   D13       -2.96942   0.00005   0.00070  -0.00271  -0.00201  -2.97143
   D14        2.25630   0.00000  -0.00028  -0.00585  -0.00615   2.25015
   D15       -0.94538   0.00003   0.00077  -0.00291  -0.00214  -0.94752
   D16        3.08407  -0.00003   0.00129  -0.00132   0.00000   3.08407
   D17       -0.07227  -0.00009   0.00526  -0.00166   0.00360  -0.06867
   D18       -0.00550  -0.00006   0.00043  -0.00387  -0.00342  -0.00893
   D19        3.12133  -0.00012   0.00440  -0.00422   0.00018   3.12151
   D20       -3.09388   0.00007  -0.00172   0.00167  -0.00006  -3.09395
   D21        0.05530   0.00000  -0.00169  -0.00057  -0.00226   0.05304
   D22        0.00167   0.00009  -0.00083   0.00392   0.00307   0.00475
   D23       -3.13233   0.00002  -0.00080   0.00167   0.00087  -3.13146
   D24        0.00738   0.00001   0.00012   0.00247   0.00258   0.00996
   D25       -3.02601   0.00002   0.00230   0.00338   0.00566  -3.02036
   D26       -3.12043   0.00007  -0.00360   0.00280  -0.00079  -3.12123
   D27        0.12936   0.00008  -0.00142   0.00371   0.00229   0.13165
   D28        0.00293  -0.00009   0.00095  -0.00253  -0.00158   0.00135
   D29       -3.13161  -0.00007   0.00154  -0.00264  -0.00109  -3.13270
   D30        3.13691  -0.00002   0.00091  -0.00028   0.00062   3.13753
   D31        0.00236   0.00000   0.00150  -0.00039   0.00112   0.00348
   D32       -0.00622   0.00005  -0.00065   0.00006  -0.00058  -0.00680
   D33        3.02647   0.00005  -0.00300  -0.00072  -0.00368   3.02279
   D34        3.12817   0.00003  -0.00124   0.00017  -0.00108   3.12709
   D35       -0.12232   0.00004  -0.00359  -0.00061  -0.00418  -0.12650
   D36        0.82874   0.00000   0.00395  -0.00155   0.00241   0.83115
   D37        3.03618  -0.00002  -0.00100  -0.00222  -0.00318   3.03300
   D38       -1.17039   0.00000  -0.00022  -0.00502  -0.00525  -1.17564
   D39       -2.18318   0.00001   0.00666  -0.00056   0.00609  -2.17709
   D40        0.02426  -0.00002   0.00171  -0.00123   0.00050   0.02476
   D41        2.10087   0.00000   0.00249  -0.00404  -0.00157   2.09930
   D42       -1.05753   0.00000  -0.00209   0.00184  -0.00025  -1.05778
   D43        1.06376  -0.00001  -0.00231   0.00226  -0.00004   1.06371
   D44        3.08976   0.00000  -0.00231   0.00210  -0.00021   3.08955
   D45       -3.14101   0.00001  -0.00210   0.00190  -0.00020  -3.14121
   D46       -1.01973  -0.00001  -0.00233   0.00232   0.00001  -1.01972
   D47        1.00627   0.00000  -0.00233   0.00216  -0.00015   1.00612
   D48        1.05431   0.00001  -0.00206   0.00200  -0.00008   1.05422
   D49       -3.10760   0.00000  -0.00229   0.00242   0.00012  -3.10747
   D50       -1.08159   0.00000  -0.00229   0.00227  -0.00004  -1.08163
   D51        1.21351   0.00001   0.00063  -0.00821  -0.00755   1.20596
   D52       -1.88274   0.00005  -0.00118  -0.00575  -0.00690  -1.88964
   D53       -0.90871  -0.00002   0.00095  -0.00856  -0.00760  -0.91631
   D54        2.27822   0.00002  -0.00086  -0.00610  -0.00696   2.27127
   D55       -2.93459  -0.00001   0.00084  -0.00855  -0.00771  -2.94229
   D56        0.25235   0.00002  -0.00097  -0.00609  -0.00706   0.24529
   D57       -3.10029  -0.00001  -0.00016  -0.00213  -0.00229  -3.10258
   D58        0.01904   0.00008  -0.00564   0.00172  -0.00390   0.01514
   D59        0.00229  -0.00004   0.00142  -0.00425  -0.00283  -0.00054
   D60        3.12162   0.00005  -0.00406  -0.00039  -0.00444   3.11718
   D61        3.10409  -0.00002   0.00060   0.00299   0.00361   3.10770
   D62       -0.04343   0.00000   0.00070   0.00122   0.00193  -0.04151
   D63       -0.00254   0.00001  -0.00078   0.00489   0.00412   0.00157
   D64        3.13312   0.00004  -0.00068   0.00312   0.00244   3.13556
   D65       -0.00124   0.00005  -0.00156   0.00212   0.00057  -0.00068
   D66        3.03865   0.00006   0.00914   0.00657   0.01574   3.05439
   D67       -3.12209  -0.00003   0.00355  -0.00147   0.00207  -3.12002
   D68       -0.08220  -0.00002   0.01425   0.00297   0.01725  -0.06495
   D69        0.00188   0.00002  -0.00017  -0.00379  -0.00395  -0.00208
   D70       -3.13330   0.00003   0.00092  -0.00091   0.00002  -3.13328
   D71       -3.13375  -0.00001  -0.00027  -0.00200  -0.00226  -3.13601
   D72        0.01426   0.00000   0.00082   0.00088   0.00171   0.01597
   D73       -0.00040  -0.00004   0.00104   0.00103   0.00206   0.00167
   D74       -3.03285  -0.00007  -0.01060  -0.00381  -0.01440  -3.04724
   D75        3.13460  -0.00005  -0.00007  -0.00193  -0.00201   3.13259
   D76        0.10215  -0.00008  -0.01171  -0.00677  -0.01847   0.08368
   D77       -0.11844  -0.00005  -0.00637   0.00085  -0.00550  -0.12394
   D78       -2.31229   0.00006   0.00001   0.00154   0.00156  -2.31073
   D79        1.86037   0.00003  -0.00489  -0.00028  -0.00522   1.85516
   D80        2.89710  -0.00002   0.00695   0.00642   0.01341   2.91051
   D81        0.70325   0.00009   0.01333   0.00711   0.02047   0.72372
   D82       -1.40727   0.00006   0.00843   0.00529   0.01369  -1.39358
   D83       -1.06351   0.00000  -0.00095   0.00013  -0.00082  -1.06433
   D84        3.09184  -0.00001  -0.00123  -0.00001  -0.00125   3.09059
   D85        1.06379   0.00001  -0.00140   0.00012  -0.00128   1.06251
   D86        1.06350   0.00000  -0.00092   0.00011  -0.00080   1.06269
   D87       -1.06434  -0.00001  -0.00120  -0.00003  -0.00123  -1.06557
   D88       -3.09238   0.00000  -0.00136   0.00010  -0.00126  -3.09364
   D89       -3.14155   0.00001  -0.00056   0.00024  -0.00032   3.14131
   D90        1.01380   0.00000  -0.00084   0.00010  -0.00074   1.01305
   D91       -1.01425   0.00001  -0.00100   0.00023  -0.00078  -1.01503
   D92        0.02325   0.00001   0.01126   0.00685   0.01811   0.04136
   D93       -3.12018   0.00004   0.01067   0.00664   0.01731  -3.10287
   D94        2.15253   0.00001   0.01177   0.00690   0.01867   2.17120
   D95       -0.99089   0.00004   0.01118   0.00668   0.01787  -0.97302
   D96       -2.10533   0.00002   0.01169   0.00693   0.01861  -2.08672
   D97        1.03443   0.00006   0.01110   0.00671   0.01781   1.05224
   D98       -3.14104  -0.00009  -0.00122  -0.00094  -0.00216   3.13998
   D99        0.02432  -0.00007  -0.00069  -0.00181  -0.00251   0.02181
   D100       0.00213  -0.00012  -0.00071  -0.00076  -0.00148   0.00066
   D101      -3.11569  -0.00010  -0.00019  -0.00163  -0.00182  -3.11751
   D102       3.14113   0.00008   0.00119  -0.00074   0.00045   3.14158
   D103       0.00181   0.00001   0.00103  -0.00016   0.00087   0.00268
   D104      -0.00188   0.00010   0.00074  -0.00090  -0.00017  -0.00204
   D105      -3.14120   0.00004   0.00058  -0.00032   0.00026  -3.14094
   D106      -0.00164   0.00009   0.00044   0.00215   0.00259   0.00095
   D107       3.13846   0.00006  -0.00244  -0.00209  -0.00456   3.13390
   D108       3.11778   0.00008  -0.00005   0.00296   0.00292   3.12071
   D109      -0.02530   0.00004  -0.00293  -0.00127  -0.00423  -0.02953
   D110       0.00093  -0.00005  -0.00049   0.00231   0.00182   0.00275
   D111      -3.13807  -0.00005  -0.00060   0.00043  -0.00018  -3.13825
   D112       3.14024   0.00002  -0.00033   0.00173   0.00140  -3.14154
   D113       0.00125   0.00001  -0.00044  -0.00016  -0.00060   0.00064
   D114       0.00042  -0.00003   0.00003  -0.00270  -0.00267  -0.00225
   D115      -3.13944   0.00001   0.00342   0.00221   0.00560  -3.13384
   D116       3.13934  -0.00002   0.00014  -0.00076  -0.00061   3.13874
   D117      -0.00052   0.00002   0.00353   0.00415   0.00766   0.00714
   D118      -1.07972   0.00002  -0.01008  -0.01093  -0.02103  -1.10075
   D119       1.13238  -0.00020  -0.01505  -0.01142  -0.02645   1.10594
   D120      -3.08677  -0.00012  -0.00889  -0.00649  -0.01538  -3.10215
   D121       2.05994  -0.00002  -0.01385  -0.01642  -0.03029   2.02965
   D122      -2.01115  -0.00025  -0.01882  -0.01691  -0.03571  -2.04685
   D123       0.05288  -0.00016  -0.01266  -0.01198  -0.02464   0.02824
   D124      -0.64805   0.00001   0.01488   0.02338   0.03833  -0.60972
   D125       2.33048  -0.00005   0.00734   0.02513   0.03253   2.36302
   D126      -2.72657   0.00020   0.01455   0.02284   0.03731  -2.68926
   D127       0.25196   0.00014   0.00701   0.02458   0.03152   0.28347
   D128       1.42925   0.00006   0.01169   0.02084   0.03255   1.46180
   D129      -1.87541   0.00000   0.00416   0.02259   0.02676  -1.84865
         Item               Value     Threshold  Converged?
 Maximum Force            0.000945     0.000450     NO 
 RMS     Force            0.000093     0.000300     YES
 Maximum Displacement     0.135195     0.001800     NO 
 RMS     Displacement     0.017624     0.001200     NO 
 Predicted change in Energy=-2.208312D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384250   -2.648132    3.075852
      2          6           0       -3.278321   -3.001272    1.566886
      3          6           0       -2.018161   -2.478297    0.937970
      4          6           0       -1.783045   -1.452689    0.037392
      5          7           0       -0.742954   -2.973597    1.253096
      6          6           0        0.203070   -2.266593    0.572709
      7          7           0       -0.395779   -1.320392   -0.180168
      8          6           0       -2.046003    4.208473    2.700645
      9          6           0       -2.306614    4.407771    1.182896
     10          6           0       -1.358770    3.615648    0.321687
     11          6           0       -1.229582    2.253426    0.105020
     12          7           0       -0.326419    4.192751   -0.432028
     13          6           0        0.380786    3.215135   -1.068022
     14          7           0       -0.144598    2.010015   -0.760522
     15          6           0        5.226630    0.279561    2.435481
     16          6           0        5.699907    0.042971    0.985551
     17          6           0        4.561590   -0.015865    0.002843
     18          6           0        3.195201    0.144604    0.161085
     19          7           0        4.732760   -0.266269   -1.368440
     20          6           0        3.518574   -0.256391   -1.990922
     21          7           0        2.550826   -0.005788   -1.085695
     22         30           0        0.523308    0.149978   -1.252203
     23          1           0       -4.327149   -3.030489    3.480682
     24          1           0       -3.363287   -1.563479    3.232420
     25          1           0       -2.570291   -3.095694    3.660546
     26          1           0       -4.134744   -2.578625    1.030720
     27          1           0       -3.338455   -4.090651    1.437273
     28          1           0       -2.507493   -0.827220   -0.459516
     29          1           0       -0.557717   -3.743726    1.887012
     30          1           0        1.263446   -2.453264    0.632743
     31          1           0       -2.169155    3.158005    2.989479
     32          1           0       -2.759066    4.803173    3.281492
     33          1           0       -1.034385    4.526549    2.979214
     34          1           0       -3.336758    4.112062    0.950949
     35          1           0       -2.228686    5.474007    0.933528
     36          1           0       -1.821421    1.456203    0.523665
     37          1           0       -0.141813    5.188498   -0.497059
     38          1           0        1.231289    3.398623   -1.705002
     39          1           0        4.694597    1.233741    2.534663
     40          1           0        4.570553   -0.528678    2.781685
     41          1           0        6.090427    0.313443    3.106631
     42          1           0        6.272536   -0.894493    0.935251
     43          1           0        6.392207    0.845186    0.691684
     44          1           0        2.654146    0.372372    1.065130
     45          1           0        5.624129   -0.431666   -1.824736
     46          1           0        3.378455   -0.426206   -3.046619
     47          8           0       -0.084109   -0.200919   -3.210213
     48          1           0       -0.233210   -1.092228   -3.583522
     49          1           0       -0.385526    0.491430   -3.830861
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553354   0.000000
     3  C    2.542752   1.502345   0.000000
     4  C    3.636645   2.640703   1.384988   0.000000
     5  N    3.225650   2.554861   1.403845   2.207462   0.000000
     6  C    4.390919   3.694351   2.260996   2.212161   1.362991
     7  N    4.614708   3.766511   2.285410   1.410441   2.215370
     8  C    6.996050   7.401651   6.915250   6.261854   7.441469
     9  C    7.384467   7.482352   6.896457   5.994271   7.545499
    10  C    7.136030   7.001344   6.160419   5.094003   6.683180
    11  C    6.123210   5.826340   4.868764   3.747823   5.373700
    12  N    8.273647   8.028908   7.017248   5.849197   7.373581
    13  C    8.107102   7.679552   6.495700   5.262384   6.704535
    14  N    6.849193   6.352169   5.151704   3.912990   5.408242
    15  C    9.117496   9.157102   7.895272   7.608355   6.900508
    16  C    9.702232   9.498101   8.119582   7.689640   7.119109
    17  C    8.916759   8.533644   7.087393   6.505386   6.200765
    18  C    7.719094   7.333437   5.887469   5.229682   5.140499
    19  N    9.555672   8.959564   7.469104   6.770500   6.647219
    20  C    8.890535   8.148015   6.646104   5.801064   6.005620
    21  N    7.715283   7.070223   5.575316   4.705027   5.012665
    22  Zn   6.467650   5.685949   4.261895   3.090446   4.199603
    23  H    1.095053   2.182547   3.478754   4.562693   4.220407
    24  H    1.096095   2.201925   2.812607   3.566181   3.573836
    25  H    1.097592   2.212156   2.845777   4.055424   3.024877
    26  H    2.179595   1.095246   2.120989   2.790147   3.421943
    27  H    2.183552   1.098709   2.142934   3.367167   2.831671
    28  H    4.072254   3.070340   2.217763   1.078404   3.263982
    29  H    3.256219   2.838204   2.152879   3.189259   1.014525
    30  H    5.254316   4.669109   3.295866   3.261395   2.163614
    31  H    5.932549   6.417999   5.999948   5.488387   6.530361
    32  H    7.480313   8.007425   7.685104   7.114253   8.285967
    33  H    7.550314   7.981103   7.362224   6.705676   7.701727
    34  H    7.086444   7.140191   6.720989   5.849364   7.551535
    35  H    8.479034   8.563483   7.955091   6.998626   8.583213
    36  H    5.079534   4.804160   3.961142   2.949506   4.617174
    37  H    9.202819   9.009434   8.022452   6.861825   8.369242
    38  H    8.984599   8.485310   7.216815   5.971379   7.297477
    39  H    8.979399   9.079612   7.835162   7.443999   6.993645
    40  H    8.237567   8.318310   7.114172   6.982345   6.045458
    41  H    9.926801  10.056420   8.845682   8.633134   7.806108
    42  H   10.045444   9.800833   8.440621   8.124661   7.323987
    43  H   10.652072  10.444152   9.046572   8.517222   8.112262
    44  H    7.044762   6.843054   5.474754   4.906705   4.771910
    45  H   10.491872   9.867096   8.380085   7.705597   7.514932
    46  H    9.389132   8.498709   7.015090   6.099662   6.477867
    47  O    7.509620   6.392624   5.112184   3.873015   5.295559
    48  H    7.529752   6.280434   5.054812   3.955116   5.214620
    49  H    8.157933   7.050028   5.850343   4.549289   6.162855
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349347   0.000000
     8  C    7.177250   6.449083   0.000000
     9  C    7.156673   6.190403   1.552804   0.000000
    10  C    6.091232   5.054078   2.546207   1.505838   0.000000
    11  C    4.764640   3.680861   3.350525   2.638753   1.385382
    12  N    6.558428   5.519329   3.573633   2.564251   1.402457
    13  C    5.724764   4.686400   4.591174   3.702854   2.262246
    14  N    4.493078   3.389914   4.519760   3.768344   2.285486
    15  C    5.932029   6.404136   8.270299   8.681063   7.678873
    16  C    5.976599   6.354136   8.960584   9.121118   7.939122
    17  C    4.938341   5.129404   8.293579   8.254290   6.952712
    18  C    3.864731   3.893302   7.101733   7.034817   5.728227
    19  N    5.318594   5.368899   9.084734   8.826593   7.418392
    20  C    4.648190   4.442193   8.538754   8.109275   6.642991
    21  N    3.656979   3.351215   7.295697   6.944115   5.511847
    22  Zn   3.045106   2.038619   6.220751   5.662770   4.246200
    23  H    5.437163   5.637546   7.629852   8.043015   7.934838
    24  H    4.504147   4.528902   5.944194   6.401010   6.270072
    25  H    4.232455   4.757235   7.385603   7.906343   7.593277
    26  H    4.373073   4.126653   7.294942   7.223223   6.824791
    27  H    4.076403   4.353136   8.493644   8.564612   8.034346
    28  H    3.237968   2.186457   5.963035   5.490264   4.654988
    29  H    2.118517   3.189358   8.131080   8.366679   7.566525
    30  H    1.078354   2.167314   7.720583   7.753824   6.618494
    31  H    6.394880   5.766071   1.096392   2.201035   2.825469
    32  H    8.129781   7.420665   1.095221   2.182925   3.483028
    33  H    7.312273   6.676544   1.096423   2.204413   2.827970
    34  H    7.304840   6.280155   2.176414   1.096558   2.134206
    35  H    8.121608   7.124867   2.181204   1.097778   2.141169
    36  H    4.237946   3.199582   3.516343   3.062964   2.217665
    37  H    7.539345   6.521547   3.848598   2.849237   2.150626
    38  H    6.191920   5.219346   5.550336   4.677082   3.295903
    39  H    6.022908   6.309187   7.369685   7.805043   6.871244
    40  H    5.193729   5.836423   8.137934   8.615108   7.640935
    41  H    6.909292   7.452740   9.029816   9.538059   8.611097
    42  H    6.233177   6.774361   9.917407  10.088466   8.885643
    43  H    6.928400   7.178203   9.303279   9.412905   8.239539
    44  H    3.635159   3.703817   6.283469   6.395893   5.212968
    45  H    6.205044   6.303469  10.041956   9.765382   8.351572
    46  H    5.154573   4.822961   9.161661   8.577654   7.079786
    47  O    4.319719   3.245231   7.630859   6.743808   5.353995
    48  H    4.340936   3.414865   8.418694   7.567545   6.219457
    49  H    5.229202   4.075581   7.696373   6.645755   5.286927
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.205699   0.000000
    13  C    2.212284   1.363950   0.000000
    14  N    1.409114   2.214792   1.350148   0.000000
    15  C    7.142119   7.373738   6.661407   6.485291   0.000000
    16  C    7.326613   7.452973   6.524786   6.409077   1.543458
    17  C    6.220755   6.464843   5.391218   5.180262   2.539150
    18  C    4.901935   5.398248   4.342787   3.934891   3.052507
    19  N    6.638484   6.808452   5.581228   5.416609   3.874487
    20  C    5.765166   6.083501   4.769586   4.479878   4.774699
    21  N    4.562163   5.131623   3.883778   3.381495   4.431708
    22  Zn   3.056005   4.211738   3.073991   2.036562   5.978047
    23  H    6.993552   9.137305   9.047827   7.803091  10.164821
    24  H    5.376066   7.468931   7.439559   6.250872   8.821485
    25  H    6.561428   8.654799   8.419903   7.176217   8.584003
    26  H    5.713633   7.905347   7.639528   6.339198   9.888271
    27  H    6.816858   9.010072   8.572268   7.228358   9.667257
    28  H    3.382623   5.473386   5.005304   3.704562   8.332025
    29  H    6.292275   8.271585   7.618318   6.347097   7.067272
    30  H    5.352252   6.915990   5.983514   4.883097   5.140528
    31  H    3.165622   4.021578   4.792576   4.413527   7.955500
    32  H    4.350920   4.481140   5.594534   5.565523   9.216840
    33  H    3.669629   3.499887   4.483596   4.594593   7.585042
    34  H    2.934334   3.313801   4.324449   4.187794   9.498606
    35  H    3.472287   2.669266   3.989744   4.383203   9.209771
    36  H    1.077544   3.261453   3.236823   2.183479   7.396929
    37  H    3.187537   1.014801   2.119734   3.189385   7.843318
    38  H    3.262445   2.162766   1.078317   2.171023   6.544838
    39  H    6.483735   6.539694   5.959382   5.905815   1.096976
    40  H    6.967510   7.523308   6.811059   6.420657   1.097062
    41  H    8.145902   8.291384   7.645099   7.530522   1.094411
    42  H    8.178046   8.443678   7.457537   7.245096   2.173249
    43  H    7.772964   7.590049   6.697045   6.796730   2.172401
    44  H    4.420805   5.071543   4.218982   3.721269   2.916188
    45  H    7.609667   7.663804   6.431518   6.353941   4.337430
    46  H    6.192517   6.472785   5.114707   4.855236   5.828146
    47  O    4.280968   5.203976   4.058883   3.300436   7.765866
    48  H    5.078534   6.153992   5.025745   4.195366   8.241363
    49  H    4.394112   5.025469   3.954628   3.433822   8.414763
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.504972   0.000000
    18  C    2.638868   1.384850   0.000000
    19  N    2.563645   1.404428   2.207340   0.000000
    20  C    3.702327   2.262926   2.212804   1.364489   0.000000
    21  N    3.769503   2.286524   1.411488   2.215543   1.348619
    22  Zn   5.640583   4.232064   3.022652   4.231579   3.111665
    23  H   10.780245  10.009645   8.814005  10.641280   9.959389
    24  H    9.474734   8.696490   7.440726   9.401949   8.737951
    25  H    9.241373   8.586492   7.482422   9.307572   8.779237
    26  H   10.178171   9.124170   7.867676   9.472887   8.549641
    27  H    9.949013   9.004009   7.890165   9.361754   8.571635
    28  H    8.378954   7.130498   5.818101   7.318611   6.243759
    29  H    7.369502   6.607143   5.672947   7.118976   6.619367
    30  H    5.102729   4.149149   3.271552   4.563312   4.098227
    31  H    8.697200   8.018501   6.771758   8.851753   8.295345
    32  H    9.974221   9.357599   8.178783  10.170966   9.633602
    33  H    8.332337   7.797899   6.710639   8.667938   8.264877
    34  H    9.910601   8.962287   7.683169   9.469238   8.644858
    35  H    9.610487   8.781385   7.643151   9.311904   8.626753
    36  H    7.666873   6.571231   5.197908   7.035927   6.145866
    37  H    7.924662   7.032588   6.083558   7.367174   6.728809
    38  H    6.202260   5.066199   4.234131   5.079862   4.321174
    39  H    2.197347   2.826538   3.011359   4.181591   4.907591
    40  H    2.197343   2.825777   3.035201   4.161575   4.894750
    41  H    2.173624   3.475526   4.133652   4.712280   5.737960
    42  H    1.099669   2.137453   3.339019   2.841226   4.068657
    43  H    1.099630   2.137070   3.315599   2.869356   4.082599
    44  H    3.064555   2.217549   1.077922   3.263550   3.237596
    45  H    2.851094   2.154513   3.189869   1.014939   2.119364
    46  H    4.676287   3.296575   3.263246   2.162408   1.078409
    47  O    7.149738   5.651592   4.715814   5.157385   3.803823
    48  H    7.574100   6.083641   5.225499   5.499969   4.160635
    49  H    7.773766   6.279219   5.373781   5.730138   4.380252
                   21         22         23         24         25
    21  N    0.000000
    22  Zn   2.040298   0.000000
    23  H    8.792448   7.486154   0.000000
    24  H    7.486604   6.176844   1.772789   0.000000
    25  H    7.635453   6.651303   1.767245   1.777588   0.000000
    26  H    7.469641   5.861268   2.498702   2.544238   3.103362
    27  H    7.598362   6.334780   2.505390   3.099963   2.554008
    28  H    5.162697   3.281619   4.867310   3.860680   4.703704
    29  H    5.698439   5.117052   4.154168   3.799319   2.759678
    30  H    3.255843   3.298135   6.300690   5.381143   4.927255
    31  H    6.992485   5.855719   6.572341   4.876205   6.302379
    32  H    8.390076   7.278776   7.991546   6.395447   7.910209
    33  H    7.065359   6.283762   8.258485   6.525054   7.805241
    34  H    7.467815   5.954166   7.641757   6.116991   7.738290
    35  H    7.546466   6.379355   9.122389   7.489888   8.999616
    36  H    4.883032   3.218336   5.928999   4.339722   5.578583
    37  H    5.880256   5.138026  10.044462   8.359193   9.581807
    38  H    3.703341   3.355586   9.955955   8.373214   9.242146
    39  H    4.386250   5.737121  10.023498   8.558084   8.531718
    40  H    4.394239   5.754391   9.269129   8.013725   7.638954
    41  H    5.496024   7.072409  10.947497   9.639054   9.324005
    42  H    4.327256   6.239351  11.108331   9.928424   9.511472
    43  H    4.317342   6.221413  11.734733  10.364683  10.230886
    44  H    2.186259   3.155941   8.133439   6.682377   6.786634
    45  H    3.189474   5.165702  11.572782  10.374462  10.214395
    46  H    2.169549   3.421080  10.429012   9.282823   9.354133
    47  O    3.390358   2.079876   8.412962   7.356432   7.859271
    48  H    3.894913   2.747807   8.391673   7.515087   7.870981
    49  H    4.050348   2.755366   9.022137   7.935971   8.588470
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.756583   0.000000
    28  H    2.817121   3.865009   0.000000
    29  H    3.858214   2.838155   4.220643   0.000000
    30  H    5.414292   4.950333   4.249357   2.560297   0.000000
    31  H    6.372535   7.504640   5.281293   7.172590   6.987366
    32  H    7.838967   9.101480   6.764595   8.935323   8.709325
    33  H    7.993269   9.052207   6.531290   8.355690   7.713866
    34  H    6.738579   8.217117   5.203230   8.385266   8.022882
    35  H    8.275711   9.641993   6.459394   9.416362   8.667588
    36  H    4.678505   5.822685   2.579023   5.522222   4.981188
    37  H    8.865992  10.003138   6.464265   9.254264   7.851607
    38  H    8.485634   9.319103   5.778190   8.192451   6.301640
    39  H    9.734128   9.699657   8.067390   7.265084   5.383689
    40  H    9.113196   8.777671   7.790587   6.118507   4.388500
    41  H   10.827169  10.539764   9.377780   7.883268   6.088886
    42  H   10.543096  10.140937   8.890377   7.461657   5.254736
    43  H   11.074932  10.936369   9.128355   8.413582   6.098150
    44  H    7.402607   7.481198   5.514171   5.285245   3.178871
    45  H   10.392240  10.215517   8.254912   7.934862   5.398297
    46  H    8.815087   8.868502   6.441918   7.130225   4.703183
    47  O    6.328241   6.878947   3.719055   6.225551   4.653737
    48  H    6.222747   6.621289   3.873242   6.087897   4.676461
    49  H    6.864170   7.580797   4.196134   7.117602   5.595899
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.771961   0.000000
    33  H    1.777842   1.772687   0.000000
    34  H    2.535572   2.498557   3.096220   0.000000
    35  H    3.097474   2.498850   2.551247   1.755853   0.000000
    36  H    3.016171   4.437002   4.009510   3.087459   4.059138
    37  H    4.515415   4.612585   3.649567   3.669212   2.546201
    38  H    5.801644   6.539176   5.324225   5.331991   4.820840
    39  H    7.142880   8.297932   6.622797   8.677300   8.274983
    40  H    7.684951   9.077541   7.550474   9.349525   9.256217
    41  H    8.736472   9.924806   8.278250  10.389816  10.028033
    42  H    9.586695  10.933347   9.325050  10.835329  10.622079
    43  H    9.161108  10.301386   8.598807  10.266083   9.787966
    44  H    5.892970   7.338060   5.875897   7.063232   7.063006
    45  H    9.838581  11.124525   9.591540  10.423406  10.205474
    46  H    8.947459  10.249905   8.961785   9.037174   9.060581
    47  O    7.352956   8.621981   7.846080   6.818856   7.346740
    48  H    8.063294   9.394898   8.676522   7.568228   8.215906
    49  H    7.537174   8.649299   7.942312   6.684643   7.136016
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.218174   0.000000
    38  H    4.249587   2.558943   0.000000
    39  H    6.822910   6.944228   5.886933   0.000000
    40  H    7.063692   8.102015   6.834086   1.783964   0.000000
    41  H    8.400890   8.694455   7.502091   1.767042   1.767704
    42  H    8.438443   8.955343   7.128531   3.094736   2.537692
    43  H    8.238037   7.935420   6.236924   2.535632   3.094192
    44  H    4.636656   5.783848   4.342390   2.657993   2.725998
    45  H    8.032139   8.160580   5.829450   4.758359   4.726367
    46  H    6.582485   7.100524   4.586892   5.969788   5.949850
    47  O    4.439161   6.034099   4.117358   7.609066   7.594480
    48  H    5.087819   6.998724   5.083438   8.193022   7.994347
    49  H    4.685560   5.765075   3.947802   8.177932   8.326409
                   41         42         43         44         45
    41  H    0.000000
    42  H    2.491418   0.000000
    43  H    2.491142   1.760718   0.000000
    44  H    3.997403   3.835956   3.786306   0.000000
    45  H    5.009092   2.872659   2.924494   4.221209   0.000000
    46  H    6.764936   4.944723   4.967297   4.250745   2.556575
    47  O    8.848275   7.620554   7.632941   5.109330   5.878500
    48  H    9.312489   7.923581   8.119551   5.664966   6.151268
    49  H    9.492020   8.304601   8.155748   5.764070   6.402546
                   46         47         48         49
    46  H    0.000000
    47  O    3.473740   0.000000
    48  H    3.711601   0.977764   0.000000
    49  H    3.952803   0.977447   1.610077   0.000000
 Stoichiometry    C15H26N6OZn(2+)
 Framework group  C1[X(C15H26N6OZn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.446068   -3.159862    1.778440
      2          6           0       -3.997311   -3.371870    0.306510
      3          6           0       -2.628614   -2.815720    0.033730
      4          6           0       -2.197561   -1.714734   -0.687529
      5          7           0       -1.457360   -3.361978    0.581950
      6          6           0       -0.383369   -2.611982    0.205394
      7          7           0       -0.797708   -1.588404   -0.570073
      8          6           0       -3.080411    3.675681    2.374303
      9          6           0       -2.988355    4.021212    0.863232
     10          6           0       -1.866311    3.295863    0.168658
     11          6           0       -1.686527    1.957794   -0.142038
     12          7           0       -0.691101    3.921825   -0.271725
     13          6           0        0.145870    2.995185   -0.820523
     14          7           0       -0.431807    1.776506   -0.757192
     15          6           0        4.073823   -0.345422    3.396807
     16          6           0        4.866362   -0.453770    2.076804
     17          6           0        3.982619   -0.399060    0.859862
     18          6           0        2.615655   -0.228790    0.717639
     19          7           0        4.463123   -0.522922   -0.453984
     20          6           0        3.423058   -0.432179   -1.332541
     21          7           0        2.273396   -0.249629   -0.651566
     22         30           0        0.336907   -0.041316   -1.259375
     23          1           0       -5.455200   -3.560917    1.919684
     24          1           0       -4.465020   -2.095244    2.038545
     25          1           0       -3.785574   -3.675310    2.487502
     26          1           0       -4.710141   -2.884983   -0.367567
     27          1           0       -4.022633   -4.442991    0.063161
     28          1           0       -2.791540   -1.032086   -1.274159
     29          1           0       -1.419144   -4.191457    1.164843
     30          1           0        0.635925   -2.823117    0.487011
     31          1           0       -3.262734    2.605227    2.525839
     32          1           0       -3.909218    4.226437    2.831748
     33          1           0       -2.160157    3.947397    2.904818
     34          1           0       -3.937363    3.767733    0.375819
     35          1           0       -2.859124    5.104500    0.741159
     36          1           0       -2.355638    1.135959    0.052842
     37          1           0       -0.499850    4.915682   -0.197623
     38          1           0        1.118702    3.221764   -1.226757
     39          1           0        3.530012    0.604969    3.463013
     40          1           0        3.358743   -1.170239    3.505817
     41          1           0        4.761496   -0.390662    4.246980
     42          1           0        5.438482   -1.392858    2.068802
     43          1           0        5.604781    0.359470    2.026178
     44          1           0        1.881765   -0.076783    1.492373
     45          1           0        5.435663   -0.661331   -0.709151
     46          1           0        3.528187   -0.499631   -2.403692
     47          8           0        0.193649   -0.195742   -3.328557
     48          1           0        0.136676   -1.045200   -3.809388
     49          1           0        0.039552    0.557226   -3.932457
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1959532      0.1533673      0.1178967
 Standard basis: LANL2DZ (5D, 7F)
 There are   270 symmetry adapted cartesian basis functions of A   symmetry.
 There are   268 symmetry adapted basis functions of A   symmetry.
   268 basis functions,   693 primitive gaussians,   270 cartesian basis functions
    88 alpha electrons       88 beta electrons
       nuclear repulsion energy      2014.6140036473 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12818 LenP2D=   49833.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   268 RedAO= T EigKep=  1.61D-03  NBF=   268
 NBsUse=   268 1.00D-06 EigRej= -1.00D+00 NBFU=   268
 Initial guess from the checkpoint file:  "crystal_high_re_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999996    0.002261   -0.000010   -0.001719 Ang=   0.33 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1056.09076854     A.U. after   10 cycles
            NFock= 10  Conv=0.39D-08     -V/T= 1.9603
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12818 LenP2D=   49833.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000116990    0.000066860    0.000101477
      3        6           0.000229783   -0.000568994   -0.000068876
      4        6           0.000187593    0.000611307    0.000456242
      5        7          -0.000134030   -0.000057738    0.000027155
      6        6           0.000102080    0.000202851   -0.000278018
      7        7          -0.000469392   -0.000247348   -0.000028112
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000125472   -0.000041435    0.000255890
     10        6           0.000463862    0.000331099   -0.000156040
     11        6          -0.000058538   -0.000324601    0.000354050
     12        7          -0.000574970    0.000287511   -0.000202246
     13        6           0.000104681   -0.000485895    0.000313705
     14        7          -0.000324116    0.000460169   -0.000017718
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000002817    0.000028351   -0.000093580
     17        6           0.000056964    0.000054793   -0.000125469
     18        6          -0.000116753    0.000401550   -0.000026945
     19        7           0.000162438   -0.000338649    0.000123314
     20        6          -0.000276648    0.000149319    0.000018124
     21        7           0.000248218   -0.000146021   -0.000071108
     22       30           0.000743050   -0.000533236    0.000228836
     23        1           0.000034733    0.000006607   -0.000023535
     24        1           0.000027587    0.000054530    0.000017796
     25        1           0.000002559    0.000028263    0.000001706
     26        1           0.000032202    0.000052247   -0.000062469
     27        1           0.000009293    0.000029096    0.000053761
     28        1          -0.000073398   -0.000185405   -0.000114679
     29        1          -0.000009686   -0.000014929   -0.000004872
     30        1          -0.000032021    0.000043074    0.000135532
     31        1           0.000004261   -0.000066446    0.000055815
     32        1           0.000010957   -0.000025757   -0.000016055
     33        1          -0.000035397   -0.000028737   -0.000001337
     34        1           0.000010278   -0.000041143   -0.000055665
     35        1           0.000012333    0.000018217    0.000006916
     36        1          -0.000072776    0.000030055   -0.000258299
     37        1          -0.000008884    0.000004386   -0.000029034
     38        1          -0.000016506    0.000106011    0.000083958
     39        1           0.000002436    0.000000479   -0.000017643
     40        1           0.000001830    0.000003686   -0.000015743
     41        1          -0.000004545    0.000000935   -0.000011788
     42        1           0.000009315    0.000033487    0.000021325
     43        1          -0.000001480    0.000001945    0.000022168
     44        1          -0.000023002   -0.000144195   -0.000042020
     45        1          -0.000015697   -0.000017642   -0.000008021
     46        1          -0.000004932    0.000033856    0.000011434
     47        8          -0.000207360    0.000127809   -0.000855256
     48        1           0.000015056   -0.000032157    0.000337952
     49        1           0.000087503    0.000065442   -0.000017913
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000855256 RMS     0.000199148

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000523974 RMS     0.000096548
 Search for a local minimum.
 Step number  20 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   17   18   19   20
 DE= -3.66D-05 DEPred=-2.21D-05 R= 1.66D+00
 TightC=F SS=  1.41D+00  RLast= 1.26D-01 DXNew= 3.0333D+00 3.7830D-01
 Trust test= 1.66D+00 RLast= 1.26D-01 DXMaxT set to 1.80D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00068   0.00157   0.00219   0.00231   0.00231
     Eigenvalues ---    0.00236   0.00624   0.00833   0.00977   0.00999
     Eigenvalues ---    0.01412   0.01464   0.01474   0.01582   0.01778
     Eigenvalues ---    0.01851   0.01859   0.01871   0.01946   0.01999
     Eigenvalues ---    0.02025   0.02116   0.02198   0.02282   0.02297
     Eigenvalues ---    0.02401   0.02672   0.03061   0.03382   0.03991
     Eigenvalues ---    0.04044   0.04190   0.04458   0.04742   0.05294
     Eigenvalues ---    0.05306   0.05312   0.05356   0.05368   0.05379
     Eigenvalues ---    0.05551   0.05559   0.05571   0.06491   0.06930
     Eigenvalues ---    0.07813   0.09383   0.09426   0.09439   0.09489
     Eigenvalues ---    0.10130   0.11510   0.11812   0.12814   0.12877
     Eigenvalues ---    0.12896   0.13992   0.15626   0.15988   0.15994
     Eigenvalues ---    0.15999   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16001   0.16003   0.16005
     Eigenvalues ---    0.16006   0.16012   0.16024   0.16044   0.16102
     Eigenvalues ---    0.16249   0.16762   0.18902   0.20345   0.22072
     Eigenvalues ---    0.22477   0.22765   0.22782   0.23383   0.23586
     Eigenvalues ---    0.23874   0.24215   0.24730   0.24837   0.25232
     Eigenvalues ---    0.26828   0.27416   0.27612   0.28166   0.31850
     Eigenvalues ---    0.31962   0.32256   0.33710   0.33722   0.33767
     Eigenvalues ---    0.33788   0.33844   0.33912   0.34021   0.34023
     Eigenvalues ---    0.34091   0.34107   0.34182   0.34212   0.34240
     Eigenvalues ---    0.34264   0.34445   0.35741   0.36119   0.36197
     Eigenvalues ---    0.36329   0.36345   0.36417   0.39236   0.39785
     Eigenvalues ---    0.40583   0.42738   0.42895   0.43066   0.45384
     Eigenvalues ---    0.45418   0.45522   0.45557   0.45579   0.46389
     Eigenvalues ---    0.48814   0.49570   0.49733   0.50956   0.53424
     Eigenvalues ---    0.54349   0.55177   0.555561000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    20   19   18   17   16
 RFO step:  Lambda=-6.73735153D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.09566    0.50723   -0.86840    0.08105    0.18446
 Iteration  1 RMS(Cart)=  0.01711572 RMS(Int)=  0.00012613
 Iteration  2 RMS(Cart)=  0.00018350 RMS(Int)=  0.00003426
 Iteration  3 RMS(Cart)=  0.00000005 RMS(Int)=  0.00003426
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39531   0.00009   0.00000   0.00000   0.00000  -6.39531
    Y1       -5.00424   0.00008   0.00000   0.00000   0.00000  -5.00424
    Z1        5.81252   0.00006   0.00000   0.00000   0.00000   5.81252
    X8       -3.86639   0.00001   0.00000   0.00000   0.00000  -3.86639
    Y8        7.95286  -0.00016   0.00000   0.00000   0.00000   7.95286
    Z8        5.10348   0.00011   0.00000   0.00000   0.00000   5.10348
   X15        9.87690   0.00001   0.00000   0.00000   0.00000   9.87690
   Y15        0.52829   0.00001   0.00000   0.00000   0.00000   0.52829
   Z15        4.60239  -0.00014   0.00000   0.00000   0.00000   4.60239
    R1        2.93541  -0.00005   0.00011  -0.00019  -0.00009   2.93532
    R2        2.06935  -0.00004   0.00003  -0.00005  -0.00004   2.06931
    R3        2.07132   0.00006  -0.00010   0.00008   0.00002   2.07134
    R4        2.07415  -0.00001   0.00003   0.00001   0.00002   2.07417
    R5        2.83902   0.00004   0.00005  -0.00004   0.00004   2.83906
    R6        2.06972   0.00003   0.00002   0.00001   0.00003   2.06975
    R7        2.07626  -0.00004  -0.00005   0.00001  -0.00004   2.07622
    R8        2.61725   0.00015  -0.00019   0.00014  -0.00002   2.61723
    R9        2.65288  -0.00014   0.00059  -0.00021   0.00037   2.65325
   R10        2.66535  -0.00012   0.00021  -0.00005   0.00018   2.66553
   R11        2.03789  -0.00001  -0.00001   0.00004   0.00003   2.03792
   R12        2.57568   0.00017  -0.00032   0.00013  -0.00020   2.57548
   R13        1.91717   0.00001  -0.00001   0.00001   0.00000   1.91717
   R14        2.54990  -0.00007   0.00002  -0.00008  -0.00006   2.54984
   R15        2.03779  -0.00003  -0.00001   0.00000  -0.00002   2.03778
   R16        3.85243   0.00026   0.00047   0.00054   0.00105   3.85348
   R17        2.93437  -0.00007   0.00014  -0.00032  -0.00019   2.93418
   R18        2.07188   0.00008  -0.00007   0.00006   0.00002   2.07190
   R19        2.06967  -0.00003   0.00002   0.00000   0.00002   2.06969
   R20        2.07194  -0.00004   0.00007  -0.00012  -0.00008   2.07186
   R21        2.84562  -0.00001  -0.00011   0.00023   0.00012   2.84574
   R22        2.07219   0.00001   0.00000   0.00008   0.00007   2.07227
   R23        2.07450   0.00002  -0.00003   0.00005   0.00002   2.07452
   R24        2.61799   0.00029   0.00016   0.00007   0.00028   2.61827
   R25        2.65026  -0.00033   0.00002  -0.00029  -0.00031   2.64995
   R26        2.66284   0.00005  -0.00056   0.00033  -0.00018   2.66266
   R27        2.03626  -0.00008   0.00004  -0.00009  -0.00005   2.03621
   R28        2.57749   0.00017  -0.00023   0.00024  -0.00003   2.57746
   R29        1.91770   0.00000   0.00004  -0.00003   0.00001   1.91770
   R30        2.55141  -0.00014   0.00042  -0.00029   0.00014   2.55155
   R31        2.03772  -0.00004  -0.00001   0.00001   0.00001   2.03773
   R32        3.84854   0.00052  -0.00096   0.00151   0.00058   3.84912
   R33        2.91671   0.00009  -0.00013   0.00021   0.00008   2.91680
   R34        2.07298   0.00000   0.00007  -0.00005   0.00001   2.07300
   R35        2.07315  -0.00001  -0.00002  -0.00004  -0.00006   2.07309
   R36        2.06814  -0.00001  -0.00002   0.00003   0.00001   2.06815
   R37        2.84399   0.00003  -0.00005   0.00008   0.00002   2.84400
   R38        2.07807  -0.00002  -0.00004  -0.00005  -0.00008   2.07799
   R39        2.07800  -0.00001   0.00008  -0.00001   0.00007   2.07807
   R40        2.61699   0.00006  -0.00005   0.00010   0.00003   2.61702
   R41        2.65399   0.00000   0.00016   0.00003   0.00019   2.65417
   R42        2.66733  -0.00012  -0.00014  -0.00012  -0.00028   2.66705
   R43        2.03698  -0.00005  -0.00002  -0.00006  -0.00008   2.03690
   R44        2.57851   0.00017  -0.00020   0.00019  -0.00001   2.57850
   R45        1.91796  -0.00001   0.00000   0.00000  -0.00001   1.91795
   R46        2.54852  -0.00017   0.00020  -0.00014   0.00006   2.54858
   R47        2.03790  -0.00002  -0.00001  -0.00001  -0.00001   2.03788
   R48        3.85561   0.00002  -0.00005  -0.00055  -0.00061   3.85499
   R49        3.93040   0.00051   0.00690   0.00054   0.00744   3.93784
   R50        1.84771  -0.00010   0.00003  -0.00010  -0.00008   1.84763
   R51        1.84711   0.00003  -0.00017  -0.00013  -0.00030   1.84680
    A1        1.91608  -0.00001   0.00003  -0.00008  -0.00004   1.91604
    A2        1.94166   0.00001  -0.00022   0.00019  -0.00004   1.94162
    A3        1.95434   0.00001   0.00002   0.00008   0.00011   1.95445
    A4        1.88513   0.00001   0.00004   0.00006   0.00009   1.88522
    A5        1.87468   0.00001   0.00002  -0.00007  -0.00003   1.87465
    A6        1.88939  -0.00002   0.00012  -0.00019  -0.00009   1.88930
    A7        1.96570   0.00005  -0.00014  -0.00002  -0.00009   1.96561
    A8        1.91187   0.00001  -0.00017   0.00013  -0.00004   1.91182
    A9        1.91375  -0.00003   0.00009   0.00007   0.00011   1.91387
   A10        1.89297  -0.00008   0.00070  -0.00061   0.00008   1.89305
   A11        1.91949   0.00002  -0.00046   0.00031  -0.00017   1.91933
   A12        1.85675   0.00003  -0.00001   0.00013   0.00013   1.85687
   A13        2.30821  -0.00032   0.00148  -0.00088   0.00064   2.30885
   A14        2.14736   0.00031  -0.00128   0.00064  -0.00067   2.14669
   A15        1.82660   0.00002  -0.00017   0.00013  -0.00005   1.82655
   A16        1.91424   0.00002   0.00017  -0.00019  -0.00001   1.91422
   A17        2.23328  -0.00010   0.00018  -0.00024  -0.00004   2.23323
   A18        2.13562   0.00008  -0.00036   0.00039   0.00003   2.13565
   A19        1.91284  -0.00007  -0.00003   0.00000  -0.00003   1.91281
   A20        2.18210   0.00003  -0.00036   0.00012  -0.00025   2.18186
   A21        2.18823   0.00005   0.00040  -0.00013   0.00028   2.18850
   A22        1.91158   0.00006   0.00019  -0.00010   0.00011   1.91169
   A23        2.17114  -0.00009   0.00037  -0.00024   0.00013   2.17127
   A24        2.20044   0.00003  -0.00057   0.00035  -0.00023   2.20021
   A25        1.85946  -0.00003  -0.00016   0.00018   0.00000   1.85946
   A26        2.20458   0.00023  -0.00011   0.00112   0.00109   2.20567
   A27        2.21316  -0.00021   0.00013  -0.00166  -0.00156   2.21160
   A28        1.94079   0.00005  -0.00003   0.00032   0.00027   1.94107
   A29        1.91709  -0.00001  -0.00007   0.00000  -0.00007   1.91702
   A30        1.94545   0.00001   0.00002  -0.00012  -0.00008   1.94538
   A31        1.88326  -0.00002   0.00006  -0.00019  -0.00015   1.88311
   A32        1.89089  -0.00003   0.00003  -0.00005  -0.00002   1.89087
   A33        1.88435   0.00000  -0.00001   0.00004   0.00004   1.88439
   A34        1.96692   0.00012   0.00007   0.00052   0.00059   1.96751
   A35        1.90689   0.00002   0.00003  -0.00005   0.00000   1.90690
   A36        1.91216  -0.00005  -0.00001  -0.00020  -0.00024   1.91192
   A37        1.90551  -0.00009  -0.00022   0.00002  -0.00020   1.90530
   A38        1.91381  -0.00002   0.00019  -0.00027  -0.00008   1.91373
   A39        1.85517   0.00002  -0.00006  -0.00005  -0.00011   1.85506
   A40        2.29880  -0.00008  -0.00058   0.00017  -0.00033   2.29847
   A41        2.15824  -0.00004   0.00064  -0.00017   0.00039   2.15863
   A42        1.82546   0.00013  -0.00002   0.00008   0.00007   1.82553
   A43        1.91529  -0.00011   0.00017  -0.00035  -0.00018   1.91511
   A44        2.23382   0.00012  -0.00041   0.00051   0.00011   2.23393
   A45        2.13383  -0.00001   0.00015  -0.00011   0.00004   2.13387
   A46        1.91487  -0.00012  -0.00015   0.00026   0.00011   1.91497
   A47        2.17988   0.00007   0.00000  -0.00002  -0.00002   2.17986
   A48        2.18841   0.00005   0.00015  -0.00022  -0.00007   2.18834
   A49        1.90901   0.00017   0.00016  -0.00036  -0.00015   1.90886
   A50        2.16813  -0.00021   0.00029  -0.00032  -0.00005   2.16807
   A51        2.20600   0.00004  -0.00046   0.00068   0.00020   2.20620
   A52        1.86015  -0.00007  -0.00018   0.00038   0.00015   1.86030
   A53        2.16347   0.00004   0.00175   0.00001   0.00179   2.16527
   A54        2.25572   0.00002  -0.00053  -0.00005  -0.00083   2.25488
   A55        1.94656  -0.00002   0.00005  -0.00006   0.00000   1.94656
   A56        1.94647  -0.00001   0.00010  -0.00006   0.00004   1.94651
   A57        1.91646   0.00000  -0.00001  -0.00003  -0.00004   1.91641
   A58        1.89890   0.00001  -0.00010   0.00008  -0.00001   1.89889
   A59        1.87593   0.00001  -0.00030  -0.00003  -0.00033   1.87560
   A60        1.87685   0.00001   0.00024   0.00010   0.00034   1.87719
   A61        1.96868  -0.00001  -0.00001   0.00005   0.00001   1.96870
   A62        1.91062  -0.00002   0.00033  -0.00026   0.00009   1.91070
   A63        1.90951   0.00000  -0.00023   0.00008  -0.00015   1.90935
   A64        1.90781   0.00003   0.00016  -0.00001   0.00015   1.90796
   A65        1.90732   0.00001  -0.00028   0.00021  -0.00006   1.90726
   A66        1.85653   0.00000   0.00005  -0.00009  -0.00004   1.85649
   A67        2.30117  -0.00008   0.00023  -0.00020   0.00000   2.30117
   A68        2.15597   0.00008  -0.00026   0.00018  -0.00006   2.15592
   A69        1.82604   0.00000   0.00003   0.00002   0.00005   1.82610
   A70        1.91469  -0.00001  -0.00002  -0.00009  -0.00011   1.91458
   A71        2.23391   0.00005   0.00013   0.00025   0.00037   2.23428
   A72        2.13435  -0.00004  -0.00007  -0.00013  -0.00020   2.13415
   A73        1.91313  -0.00007  -0.00002  -0.00003  -0.00006   1.91308
   A74        2.18348   0.00005  -0.00011   0.00008  -0.00003   2.18345
   A75        2.18657   0.00002   0.00013  -0.00005   0.00009   2.18665
   A76        1.91099   0.00000  -0.00003  -0.00009  -0.00013   1.91086
   A77        2.16648   0.00001   0.00026   0.00005   0.00031   2.16679
   A78        2.20572  -0.00001  -0.00023   0.00004  -0.00018   2.20553
   A79        1.85991   0.00008   0.00004   0.00019   0.00024   1.86015
   A80        2.11486  -0.00011   0.00189  -0.00047   0.00140   2.11625
   A81        2.30837   0.00003  -0.00199   0.00024  -0.00170   2.30667
   A82        1.96484  -0.00026  -0.00220   0.00034  -0.00181   1.96304
   A83        1.92840   0.00008  -0.00331   0.00059  -0.00277   1.92564
   A84        1.81492   0.00015   0.00274  -0.00454  -0.00184   1.81308
   A85        1.95619   0.00014   0.00099  -0.00030   0.00064   1.95683
   A86        1.86042  -0.00002   0.00153   0.00489   0.00637   1.86679
   A87        1.93282  -0.00011   0.00066  -0.00117  -0.00045   1.93236
   A88        2.16248  -0.00036   0.00055  -0.00429  -0.00374   2.15874
   A89        2.17526   0.00014  -0.00201   0.00436   0.00236   2.17761
   A90        1.93503   0.00022   0.00009   0.00061   0.00071   1.93574
    D1        3.11937  -0.00003   0.00106  -0.00067   0.00038   3.11975
    D2        1.01113   0.00003   0.00038   0.00003   0.00038   1.01151
    D3       -1.02035   0.00001   0.00044  -0.00023   0.00019  -1.02016
    D4        1.03371  -0.00004   0.00113  -0.00082   0.00032   1.03403
    D5       -1.07453   0.00002   0.00045  -0.00012   0.00031  -1.07422
    D6       -3.10600   0.00000   0.00051  -0.00038   0.00012  -3.10588
    D7       -1.08316  -0.00002   0.00112  -0.00076   0.00039  -1.08276
    D8        3.09179   0.00004   0.00044  -0.00006   0.00039   3.09218
    D9        1.06032   0.00001   0.00049  -0.00033   0.00020   1.06051
   D10       -1.89278   0.00007   0.00564  -0.00489   0.00070  -1.89208
   D11        1.19273   0.00001   0.00648  -0.00790  -0.00145   1.19127
   D12        0.22624   0.00006   0.00582  -0.00517   0.00064   0.22688
   D13       -2.97143   0.00000   0.00666  -0.00818  -0.00152  -2.97295
   D14        2.25015   0.00006   0.00596  -0.00519   0.00074   2.25090
   D15       -0.94752   0.00000   0.00679  -0.00820  -0.00141  -0.94894
   D16        3.08407   0.00004   0.00056   0.00013   0.00073   3.08481
   D17       -0.06867  -0.00012   0.00218  -0.00364  -0.00146  -0.07013
   D18       -0.00893   0.00008  -0.00013   0.00272   0.00262  -0.00630
   D19        3.12151  -0.00007   0.00149  -0.00105   0.00043   3.12194
   D20       -3.09395   0.00002  -0.00044  -0.00038  -0.00086  -3.09480
   D21        0.05304   0.00002  -0.00135   0.00071  -0.00065   0.05238
   D22        0.00475  -0.00004   0.00026  -0.00272  -0.00248   0.00227
   D23       -3.13146  -0.00004  -0.00065  -0.00162  -0.00227  -3.13373
   D24        0.00996  -0.00010  -0.00004  -0.00177  -0.00185   0.00811
   D25       -3.02036  -0.00004   0.00092   0.00169   0.00257  -3.01778
   D26       -3.12123   0.00005  -0.00155   0.00175   0.00020  -3.12102
   D27        0.13165   0.00011  -0.00059   0.00522   0.00462   0.13627
   D28        0.00135  -0.00002  -0.00029   0.00172   0.00143   0.00278
   D29       -3.13270  -0.00004   0.00018  -0.00063  -0.00041  -3.13311
   D30        3.13753  -0.00002   0.00061   0.00063   0.00122   3.13875
   D31        0.00348  -0.00003   0.00109  -0.00172  -0.00062   0.00286
   D32       -0.00680   0.00007   0.00021   0.00001   0.00024  -0.00657
   D33        3.02279   0.00005  -0.00082  -0.00324  -0.00398   3.01881
   D34        3.12709   0.00009  -0.00028   0.00241   0.00212   3.12921
   D35       -0.12650   0.00006  -0.00130  -0.00085  -0.00210  -0.12859
   D36        0.83115  -0.00008   0.00021  -0.00467  -0.00443   0.82672
   D37        3.03300  -0.00002  -0.00286  -0.00435  -0.00713   3.02587
   D38       -1.17564  -0.00003  -0.00203  -0.00799  -0.01004  -1.18568
   D39       -2.17709  -0.00002   0.00141  -0.00068   0.00071  -2.17638
   D40        0.02476   0.00003  -0.00167  -0.00036  -0.00199   0.02277
   D41        2.09930   0.00003  -0.00084  -0.00400  -0.00490   2.09440
   D42       -1.05778   0.00001  -0.00212   0.00250   0.00035  -1.05743
   D43        1.06371  -0.00001  -0.00233   0.00283   0.00049   1.06420
   D44        3.08955   0.00000  -0.00240   0.00263   0.00022   3.08977
   D45       -3.14121   0.00002  -0.00213   0.00254   0.00041  -3.14080
   D46       -1.01972  -0.00001  -0.00234   0.00287   0.00055  -1.01917
   D47        1.00612   0.00000  -0.00241   0.00267   0.00029   1.00640
   D48        1.05422   0.00001  -0.00208   0.00257   0.00046   1.05468
   D49       -3.10747  -0.00001  -0.00229   0.00290   0.00060  -3.10688
   D50       -1.08163   0.00000  -0.00236   0.00270   0.00033  -1.08130
   D51        1.20596   0.00004   0.00146  -0.00719  -0.00568   1.20028
   D52       -1.88964  -0.00001   0.00000  -0.01005  -0.01001  -1.89965
   D53       -0.91631   0.00001   0.00153  -0.00748  -0.00594  -0.92225
   D54        2.27127  -0.00005   0.00007  -0.01034  -0.01026   2.26101
   D55       -2.94229   0.00004   0.00163  -0.00728  -0.00564  -2.94794
   D56        0.24529  -0.00001   0.00017  -0.01015  -0.00997   0.23532
   D57       -3.10258   0.00007   0.00015  -0.00064  -0.00048  -3.10306
   D58        0.01514   0.00012  -0.00370   0.00180  -0.00188   0.01325
   D59       -0.00054   0.00011   0.00142   0.00182   0.00325   0.00271
   D60        3.11718   0.00016  -0.00243   0.00426   0.00184   3.11902
   D61        3.10770  -0.00015  -0.00016  -0.00024  -0.00041   3.10729
   D62       -0.04151   0.00000   0.00091   0.00184   0.00275  -0.03875
   D63        0.00157  -0.00019  -0.00127  -0.00245  -0.00374  -0.00216
   D64        3.13556  -0.00004  -0.00019  -0.00038  -0.00057   3.13499
   D65       -0.00068   0.00000  -0.00107  -0.00055  -0.00163  -0.00230
   D66        3.05439  -0.00003   0.00860   0.00315   0.01180   3.06619
   D67       -3.12002  -0.00005   0.00252  -0.00284  -0.00032  -3.12034
   D68       -0.06495  -0.00008   0.01220   0.00087   0.01310  -0.05185
   D69       -0.00208   0.00020   0.00065   0.00222   0.00288   0.00081
   D70       -3.13328   0.00010   0.00175   0.00167   0.00343  -3.12985
   D71       -3.13601   0.00005  -0.00043   0.00013  -0.00030  -3.13632
   D72        0.01597  -0.00004   0.00067  -0.00042   0.00025   0.01622
   D73        0.00167  -0.00012   0.00025  -0.00102  -0.00078   0.00089
   D74       -3.04724  -0.00009  -0.01035  -0.00500  -0.01531  -3.06255
   D75        3.13259  -0.00003  -0.00087  -0.00046  -0.00135   3.13124
   D76        0.08368   0.00000  -0.01148  -0.00444  -0.01587   0.06780
   D77       -0.12394   0.00002  -0.00174  -0.00059  -0.00227  -0.12620
   D78       -2.31073   0.00000   0.00371  -0.00140   0.00236  -2.30837
   D79        1.85516   0.00006   0.00139  -0.00300  -0.00167   1.85348
   D80        2.91051  -0.00002   0.01034   0.00403   0.01444   2.92495
   D81        0.72372  -0.00004   0.01579   0.00321   0.01906   0.74278
   D82       -1.39358   0.00002   0.01347   0.00162   0.01503  -1.37855
   D83       -1.06433   0.00000  -0.00049  -0.00035  -0.00083  -1.06517
   D84        3.09059  -0.00001  -0.00091  -0.00019  -0.00110   3.08949
   D85        1.06251   0.00001  -0.00103   0.00002  -0.00101   1.06150
   D86        1.06269   0.00000  -0.00050  -0.00032  -0.00082   1.06188
   D87       -1.06557  -0.00001  -0.00093  -0.00016  -0.00109  -1.06665
   D88       -3.09364   0.00000  -0.00104   0.00004  -0.00100  -3.09464
   D89        3.14131   0.00000  -0.00014  -0.00025  -0.00039   3.14092
   D90        1.01305  -0.00001  -0.00057  -0.00009  -0.00066   1.01239
   D91       -1.01503   0.00001  -0.00068   0.00012  -0.00057  -1.01560
   D92        0.04136   0.00001   0.01205   0.00558   0.01762   0.05897
   D93       -3.10287   0.00003   0.01009   0.00762   0.01770  -3.08516
   D94        2.17120  -0.00001   0.01258   0.00527   0.01784   2.18905
   D95       -0.97302   0.00002   0.01062   0.00732   0.01793  -0.95509
   D96       -2.08672   0.00001   0.01256   0.00529   0.01784  -2.06887
   D97        1.05224   0.00003   0.01061   0.00733   0.01793   1.07017
   D98        3.13998  -0.00001  -0.00066   0.00048  -0.00018   3.13980
   D99        0.02181  -0.00007  -0.00261  -0.00101  -0.00363   0.01818
   D100       0.00066  -0.00003   0.00103  -0.00128  -0.00026   0.00040
   D101      -3.11751  -0.00009  -0.00093  -0.00277  -0.00371  -3.12122
   D102       3.14158   0.00008   0.00109   0.00010   0.00119  -3.14042
   D103       0.00268  -0.00001   0.00108  -0.00110  -0.00002   0.00266
   D104      -0.00204   0.00010  -0.00042   0.00167   0.00126  -0.00079
   D105      -3.14094   0.00001  -0.00043   0.00048   0.00005  -3.14090
   D106       0.00095  -0.00004  -0.00127   0.00044  -0.00083   0.00013
   D107       3.13390  -0.00002  -0.00206  -0.00378  -0.00588   3.12802
   D108       3.12071   0.00002   0.00055   0.00184   0.00240   3.12311
   D109      -0.02953   0.00004  -0.00024  -0.00239  -0.00266  -0.03219
   D110       0.00275  -0.00013  -0.00037  -0.00147  -0.00184   0.00091
   D111      -3.13825  -0.00005  -0.00057  -0.00047  -0.00105  -3.13930
   D112      -3.14154  -0.00005  -0.00036  -0.00028  -0.00063   3.14101
   D113       0.00064   0.00003  -0.00056   0.00073   0.00016   0.00080
   D114      -0.00225   0.00010   0.00099   0.00063   0.00162  -0.00063
   D115      -3.13384   0.00008   0.00194   0.00552   0.00742  -3.12642
   D116       3.13874   0.00003   0.00119  -0.00040   0.00081   3.13954
   D117       0.00714   0.00000   0.00215   0.00449   0.00661   0.01375
   D118      -1.10075   0.00000  -0.01110  -0.01093  -0.02206  -1.12281
   D119       1.10594  -0.00017  -0.01585  -0.01026  -0.02611   1.07982
   D120      -3.10215  -0.00017  -0.01288  -0.00506  -0.01794  -3.12009
   D121       2.02965   0.00003  -0.01216  -0.01640  -0.02858   2.00107
   D122      -2.04685  -0.00014  -0.01690  -0.01573  -0.03263  -2.07948
   D123       0.02824  -0.00014  -0.01393  -0.01053  -0.02446   0.00379
   D124      -0.60972  -0.00007   0.00977   0.02560   0.03547  -0.57425
   D125       2.36302  -0.00008  -0.00109   0.03116   0.03017   2.39319
   D126      -2.68926   0.00016   0.01053   0.02519   0.03554  -2.65373
   D127       0.28347   0.00015  -0.00033   0.03075   0.03023   0.31371
   D128       1.46180   0.00006   0.00773   0.02314   0.03096   1.49276
   D129      -1.84865   0.00005  -0.00313   0.02870   0.02566  -1.82299
         Item               Value     Threshold  Converged?
 Maximum Force            0.000526     0.000450     NO 
 RMS     Force            0.000097     0.000300     YES
 Maximum Displacement     0.138169     0.001800     NO 
 RMS     Displacement     0.017115     0.001200     NO 
 Predicted change in Energy=-2.009696D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384250   -2.648132    3.075852
      2          6           0       -3.286110   -2.997317    1.565490
      3          6           0       -2.026060   -2.478260    0.933069
      4          6           0       -1.788876   -1.450797    0.035168
      5          7           0       -0.751955   -2.979867    1.243512
      6          6           0        0.194976   -2.276693    0.560633
      7          7           0       -0.401726   -1.325834   -0.188012
      8          6           0       -2.046003    4.208473    2.700645
      9          6           0       -2.301663    4.406949    1.182049
     10          6           0       -1.352728    3.613030    0.323592
     11          6           0       -1.221573    2.249960    0.112571
     12          7           0       -0.324808    4.188842   -0.436831
     13          6           0        0.384921    3.209682   -1.067581
     14          7           0       -0.137004    2.004841   -0.752851
     15          6           0        5.226630    0.279561    2.435481
     16          6           0        5.698796    0.030070    0.987306
     17          6           0        4.559870   -0.035446    0.005715
     18          6           0        3.195638    0.146049    0.159956
     19          7           0        4.727959   -0.317950   -1.359802
     20          6           0        3.514211   -0.304435   -1.983064
     21          7           0        2.549689   -0.022889   -1.083463
     22         30           0        0.523878    0.144793   -1.255132
     23          1           0       -4.327064   -3.027667    3.483464
     24          1           0       -3.357951   -1.564022    3.235428
     25          1           0       -2.569806   -3.100791    3.655953
     26          1           0       -4.142777   -2.569130    1.034099
     27          1           0       -3.351599   -4.086000    1.432845
     28          1           0       -2.511954   -0.820533   -0.457699
     29          1           0       -0.568454   -3.751569    1.876017
     30          1           0        1.254711   -2.468002    0.617113
     31          1           0       -2.171188    3.158415    2.990143
     32          1           0       -2.760261    4.804389    3.278789
     33          1           0       -1.034949    4.525705    2.982049
     34          1           0       -3.331612    4.112713    0.947200
     35          1           0       -2.221463    5.472954    0.932365
     36          1           0       -1.810957    1.453469    0.535972
     37          1           0       -0.142900    5.184708   -0.507461
     38          1           0        1.234896    3.392022   -1.705599
     39          1           0        4.696731    1.235693    2.527065
     40          1           0        4.568952   -0.524340    2.788585
     41          1           0        6.090847    0.317474    3.105887
     42          1           0        6.270299   -0.908404    0.944574
     43          1           0        6.391930    0.828995    0.686388
     44          1           0        2.656860    0.397387    1.059052
     45          1           0        5.617178   -0.504782   -1.811995
     46          1           0        3.371777   -0.494149   -3.035049
     47          8           0       -0.081067   -0.205659   -3.218167
     48          1           0       -0.257545   -1.096493   -3.580403
     49          1           0       -0.357424    0.488198   -3.848467
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553305   0.000000
     3  C    2.542649   1.502366   0.000000
     4  C    3.636563   2.641083   1.384977   0.000000
     5  N    3.224360   2.554587   1.404040   2.207568   0.000000
     6  C    4.390348   3.694183   2.261047   2.212213   1.362884
     7  N    4.614838   3.766735   2.285469   1.410536   2.215343
     8  C    6.996050   7.399314   6.916438   6.260848   7.447820
     9  C    7.384623   7.479259   6.895219   5.990950   7.547875
    10  C    7.134716   6.998354   6.158624   5.090752   6.683821
    11  C    6.119601   5.822989   4.865848   3.744787   5.371281
    12  N    8.273050   8.026175   7.015778   5.845666   7.375391
    13  C    8.104855   7.677002   6.493697   5.259421   6.704039
    14  N    6.844979   6.349264   5.148694   3.910382   5.404715
    15  C    9.117496   9.163054   7.903438   7.613999   6.912896
    16  C    9.697243   9.498837   8.122072   7.691864   7.123029
    17  C    8.908474   8.530239   7.085322   6.504664   6.198164
    18  C    7.720417   7.339574   5.894984   5.235540   5.150625
    19  N    9.534816   8.942127   7.452581   6.760061   6.625141
    20  C    8.869855   8.129466   6.627514   5.788795   5.980711
    21  N    7.707362   7.065459   5.570702   4.702489   5.005934
    22  Zn   6.467713   5.687246   4.262723   3.091862   4.199341
    23  H    1.095030   2.182460   3.478647   4.562857   4.219132
    24  H    1.096107   2.201861   2.812584   3.566018   3.572613
    25  H    1.097605   2.212201   2.845576   4.054925   3.023090
    26  H    2.179532   1.095262   2.121074   2.790946   3.422022
    27  H    2.183576   1.098688   2.142816   3.367477   2.831524
    28  H    4.072715   3.070993   2.217744   1.078421   3.264114
    29  H    3.253596   2.837424   2.152925   3.189312   1.014525
    30  H    5.253362   4.668902   3.295966   3.261409   2.163582
    31  H    5.932525   6.416052   6.002060   5.488431   6.537847
    32  H    7.481351   8.004907   7.686250   7.112807   8.292785
    33  H    7.549301   7.979362   7.364519   6.706049   7.709487
    34  H    7.088227   7.137008   6.719047   5.845039   7.552954
    35  H    8.479307   8.560363   7.953614   6.995028   8.585246
    36  H    5.074384   4.800571   3.957581   2.947211   4.612652
    37  H    9.203253   9.006799   8.021377   6.858106   8.372403
    38  H    8.982330   8.483111   7.215026   5.968782   7.296972
    39  H    8.982624   9.086735   7.844118   7.449153   7.007612
    40  H    8.236896   8.325478   7.124249   6.990108   6.060438
    41  H    9.928403  10.064192   8.855587   8.639799   7.820794
    42  H   10.038891   9.801737   8.443586   8.128439   7.327508
    43  H   10.647707  10.444038   9.047725   8.517460   8.114980
    44  H    7.059581   6.862899   5.496813   4.922265   4.802071
    45  H   10.464737   9.843204   8.357576   7.691333   7.485187
    46  H    9.360911   8.471025   6.987080   6.080604   6.441276
    47  O    7.516074   6.399143   5.116685   3.879583   5.296499
    48  H    7.515957   6.266223   5.040670   3.942443   5.202086
    49  H    8.181958   7.073680   5.869182   4.570709   6.173442
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349316   0.000000
     8  C    7.187420   6.455737   0.000000
     9  C    7.161734   6.192869   1.552704   0.000000
    10  C    6.094293   5.055543   2.546677   1.505900   0.000000
    11  C    4.764238   3.680870   3.348669   2.638746   1.385529
    12  N    6.562641   5.520823   3.578639   2.564430   1.402292
    13  C    5.726034   4.686508   4.594181   3.702974   2.262183
    14  N    4.490767   3.388586   4.519613   3.768250   2.285385
    15  C    5.947019   6.413922   8.270299   8.676498   7.672030
    16  C    5.982913   6.358947   8.965293   9.121531   7.937386
    17  C    4.937958   5.130308   8.301267   8.258284   6.954943
    18  C    3.877396   3.902377   7.101633   7.029955   5.721396
    19  N    5.298366   5.357479   9.102873   8.843148   7.433786
    20  C    4.623584   4.427192   8.556836   8.126467   6.659901
    21  N    3.650665   3.348185   7.303717   6.949217   5.516209
    22  Zn   3.044466   2.039174   6.226231   5.664760   4.247668
    23  H    5.436520   5.637752   7.627435   8.041907   7.932863
    24  H    4.503967   4.529453   5.943811   6.401922   6.269097
    25  H    4.231330   4.756796   7.390015   7.909378   7.593504
    26  H    4.373304   4.127324   7.287642   7.216458   6.819699
    27  H    4.075848   4.352866   8.491771   8.561277   8.031251
    28  H    3.238035   2.186579   5.956774   5.482661   4.648731
    29  H    2.118565   3.189389   8.137901   8.369410   7.567194
    30  H    1.078345   2.167154   7.733766   7.760921   6.622978
    31  H    6.406376   5.774093   1.096404   2.201151   2.826137
    32  H    8.140241   7.427047   1.095231   2.182794   3.483343
    33  H    7.324519   6.685115   1.096382   2.204238   2.828666
    34  H    7.308267   6.280982   2.176357   1.096596   2.134140
    35  H    8.126155   7.126725   2.180943   1.097789   2.141173
    36  H    4.235384   3.199158   3.511567   3.062883   2.217833
    37  H    7.545031   6.523511   3.855746   2.849493   2.150466
    38  H    6.192865   5.219173   5.553907   4.677161   3.295794
    39  H    6.039000   6.318807   7.371025   7.800221   6.863161
    40  H    5.212119   5.848945   8.134180   8.608364   7.632845
    41  H    6.925988   7.463492   9.028423   9.532008   8.602828
    42  H    6.239325   6.780332   9.921043  10.088999   8.884791
    43  H    6.932774   7.180642   9.310038   9.414138   8.237851
    44  H    3.668788   3.725534   6.271851   6.377983   5.192115
    45  H    6.178132   6.287977  10.064941   9.787617   8.372377
    46  H    5.118443   4.799650   9.185052   8.601895   7.104247
    47  O    4.317952   3.246453   7.640541   6.750489   5.361302
    48  H    4.329645   3.403191   8.413846   7.559579   6.214515
    49  H    5.233539   4.085537   7.718977   6.666541   5.306720
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.205742   0.000000
    13  C    2.212385   1.363934   0.000000
    14  N    1.409017   2.214724   1.350223   0.000000
    15  C    7.131460   7.372321   6.655765   6.473841   0.000000
    16  C    7.320149   7.457033   6.524550   6.401907   1.543502
    17  C    6.217683   6.473062   5.395647   5.176757   2.539205
    18  C    4.892898   5.393874   4.335069   3.923624   3.052994
    19  N    6.645223   6.833265   5.602817   5.425091   3.874257
    20  C    5.774450   6.108882   4.793702   4.491943   4.774618
    21  N    4.562758   5.139995   3.890500   3.382205   4.431756
    22  Zn   3.057604   4.212389   3.073765   2.036868   5.979520
    23  H    6.990017   9.135906   9.045404   7.799301  10.164109
    24  H    5.372412   7.468661   7.437286   6.246411   8.816675
    25  H    6.557730   8.656191   8.418090   7.171021   8.584914
    26  H    5.710190   7.900045   7.636214   6.337240   9.892659
    27  H    6.813555   9.007229   8.569754   7.225596   9.677263
    28  H    3.379086   5.466067   5.000647   3.702735   8.334650
    29  H    6.289250   8.273981   7.617920   6.342977   7.081385
    30  H    5.352169   6.922374   5.985885   4.880573   5.160592
    31  H    3.163461   4.026792   4.795982   4.413461   7.957585
    32  H    4.349437   4.485105   5.596981   5.565345   9.218225
    33  H    3.667117   3.508065   4.488591   4.594620   7.585239
    34  H    2.935765   3.310922   4.322895   4.187937   9.494817
    35  H    3.472684   2.668509   3.989414   4.383233   9.203520
    36  H    1.077516   3.261480   3.236903   2.183390   7.383348
    37  H    3.187589   1.014804   2.119684   3.189327   7.845587
    38  H    3.262559   2.162723   1.078319   2.171200   6.539870
    39  H    6.471851   6.536178   5.950615   5.891895   1.096982
    40  H    6.956147   7.521056   6.805811   6.409723   1.097032
    41  H    8.134244   8.288484   7.638081   7.518190   1.094418
    42  H    8.172860   8.449002   7.459562   7.240288   2.173317
    43  H    7.766199   7.593732   6.695389   6.788299   2.172355
    44  H    4.401148   5.050063   4.194434   3.697644   2.917560
    45  H    7.619783   7.695998   6.459715   6.366365   4.336909
    46  H    6.207778   6.507371   5.148845   4.874928   5.828019
    47  O    4.292392   5.206427   4.062846   3.311680   7.769866
    48  H    5.076037   6.149905   5.026945   4.198554   8.255941
    49  H    4.420450   5.033398   3.961171   3.454219   8.409114
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.504980   0.000000
    18  C    2.638893   1.384867   0.000000
    19  N    2.563700   1.404528   2.207480   0.000000
    20  C    3.702351   2.262963   2.212907   1.364486   0.000000
    21  N    3.769318   2.286327   1.411340   2.215465   1.348649
    22  Zn   5.641051   4.232192   3.023372   4.230767   3.110271
    23  H   10.774898  10.001286   8.815284  10.620416   9.939040
    24  H    9.466776   8.686742   7.438576   9.383538   8.720427
    25  H    9.235461   8.576296   7.483603   9.282207   8.754050
    26  H   10.179125   9.122126   7.873288   9.459838   8.535900
    27  H    9.952396   9.001945   7.899165   9.342180   8.550323
    28  H    8.380214   7.130344   5.821718   7.313188   6.237609
    29  H    7.373535   6.603583   5.683721   7.093113   6.591161
    30  H    5.111487   4.149122   3.287774   4.538102   4.067836
    31  H    8.702559   8.025876   6.774004   8.865967   8.309506
    32  H    9.980012   9.365966   8.179241  10.189619   9.651745
    33  H    8.338648   7.807987   6.711443   8.690442   8.287186
    34  H    9.910491   8.964881   7.678488   9.482074   8.658114
    35  H    9.610333   8.785649   7.636591   9.331831   8.647306
    36  H    7.656771   6.563952   5.188133   7.034864   6.147616
    37  H    7.932845   7.044814   6.081066   7.398041   6.758887
    38  H    6.203294   5.072630   4.226245   5.107344   4.351558
    39  H    2.197389   2.826965   3.007293   4.185991   4.910358
    40  H    2.197390   2.825503   3.040576   4.156560   4.891776
    41  H    2.173635   3.475559   4.134021   4.712070   5.737878
    42  H    1.099625   2.137541   3.343805   2.835066   4.065939
    43  H    1.099667   2.137058   3.310563   2.875965   4.085573
    44  H    3.064872   2.217726   1.077881   3.263742   3.237604
    45  H    2.851108   2.154588   3.189988   1.014936   2.119404
    46  H    4.676447   3.296698   3.263270   2.162574   1.078402
    47  O    7.151809   5.653377   4.719344   5.156826   3.802796
    48  H    7.590198   6.098651   5.240102   5.512934   4.171929
    49  H    7.763528   6.269665   5.367380   5.718780   4.370074
                   21         22         23         24         25
    21  N    0.000000
    22  Zn   2.039975   0.000000
    23  H    8.784944   7.486683   0.000000
    24  H    7.478510   6.176874   1.772839   0.000000
    25  H    7.625271   6.650071   1.767218   1.777547   0.000000
    26  H    7.467028   5.863755   2.498720   2.544021   3.103388
    27  H    7.593805   6.335941   2.505322   3.099955   2.554221
    28  H    5.162175   3.283905   4.868144   3.861046   4.703728
    29  H    5.690728   5.116534   4.151514   3.796664   2.756282
    30  H    3.247692   3.296379   6.299635   5.380465   4.925637
    31  H    7.000117   5.862394   6.569534   4.875447   6.307127
    32  H    8.398061   7.283807   7.989860   6.396544   7.916464
    33  H    7.075855   6.290948   8.254869   6.522676   7.808544
    34  H    7.471044   5.954784   7.642551   6.120621   7.742889
    35  H    7.551937   6.380544   9.121525   7.490977   9.002687
    36  H    4.880311   3.220580   5.924448   4.334225   5.572379
    37  H    5.890746   5.138517  10.043795   8.360092   9.585060
    38  H    3.711786   3.354544   9.953601   8.370804   9.240055
    39  H    4.385172   5.736531  10.025957   8.556757   8.537098
    40  H    4.395638   5.758647   9.267611   8.007272   7.638867
    41  H    5.496025   7.073856  10.948306   9.635174   9.327057
    42  H    4.328973   6.242538  11.101412   9.918722   9.502925
    43  H    4.315194   6.218655  11.730060  10.357814  10.226155
    44  H    2.185975   3.157351   8.147636   6.690418   6.804350
    45  H    3.189431   5.164664  11.545336  10.351397  10.181573
    46  H    2.169470   3.418608  10.401051   9.260278   9.320219
    47  O    3.392822   2.083814   8.420456   7.364239   7.863150
    48  H    3.907416   2.749236   8.377866   7.502444   7.856756
    49  H    4.044473   2.760436   9.048567   7.962182   8.607659
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.756661   0.000000
    28  H    2.818268   3.865545   0.000000
    29  H    3.857820   2.837982   4.220711   0.000000
    30  H    5.414516   4.949892   4.249370   2.560530   0.000000
    31  H    6.365378   7.503339   5.275962   7.180384   7.001759
    32  H    7.830630   9.099242   6.757422   8.942942   8.723084
    33  H    7.986850   9.051429   6.526536   8.363862   7.729644
    34  H    6.731461   8.213109   5.194468   8.387174   8.028021
    35  H    8.269033   9.638532   6.451716   9.418851   8.674212
    36  H    4.676197   5.819251   2.578733   5.516517   4.978236
    37  H    8.859877  10.000329   6.455836   9.258462   7.860150
    38  H    8.482962   9.317005   5.774232   8.192127   6.303592
    39  H    9.738713   9.710476   8.068583   7.281402   5.404884
    40  H    9.118860   8.789686   7.795212   6.135204   4.413310
    41  H   10.832905  10.552223   9.380959   7.900378   6.110734
    42  H   10.545054  10.144774   8.893934   7.464564   5.262670
    43  H   11.074665  10.938497   9.127378   8.416872   6.104589
    44  H    7.418619   7.506135   5.522726   5.318263   3.220526
    45  H   10.373934  10.187888   8.247218   7.899690   5.365251
    46  H    8.793863   8.835567   6.431761   7.089060   4.660080
    47  O    6.337606   6.883701   3.729271   6.225892   4.648857
    48  H    6.209454   6.606284   3.861320   6.076069   4.667665
    49  H    6.893156   7.601357   4.225173   7.126702   5.592808
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.771879   0.000000
    33  H    1.777803   1.772687   0.000000
    34  H    2.535919   2.498233   3.096099   0.000000
    35  H    3.097430   2.498598   2.550745   1.755820   0.000000
    36  H    3.009911   4.433158   4.003013   3.090806   4.059791
    37  H    4.522505   4.618540   3.661518   3.665118   2.544918
    38  H    5.805685   6.542185   5.330242   5.330078   4.820327
    39  H    7.147000   8.301049   6.624451   8.673379   8.267942
    40  H    7.683281   9.074857   7.546131   9.344083   9.247856
    41  H    8.737594   9.924939   8.276564  10.384917  10.019864
    42  H    9.590728  10.937805   9.329924  10.835511  10.622236
    43  H    9.168450  10.309554   8.607802  10.266357   9.788636
    44  H    5.887481   7.327626   5.862626   7.048259   7.040985
    45  H    9.855871  11.148313   9.619743  10.441038  10.232749
    46  H    8.964855  10.273312   8.990196   9.056318   9.090161
    47  O    7.364015   8.630707   7.857377   6.823830   7.352201
    48  H    8.058433   9.387892   8.676361   7.555455   8.208512
    49  H    7.562168   8.671846   7.963444   6.706812   7.153935
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.218212   0.000000
    38  H    4.249688   2.558824   0.000000
    39  H    6.808956   6.944430   5.877883   0.000000
    40  H    7.049059   8.103006   6.830192   1.783939   0.000000
    41  H    8.386503   8.695163   7.495566   1.766839   1.767906
    42  H    8.429240   8.964571   7.132486   3.094761   2.538200
    43  H    8.227997   7.943646   6.235841   2.535192   3.094187
    44  H    4.620639   5.762904   4.316609   2.649320   2.738058
    45  H    8.032738   8.200647   5.865220   4.764863   4.718527
    46  H    6.588333   7.140804   4.629905   5.973690   5.945490
    47  O    4.454075   6.033889   4.118607   7.610029   7.602980
    48  H    5.085267   6.993540   5.088126   8.202750   8.011644
    49  H    4.718878   5.767629   3.944560   8.170107   8.327357
                   41         42         43         44         45
    41  H    0.000000
    42  H    2.491235   0.000000
    43  H    2.491241   1.760684   0.000000
    44  H    3.998522   3.843844   3.778348   0.000000
    45  H    5.008595   2.861494   2.936174   4.221410   0.000000
    46  H    6.764847   4.940691   4.972034   4.250600   2.556912
    47  O    8.852109   7.626409   7.629924   5.114148   5.876801
    48  H    9.327800   7.945032   8.131945   5.678906   6.163583
    49  H    9.485377   8.297617   8.138478   5.760026   6.389765
                   46         47         48         49
    46  H    0.000000
    47  O    3.469710   0.000000
    48  H    3.719167   0.977724   0.000000
    49  H    3.941268   0.977287   1.610304   0.000000
 Stoichiometry    C15H26N6OZn(2+)
 Framework group  C1[X(C15H26N6OZn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.421642   -3.178457    1.793069
      2          6           0       -3.978954   -3.388402    0.319059
      3          6           0       -2.613760   -2.826678    0.040107
      4          6           0       -2.189682   -1.723606   -0.682079
      5          7           0       -1.438296   -3.368022    0.584678
      6          6           0       -0.368506   -2.615050    0.202530
      7          7           0       -0.789538   -1.593221   -0.571584
      8          6           0       -3.106731    3.669204    2.363383
      9          6           0       -3.012558    4.009041    0.851255
     10          6           0       -1.884848    3.287446    0.161832
     11          6           0       -1.694545    1.948231   -0.138130
     12          7           0       -0.717199    3.919879   -0.288777
     13          6           0        0.127801    2.995424   -0.828846
     14          7           0       -0.439060    1.772303   -0.753057
     15          6           0        4.077439   -0.294784    3.398931
     16          6           0        4.869127   -0.415099    2.079405
     17          6           0        3.983958   -0.378200    0.862819
     18          6           0        2.618520   -0.197346    0.718851
     19          7           0        4.461113   -0.535793   -0.448740
     20          6           0        3.420774   -0.452339   -1.327689
     21          7           0        2.274024   -0.244540   -0.648985
     22         30           0        0.338612   -0.040557   -1.260598
     23          1           0       -5.428311   -3.583929    1.939017
     24          1           0       -4.443936   -2.113930    2.053332
     25          1           0       -3.755604   -3.691018    2.499052
     26          1           0       -4.696918   -2.904241   -0.351549
     27          1           0       -4.000895   -4.459546    0.075575
     28          1           0       -2.788488   -1.043174   -1.266405
     29          1           0       -1.395136   -4.196457    1.168709
     30          1           0        0.652627   -2.821843    0.480654
     31          1           0       -3.283188    2.598360    2.519130
     32          1           0       -3.940072    4.216938    2.816220
     33          1           0       -2.189591    3.948617    2.895207
     34          1           0       -3.958928    3.748446    0.362381
     35          1           0       -2.889128    5.092577    0.725344
     36          1           0       -2.356179    1.122432    0.065183
     37          1           0       -0.534685    4.916059   -0.224418
     38          1           0        1.098566    3.226689   -1.237387
     39          1           0        3.530374    0.654393    3.455066
     40          1           0        3.365364   -1.120786    3.517884
     41          1           0        4.766151   -0.327695    4.248839
     42          1           0        5.445408   -1.351619    2.081712
     43          1           0        5.603917    0.400781    2.018648
     44          1           0        1.886779   -0.024044    1.491087
     45          1           0        5.431803   -0.689603   -0.702116
     46          1           0        3.523278   -0.543090   -2.397365
     47          8           0        0.199595   -0.202797   -3.333430
     48          1           0        0.119654   -1.054680   -3.806557
     49          1           0        0.066349    0.548897   -3.943586
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1958034      0.1533633      0.1178903
 Standard basis: LANL2DZ (5D, 7F)
 There are   270 symmetry adapted cartesian basis functions of A   symmetry.
 There are   268 symmetry adapted basis functions of A   symmetry.
   268 basis functions,   693 primitive gaussians,   270 cartesian basis functions
    88 alpha electrons       88 beta electrons
       nuclear repulsion energy      2014.3954556961 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12818 LenP2D=   49830.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   268 RedAO= T EigKep=  1.61D-03  NBF=   268
 NBsUse=   268 1.00D-06 EigRej= -1.00D+00 NBFU=   268
 Initial guess from the checkpoint file:  "crystal_high_re_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999995    0.001815    0.000032   -0.002494 Ang=   0.35 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1056.09079650     A.U. after    9 cycles
            NFock=  9  Conv=0.97D-08     -V/T= 1.9603
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12818 LenP2D=   49830.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000121512    0.000133042    0.000063906
      3        6           0.000371033   -0.000433903    0.000237774
      4        6           0.000167264    0.000374856    0.000205976
      5        7          -0.000287718   -0.000167336   -0.000141945
      6        6           0.000175971    0.000303851   -0.000192192
      7        7          -0.000550965   -0.000086331   -0.000019770
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000089382    0.000010884    0.000191149
     10        6           0.000126754    0.000200716   -0.000437190
     11        6           0.000138155   -0.000256615    0.000568138
     12        7          -0.000259877    0.000339433    0.000147359
     13        6          -0.000022082   -0.000516317    0.000225783
     14        7          -0.000320581    0.000427166   -0.000377522
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000002863    0.000019614   -0.000073750
     17        6           0.000072058   -0.000065848   -0.000128745
     18        6          -0.000132380    0.000268879    0.000015904
     19        7           0.000154310   -0.000086215    0.000115587
     20        6          -0.000250032   -0.000019611    0.000084989
     21        7           0.000229392   -0.000023487   -0.000272340
     22       30           0.000566955   -0.000627152    0.000135940
     23        1           0.000022663    0.000010052   -0.000012006
     24        1           0.000020298    0.000045603    0.000017740
     25        1          -0.000002340    0.000022696   -0.000005785
     26        1           0.000038629    0.000036482   -0.000061524
     27        1          -0.000000371    0.000020632    0.000051706
     28        1          -0.000058797   -0.000180217   -0.000117258
     29        1           0.000007615   -0.000043912   -0.000046366
     30        1          -0.000030323    0.000026783    0.000127577
     31        1           0.000004207   -0.000064727    0.000044280
     32        1           0.000016771   -0.000027060   -0.000024403
     33        1          -0.000019448   -0.000024877    0.000004038
     34        1          -0.000000252   -0.000030847   -0.000035711
     35        1           0.000021852    0.000014670    0.000003315
     36        1          -0.000052934    0.000012193   -0.000228831
     37        1           0.000018982    0.000002196    0.000011917
     38        1          -0.000052390    0.000102508    0.000026687
     39        1          -0.000003575    0.000004063   -0.000014323
     40        1           0.000003157    0.000003683   -0.000015667
     41        1          -0.000005802   -0.000001119   -0.000011796
     42        1           0.000003295    0.000013364    0.000023487
     43        1          -0.000001663   -0.000010890    0.000015680
     44        1          -0.000015752   -0.000079105   -0.000031448
     45        1          -0.000011587    0.000017647   -0.000017687
     46        1           0.000009483    0.000018402    0.000008786
     47        8          -0.000065897    0.000195591   -0.000153040
     48        1           0.000040088   -0.000035991    0.000256116
     49        1           0.000050413    0.000090547   -0.000148894
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000627152 RMS     0.000171528

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000407973 RMS     0.000083768
 Search for a local minimum.
 Step number  21 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   17   18   19   20   21
 DE= -2.80D-05 DEPred=-2.01D-05 R= 1.39D+00
 TightC=F SS=  1.41D+00  RLast= 1.21D-01 DXNew= 3.0333D+00 3.6183D-01
 Trust test= 1.39D+00 RLast= 1.21D-01 DXMaxT set to 1.80D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  0
     Eigenvalues ---    0.00060   0.00159   0.00206   0.00231   0.00231
     Eigenvalues ---    0.00233   0.00632   0.00819   0.00966   0.01005
     Eigenvalues ---    0.01437   0.01456   0.01472   0.01616   0.01772
     Eigenvalues ---    0.01851   0.01859   0.01873   0.01957   0.02000
     Eigenvalues ---    0.02052   0.02101   0.02232   0.02266   0.02292
     Eigenvalues ---    0.02546   0.02846   0.03074   0.03415   0.04006
     Eigenvalues ---    0.04046   0.04182   0.04472   0.04746   0.05266
     Eigenvalues ---    0.05306   0.05309   0.05353   0.05367   0.05380
     Eigenvalues ---    0.05551   0.05559   0.05571   0.06157   0.06843
     Eigenvalues ---    0.07754   0.09343   0.09427   0.09442   0.09459
     Eigenvalues ---    0.10147   0.11494   0.11706   0.12743   0.12878
     Eigenvalues ---    0.12896   0.13206   0.15857   0.15987   0.15995
     Eigenvalues ---    0.15998   0.15999   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16002   0.16003   0.16004
     Eigenvalues ---    0.16007   0.16022   0.16024   0.16058   0.16108
     Eigenvalues ---    0.16129   0.16459   0.18953   0.20372   0.22070
     Eigenvalues ---    0.22441   0.22765   0.22783   0.23384   0.23570
     Eigenvalues ---    0.23883   0.24221   0.24745   0.24829   0.25227
     Eigenvalues ---    0.26176   0.27401   0.27476   0.28040   0.31842
     Eigenvalues ---    0.31955   0.32256   0.33711   0.33721   0.33764
     Eigenvalues ---    0.33787   0.33844   0.33906   0.34021   0.34023
     Eigenvalues ---    0.34091   0.34106   0.34163   0.34208   0.34240
     Eigenvalues ---    0.34259   0.34417   0.35740   0.36103   0.36196
     Eigenvalues ---    0.36329   0.36345   0.36384   0.39252   0.39608
     Eigenvalues ---    0.40334   0.42739   0.42890   0.43104   0.45417
     Eigenvalues ---    0.45420   0.45533   0.45562   0.45579   0.46083
     Eigenvalues ---    0.48748   0.49551   0.49673   0.50580   0.53374
     Eigenvalues ---    0.54354   0.55039   0.554921000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    21   20   19   18   17
 RFO step:  Lambda=-4.68061983D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.41699   -0.03161   -0.64193    0.00952    0.24703
 Iteration  1 RMS(Cart)=  0.01427584 RMS(Int)=  0.00008378
 Iteration  2 RMS(Cart)=  0.00011108 RMS(Int)=  0.00002176
 Iteration  3 RMS(Cart)=  0.00000002 RMS(Int)=  0.00002176
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39531   0.00007   0.00000   0.00000   0.00000  -6.39531
    Y1       -5.00424   0.00007   0.00000   0.00000   0.00000  -5.00424
    Z1        5.81252   0.00003   0.00000   0.00000   0.00000   5.81252
    X8       -3.86639   0.00001   0.00000   0.00000   0.00000  -3.86639
    Y8        7.95286  -0.00014   0.00000   0.00000   0.00000   7.95286
    Z8        5.10348   0.00010   0.00000   0.00000   0.00000   5.10348
   X15        9.87690   0.00000   0.00000   0.00000   0.00000   9.87690
   Y15        0.52829   0.00000   0.00000   0.00000   0.00000   0.52829
   Z15        4.60239  -0.00012   0.00000   0.00000   0.00000   4.60239
    R1        2.93532  -0.00003  -0.00008  -0.00011  -0.00019   2.93513
    R2        2.06931  -0.00003  -0.00007   0.00000  -0.00007   2.06923
    R3        2.07134   0.00005   0.00010  -0.00001   0.00010   2.07144
    R4        2.07417  -0.00001  -0.00001   0.00001  -0.00001   2.07417
    R5        2.83906   0.00004   0.00012  -0.00002   0.00011   2.83917
    R6        2.06975   0.00001   0.00006  -0.00001   0.00005   2.06980
    R7        2.07622  -0.00003  -0.00012   0.00003  -0.00008   2.07613
    R8        2.61723   0.00016   0.00019   0.00017   0.00037   2.61760
    R9        2.65325  -0.00023  -0.00005  -0.00038  -0.00043   2.65282
   R10        2.66553  -0.00015  -0.00012  -0.00020  -0.00031   2.66522
   R11        2.03792  -0.00001   0.00001  -0.00003  -0.00002   2.03790
   R12        2.57548   0.00021   0.00007   0.00019   0.00026   2.57574
   R13        1.91717   0.00001   0.00002   0.00000   0.00002   1.91719
   R14        2.54984  -0.00005  -0.00005  -0.00001  -0.00006   2.54977
   R15        2.03778  -0.00003  -0.00003  -0.00002  -0.00005   2.03772
   R16        3.85348   0.00019   0.00121   0.00011   0.00132   3.85480
   R17        2.93418  -0.00008  -0.00037  -0.00007  -0.00044   2.93375
   R18        2.07190   0.00007   0.00011   0.00003   0.00015   2.07205
   R19        2.06969  -0.00004  -0.00001  -0.00005  -0.00004   2.06964
   R20        2.07186  -0.00002  -0.00011   0.00003  -0.00009   2.07177
   R21        2.84574  -0.00001   0.00009   0.00015   0.00023   2.84597
   R22        2.07227   0.00002   0.00008   0.00004   0.00012   2.07238
   R23        2.07452   0.00002   0.00006  -0.00001   0.00006   2.07458
   R24        2.61827   0.00023   0.00039   0.00019   0.00059   2.61886
   R25        2.64995  -0.00027  -0.00063  -0.00016  -0.00078   2.64917
   R26        2.66266   0.00006   0.00019  -0.00001   0.00016   2.66282
   R27        2.03621  -0.00007  -0.00018  -0.00002  -0.00019   2.03602
   R28        2.57746   0.00019   0.00014   0.00025   0.00039   2.57785
   R29        1.91770   0.00000  -0.00001   0.00001   0.00000   1.91770
   R30        2.55155  -0.00018  -0.00012  -0.00020  -0.00033   2.55122
   R31        2.03773  -0.00004  -0.00002  -0.00004  -0.00006   2.03767
   R32        3.84912   0.00041   0.00334  -0.00002   0.00332   3.85244
   R33        2.91680   0.00007   0.00023   0.00003   0.00027   2.91706
   R34        2.07300   0.00000  -0.00003   0.00004  -0.00001   2.07298
   R35        2.07309  -0.00001  -0.00004  -0.00001  -0.00005   2.07304
   R36        2.06815  -0.00001   0.00000  -0.00003  -0.00002   2.06813
   R37        2.84400   0.00002   0.00003  -0.00003  -0.00001   2.84399
   R38        2.07799  -0.00001  -0.00006   0.00000  -0.00005   2.07794
   R39        2.07807  -0.00001   0.00000  -0.00001  -0.00001   2.07806
   R40        2.61702   0.00008   0.00003   0.00012   0.00013   2.61715
   R41        2.65417  -0.00004   0.00011  -0.00012   0.00001   2.65418
   R42        2.66705  -0.00007  -0.00030   0.00004  -0.00028   2.66677
   R43        2.03690  -0.00004  -0.00011   0.00001  -0.00010   2.03680
   R44        2.57850   0.00015   0.00018   0.00006   0.00025   2.57876
   R45        1.91795  -0.00001  -0.00001   0.00000  -0.00001   1.91794
   R46        2.54858  -0.00015  -0.00013  -0.00008  -0.00022   2.54836
   R47        2.03788  -0.00001  -0.00003  -0.00001  -0.00004   2.03785
   R48        3.85499   0.00003  -0.00102   0.00008  -0.00095   3.85404
   R49        3.93784  -0.00001   0.00704  -0.00204   0.00501   3.94285
   R50        1.84763  -0.00007  -0.00022   0.00006  -0.00016   1.84747
   R51        1.84680   0.00015  -0.00022   0.00013  -0.00009   1.84672
    A1        1.91604   0.00000   0.00000  -0.00001  -0.00001   1.91603
    A2        1.94162   0.00001  -0.00007   0.00013   0.00005   1.94167
    A3        1.95445   0.00000   0.00002   0.00001   0.00003   1.95448
    A4        1.88522   0.00000   0.00013  -0.00002   0.00011   1.88534
    A5        1.87465   0.00000   0.00016  -0.00011   0.00006   1.87472
    A6        1.88930  -0.00002  -0.00023  -0.00001  -0.00024   1.88905
    A7        1.96561   0.00006   0.00007  -0.00005   0.00004   1.96565
    A8        1.91182   0.00002   0.00001   0.00018   0.00019   1.91201
    A9        1.91387  -0.00004   0.00002  -0.00013  -0.00013   1.91374
   A10        1.89305  -0.00008  -0.00036  -0.00033  -0.00070   1.89235
   A11        1.91933   0.00002   0.00003   0.00034   0.00036   1.91969
   A12        1.85687   0.00002   0.00024   0.00000   0.00024   1.85711
   A13        2.30885  -0.00038  -0.00065  -0.00068  -0.00132   2.30753
   A14        2.14669   0.00036   0.00055   0.00056   0.00112   2.14781
   A15        1.82655   0.00003   0.00005   0.00010   0.00014   1.82669
   A16        1.91422   0.00003  -0.00008   0.00004  -0.00004   1.91418
   A17        2.23323  -0.00009  -0.00047  -0.00004  -0.00049   2.23274
   A18        2.13565   0.00006   0.00047   0.00000   0.00048   2.13613
   A19        1.91281  -0.00007  -0.00007  -0.00013  -0.00020   1.91261
   A20        2.18186   0.00004  -0.00008   0.00020   0.00012   2.18198
   A21        2.18850   0.00002   0.00016  -0.00007   0.00009   2.18859
   A22        1.91169   0.00005   0.00003   0.00013   0.00016   1.91185
   A23        2.17127  -0.00009  -0.00019  -0.00027  -0.00046   2.17081
   A24        2.20021   0.00005   0.00017   0.00014   0.00031   2.20052
   A25        1.85946  -0.00004   0.00008  -0.00012  -0.00005   1.85941
   A26        2.20567   0.00028   0.00181   0.00115   0.00299   2.20866
   A27        2.21160  -0.00024  -0.00188  -0.00128  -0.00314   2.20846
   A28        1.94107   0.00004   0.00041   0.00001   0.00041   1.94148
   A29        1.91702  -0.00001  -0.00021   0.00009  -0.00013   1.91689
   A30        1.94538   0.00001   0.00001   0.00001   0.00003   1.94541
   A31        1.88311  -0.00001  -0.00012  -0.00010  -0.00024   1.88287
   A32        1.89087  -0.00003  -0.00015  -0.00005  -0.00019   1.89067
   A33        1.88439   0.00000   0.00005   0.00004   0.00009   1.88448
   A34        1.96751   0.00006   0.00057   0.00025   0.00078   1.96830
   A35        1.90690   0.00002   0.00018   0.00003   0.00024   1.90713
   A36        1.91192  -0.00003  -0.00036  -0.00007  -0.00043   1.91149
   A37        1.90530  -0.00005  -0.00026   0.00008  -0.00018   1.90513
   A38        1.91373  -0.00001  -0.00009  -0.00032  -0.00041   1.91332
   A39        1.85506   0.00002  -0.00008   0.00003  -0.00005   1.85501
   A40        2.29847  -0.00001  -0.00040   0.00035  -0.00005   2.29842
   A41        2.15863  -0.00011   0.00017  -0.00054  -0.00038   2.15825
   A42        1.82553   0.00012   0.00023   0.00019   0.00043   1.82596
   A43        1.91511  -0.00008  -0.00033   0.00001  -0.00035   1.91476
   A44        2.23393   0.00012   0.00033   0.00038   0.00073   2.23466
   A45        2.13387  -0.00003   0.00003  -0.00034  -0.00028   2.13359
   A46        1.91497  -0.00014   0.00002  -0.00039  -0.00037   1.91461
   A47        2.17986   0.00008   0.00010   0.00016   0.00026   2.18012
   A48        2.18834   0.00007  -0.00012   0.00023   0.00011   2.18845
   A49        1.90886   0.00018   0.00002   0.00040   0.00041   1.90927
   A50        2.16807  -0.00020  -0.00058  -0.00046  -0.00102   2.16705
   A51        2.20620   0.00002   0.00055   0.00005   0.00061   2.20680
   A52        1.86030  -0.00007   0.00006  -0.00021  -0.00012   1.86018
   A53        2.16527   0.00000   0.00090   0.00008   0.00109   2.16636
   A54        2.25488   0.00006  -0.00092   0.00015  -0.00072   2.25416
   A55        1.94656  -0.00002  -0.00007   0.00000  -0.00006   1.94650
   A56        1.94651  -0.00001  -0.00006  -0.00004  -0.00010   1.94641
   A57        1.91641   0.00000  -0.00002  -0.00006  -0.00009   1.91632
   A58        1.89889   0.00001   0.00003   0.00002   0.00007   1.89896
   A59        1.87560   0.00001  -0.00002  -0.00004  -0.00005   1.87555
   A60        1.87719   0.00001   0.00015   0.00012   0.00026   1.87745
   A61        1.96870   0.00000  -0.00003  -0.00001  -0.00007   1.96863
   A62        1.91070  -0.00002  -0.00014  -0.00005  -0.00018   1.91053
   A63        1.90935  -0.00001  -0.00004   0.00001  -0.00003   1.90933
   A64        1.90796   0.00002   0.00021  -0.00008   0.00013   1.90810
   A65        1.90726   0.00001   0.00005   0.00012   0.00018   1.90744
   A66        1.85649   0.00000  -0.00005   0.00002  -0.00003   1.85646
   A67        2.30117  -0.00006  -0.00018  -0.00012  -0.00033   2.30084
   A68        2.15592   0.00006   0.00012   0.00010   0.00025   2.15617
   A69        1.82610   0.00000   0.00006   0.00002   0.00008   1.82617
   A70        1.91458  -0.00001  -0.00012  -0.00004  -0.00016   1.91443
   A71        2.23428   0.00004   0.00033   0.00007   0.00039   2.23467
   A72        2.13415  -0.00003  -0.00016  -0.00001  -0.00018   2.13397
   A73        1.91308  -0.00005  -0.00009  -0.00001  -0.00010   1.91298
   A74        2.18345   0.00004   0.00007   0.00007   0.00014   2.18359
   A75        2.18665   0.00001   0.00002  -0.00006  -0.00004   2.18661
   A76        1.91086   0.00001  -0.00015   0.00004  -0.00013   1.91074
   A77        2.16679  -0.00001   0.00022  -0.00009   0.00015   2.16694
   A78        2.20553   0.00000  -0.00008   0.00005  -0.00002   2.20551
   A79        1.86015   0.00005   0.00029  -0.00001   0.00031   1.86046
   A80        2.11625  -0.00016   0.00086  -0.00066   0.00016   2.11642
   A81        2.30667   0.00011  -0.00123   0.00063  -0.00052   2.30616
   A82        1.96304  -0.00019  -0.00204   0.00107  -0.00094   1.96210
   A83        1.92564   0.00014  -0.00027   0.00088   0.00062   1.92626
   A84        1.81308   0.00010   0.00317  -0.00433  -0.00120   1.81188
   A85        1.95683   0.00010   0.00306  -0.00101   0.00209   1.95892
   A86        1.86679  -0.00004  -0.00124   0.00371   0.00248   1.86927
   A87        1.93236  -0.00012  -0.00298  -0.00048  -0.00339   1.92897
   A88        2.15874  -0.00033  -0.00213  -0.00360  -0.00573   2.15300
   A89        2.17761   0.00019   0.00024   0.00425   0.00449   2.18210
   A90        1.93574   0.00014   0.00130  -0.00007   0.00122   1.93696
    D1        3.11975  -0.00003   0.00087  -0.00142  -0.00056   3.11919
    D2        1.01151   0.00002   0.00127  -0.00109   0.00017   1.01168
    D3       -1.02016   0.00001   0.00097  -0.00112  -0.00016  -1.02032
    D4        1.03403  -0.00004   0.00075  -0.00147  -0.00073   1.03330
    D5       -1.07422   0.00002   0.00115  -0.00114   0.00000  -1.07421
    D6       -3.10588   0.00000   0.00085  -0.00117  -0.00033  -3.10621
    D7       -1.08276  -0.00003   0.00108  -0.00156  -0.00047  -1.08323
    D8        3.09218   0.00003   0.00148  -0.00123   0.00026   3.09244
    D9        1.06051   0.00001   0.00118  -0.00126  -0.00007   1.06044
   D10       -1.89208   0.00003   0.00804  -0.00583   0.00220  -1.88988
   D11        1.19127   0.00003   0.00692  -0.00638   0.00053   1.19181
   D12        0.22688   0.00003   0.00785  -0.00587   0.00198   0.22887
   D13       -2.97295   0.00003   0.00673  -0.00642   0.00031  -2.97264
   D14        2.25090   0.00002   0.00795  -0.00587   0.00207   2.25297
   D15       -0.94894   0.00002   0.00683  -0.00642   0.00040  -0.94853
   D16        3.08481  -0.00003  -0.00138  -0.00044  -0.00181   3.08300
   D17       -0.07013  -0.00010  -0.00534  -0.00097  -0.00632  -0.07645
   D18       -0.00630  -0.00004  -0.00044   0.00002  -0.00040  -0.00671
   D19        3.12194  -0.00011  -0.00440  -0.00051  -0.00491   3.11703
   D20       -3.09480   0.00010   0.00168   0.00108   0.00274  -3.09206
   D21        0.05238   0.00003   0.00055   0.00057   0.00112   0.05350
   D22        0.00227   0.00008   0.00079   0.00062   0.00141   0.00368
   D23       -3.13373   0.00002  -0.00034   0.00012  -0.00021  -3.13395
   D24        0.00811  -0.00002  -0.00007  -0.00066  -0.00074   0.00737
   D25       -3.01778   0.00002  -0.00036   0.00169   0.00134  -3.01645
   D26       -3.12102   0.00005   0.00365  -0.00017   0.00347  -3.11755
   D27        0.13627   0.00009   0.00337   0.00218   0.00555   0.14182
   D28        0.00278  -0.00010  -0.00088  -0.00107  -0.00195   0.00083
   D29       -3.13311  -0.00008  -0.00228  -0.00118  -0.00345  -3.13656
   D30        3.13875  -0.00004   0.00026  -0.00056  -0.00032   3.13843
   D31        0.00286  -0.00001  -0.00115  -0.00067  -0.00182   0.00104
   D32       -0.00657   0.00007   0.00058   0.00105   0.00163  -0.00493
   D33        3.01881   0.00008   0.00114  -0.00110   0.00008   3.01890
   D34        3.12921   0.00005   0.00201   0.00116   0.00316   3.13237
   D35       -0.12859   0.00005   0.00258  -0.00099   0.00161  -0.12698
   D36        0.82672  -0.00008  -0.00806  -0.00192  -0.00996   0.81676
   D37        3.02587   0.00001  -0.00570  -0.00175  -0.00742   3.01844
   D38       -1.18568  -0.00001  -0.00743  -0.00430  -0.01176  -1.19744
   D39       -2.17638  -0.00005  -0.00858   0.00077  -0.00780  -2.18417
   D40        0.02277   0.00004  -0.00622   0.00093  -0.00526   0.01751
   D41        2.09440   0.00002  -0.00794  -0.00162  -0.00960   2.08481
   D42       -1.05743   0.00001   0.00106  -0.00081   0.00023  -1.05719
   D43        1.06420  -0.00001   0.00124  -0.00053   0.00070   1.06490
   D44        3.08977   0.00000   0.00105  -0.00052   0.00053   3.09030
   D45       -3.14080   0.00001   0.00109  -0.00075   0.00035  -3.14045
   D46       -1.01917  -0.00001   0.00127  -0.00046   0.00082  -1.01835
   D47        1.00640   0.00001   0.00108  -0.00046   0.00064   1.00705
   D48        1.05468   0.00000   0.00116  -0.00086   0.00030   1.05498
   D49       -3.10688  -0.00001   0.00134  -0.00058   0.00076  -3.10611
   D50       -1.08130   0.00000   0.00115  -0.00057   0.00059  -1.08071
   D51        1.20028  -0.00001  -0.00148  -0.00724  -0.00871   1.19157
   D52       -1.89965   0.00003  -0.00150  -0.00726  -0.00874  -1.90839
   D53       -0.92225  -0.00003  -0.00191  -0.00750  -0.00941  -0.93166
   D54        2.26101   0.00001  -0.00193  -0.00752  -0.00944   2.25157
   D55       -2.94794  -0.00002  -0.00162  -0.00739  -0.00902  -2.95696
   D56        0.23532   0.00002  -0.00164  -0.00741  -0.00904   0.22627
   D57       -3.10306   0.00000  -0.00067  -0.00088  -0.00153  -3.10459
   D58        0.01325   0.00011   0.00287   0.00100   0.00387   0.01713
   D59        0.00271  -0.00004  -0.00066  -0.00088  -0.00152   0.00119
   D60        3.11902   0.00008   0.00288   0.00100   0.00388   3.12290
   D61        3.10729  -0.00003   0.00021   0.00079   0.00098   3.10826
   D62       -0.03875   0.00000   0.00132   0.00065   0.00196  -0.03679
   D63       -0.00216   0.00000   0.00021   0.00076   0.00096  -0.00120
   D64        3.13499   0.00003   0.00133   0.00063   0.00195   3.13694
   D65       -0.00230   0.00006   0.00087   0.00069   0.00154  -0.00076
   D66        3.06619  -0.00001   0.00411   0.00085   0.00494   3.07113
   D67       -3.12034  -0.00005  -0.00243  -0.00108  -0.00351  -3.12384
   D68       -0.05185  -0.00012   0.00081  -0.00091  -0.00010  -0.05195
   D69        0.00081   0.00003   0.00033  -0.00036  -0.00003   0.00077
   D70       -3.12985   0.00001   0.00122  -0.00038   0.00084  -3.12900
   D71       -3.13632   0.00001  -0.00079  -0.00023  -0.00102  -3.13734
   D72        0.01622  -0.00002   0.00010  -0.00024  -0.00015   0.01607
   D73        0.00089  -0.00006  -0.00072  -0.00019  -0.00091  -0.00001
   D74       -3.06255   0.00002  -0.00429  -0.00037  -0.00464  -3.06719
   D75        3.13124  -0.00003  -0.00163  -0.00018  -0.00182   3.12942
   D76        0.06780   0.00005  -0.00521  -0.00036  -0.00556   0.06225
   D77       -0.12620   0.00008   0.00712  -0.00132   0.00585  -0.12035
   D78       -2.30837  -0.00004   0.00658  -0.00254   0.00410  -2.30427
   D79        1.85348   0.00008   0.00920  -0.00379   0.00538   1.85887
   D80        2.92495  -0.00001   0.01122  -0.00113   0.01011   2.93506
   D81        0.74278  -0.00013   0.01067  -0.00235   0.00836   0.75114
   D82       -1.37855  -0.00001   0.01329  -0.00360   0.00964  -1.36891
   D83       -1.06517   0.00000   0.00009  -0.00051  -0.00042  -1.06558
   D84        3.08949  -0.00001  -0.00005  -0.00036  -0.00041   3.08908
   D85        1.06150   0.00001   0.00010  -0.00035  -0.00026   1.06124
   D86        1.06188   0.00000   0.00004  -0.00050  -0.00045   1.06143
   D87       -1.06665  -0.00001  -0.00010  -0.00035  -0.00044  -1.06710
   D88       -3.09464   0.00000   0.00005  -0.00035  -0.00029  -3.09493
   D89        3.14092   0.00000   0.00018  -0.00042  -0.00025   3.14067
   D90        1.01239  -0.00001   0.00003  -0.00027  -0.00024   1.01215
   D91       -1.01560   0.00001   0.00019  -0.00027  -0.00009  -1.01569
   D92        0.05897   0.00000   0.00658   0.00337   0.00994   0.06891
   D93       -3.08516   0.00000   0.00655   0.00328   0.00982  -3.07535
   D94        2.18905  -0.00001   0.00653   0.00323   0.00976   2.19881
   D95       -0.95509  -0.00001   0.00650   0.00314   0.00964  -0.94545
   D96       -2.06887   0.00001   0.00662   0.00327   0.00990  -2.05898
   D97        1.07017   0.00000   0.00659   0.00319   0.00978   1.07995
   D98        3.13980   0.00000  -0.00045   0.00103   0.00057   3.14037
   D99        0.01818  -0.00004  -0.00335   0.00013  -0.00322   0.01496
   D100       0.00040   0.00000  -0.00042   0.00110   0.00067   0.00107
   D101      -3.12122  -0.00003  -0.00332   0.00021  -0.00311  -3.12433
   D102      -3.14042   0.00002   0.00048  -0.00066  -0.00017  -3.14059
   D103       0.00266  -0.00001  -0.00015  -0.00087  -0.00102   0.00164
   D104      -0.00079   0.00001   0.00046  -0.00073  -0.00026  -0.00105
   D105      -3.14090  -0.00001  -0.00017  -0.00094  -0.00111   3.14118
   D106       0.00013  -0.00002   0.00024  -0.00109  -0.00085  -0.00072
   D107       3.12802   0.00000  -0.00033  -0.00353  -0.00385   3.12418
   D108       3.12311   0.00002   0.00295  -0.00026   0.00269   3.12579
   D109      -0.03219   0.00003   0.00238  -0.00269  -0.00031  -0.03250
   D110       0.00091  -0.00002  -0.00033   0.00007  -0.00027   0.00064
   D111      -3.13930  -0.00002  -0.00064   0.00017  -0.00048  -3.13978
   D112       3.14101   0.00000   0.00030   0.00028   0.00058  -3.14159
   D113       0.00080   0.00001  -0.00001   0.00038   0.00037   0.00118
   D114      -0.00063   0.00003   0.00006   0.00061   0.00067   0.00004
   D115      -3.12642   0.00001   0.00068   0.00344   0.00412  -3.12230
   D116       3.13954   0.00002   0.00038   0.00051   0.00089   3.14043
   D117       0.01375   0.00001   0.00100   0.00334   0.00434   0.01808
   D118      -1.12281   0.00000  -0.00940  -0.00782  -0.01720  -1.14001
   D119       1.07982  -0.00007  -0.00982  -0.00649  -0.01636   1.06346
   D120      -3.12009  -0.00014  -0.01135  -0.00279  -0.01415  -3.13424
   D121       2.00107   0.00001  -0.01011  -0.01098  -0.02106   1.98001
   D122      -2.07948  -0.00006  -0.01053  -0.00965  -0.02023  -2.09971
   D123       0.00379  -0.00013  -0.01206  -0.00595  -0.01801  -0.01423
   D124      -0.57425  -0.00009   0.00632   0.02168   0.02803  -0.54622
   D125       2.39319  -0.00007   0.00169   0.02623   0.02795   2.42114
   D126      -2.65373   0.00009   0.00780   0.02089   0.02856  -2.62517
   D127       0.31371   0.00011   0.00317   0.02544   0.02848   0.34219
   D128       1.49276   0.00007   0.00632   0.02004   0.02645   1.51921
   D129      -1.82299   0.00010   0.00169   0.02459   0.02637  -1.79662
         Item               Value     Threshold  Converged?
 Maximum Force            0.000410     0.000450     YES
 RMS     Force            0.000084     0.000300     YES
 Maximum Displacement     0.096180     0.001800     NO 
 RMS     Displacement     0.014280     0.001200     NO 
 Predicted change in Energy=-9.431428D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384250   -2.648132    3.075852
      2          6           0       -3.295901   -2.991512    1.563661
      3          6           0       -2.035119   -2.478914    0.927307
      4          6           0       -1.796246   -1.447409    0.034197
      5          7           0       -0.762843   -2.990422    1.227910
      6          6           0        0.185002   -2.287816    0.545438
      7          7           0       -0.409665   -1.329529   -0.195250
      8          6           0       -2.046003    4.208473    2.700645
      9          6           0       -2.294486    4.410677    1.181587
     10          6           0       -1.346239    3.614108    0.324615
     11          6           0       -1.214995    2.250067    0.117932
     12          7           0       -0.319786    4.187992   -0.438480
     13          6           0        0.388837    3.206877   -1.067877
     14          7           0       -0.132442    2.002894   -0.749567
     15          6           0        5.226630    0.279561    2.435481
     16          6           0        5.698383    0.018364    0.989084
     17          6           0        4.559380   -0.050959    0.007853
     18          6           0        3.196816    0.145548    0.159016
     19          7           0        4.725165   -0.354854   -1.353350
     20          6           0        3.511539   -0.339338   -1.977096
     21          7           0        2.549692   -0.036275   -1.081804
     22         30           0        0.525389    0.140893   -1.255732
     23          1           0       -4.328062   -3.022046    3.486233
     24          1           0       -3.348554   -1.564923    3.240027
     25          1           0       -2.570637   -3.109551    3.650183
     26          1           0       -4.151521   -2.554276    1.037924
     27          1           0       -3.370372   -4.079052    1.426811
     28          1           0       -2.518591   -0.812614   -0.453884
     29          1           0       -0.580825   -3.766964    1.854915
     30          1           0        1.243980   -2.484222    0.597960
     31          1           0       -2.176985    3.158520    2.988251
     32          1           0       -2.760079    4.806531    3.276754
     33          1           0       -1.034781    4.520722    2.986783
     34          1           0       -3.325003    4.122186    0.941863
     35          1           0       -2.207863    5.476802    0.934439
     36          1           0       -1.805320    1.454589    0.541671
     37          1           0       -0.137311    5.183602   -0.511244
     38          1           0        1.238216    3.388380   -1.706875
     39          1           0        4.699782    1.238009    2.520136
     40          1           0        4.566301   -0.519748    2.793938
     41          1           0        6.090869    0.319576    3.105719
     42          1           0        6.267211   -0.921993    0.953368
     43          1           0        6.393928    0.813089    0.682675
     44          1           0        2.659614    0.412387    1.054517
     45          1           0        5.612749   -0.555679   -1.802740
     46          1           0        3.367389   -0.542604   -3.026291
     47          8           0       -0.072881   -0.207150   -3.224049
     48          1           0       -0.270666   -1.097397   -3.576359
     49          1           0       -0.324280    0.486528   -3.864835
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553203   0.000000
     3  C    2.542644   1.502423   0.000000
     4  C    3.635266   2.640545   1.385174   0.000000
     5  N    3.225497   2.555212   1.403812   2.207660   0.000000
     6  C    4.390032   3.694407   2.260813   2.212011   1.363023
     7  N    4.613782   3.766472   2.285458   1.410372   2.215555
     8  C    6.996050   7.395591   6.918524   6.257901   7.459191
     9  C    7.389358   7.479386   6.899158   5.990152   7.558065
    10  C    7.137117   6.997902   6.161388   5.089774   6.691495
    11  C    6.119421   5.821894   4.867335   3.743821   5.375800
    12  N    8.274906   8.025653   7.018217   5.844750   7.382601
    13  C    8.104802   7.676087   6.494962   5.258473   6.708466
    14  N    6.843985   6.348432   5.149630   3.909875   5.407498
    15  C    9.117496   9.170252   7.913076   7.620327   6.929994
    16  C    9.693247   9.501928   8.126947   7.696088   7.131429
    17  C    8.902763   8.530699   7.087155   6.507284   6.201213
    18  C    7.721595   7.346397   5.903492   5.242496   5.162921
    19  N    9.520482   8.932996   7.444089   6.756313   6.612667
    20  C    8.855209   8.118634   6.616551   5.783226   5.964114
    21  N    7.701920   7.064196   5.569874   4.703609   5.003464
    22  Zn   6.467346   5.688865   4.264416   3.094610   4.199185
    23  H    1.094991   2.182333   3.478604   4.561373   4.220404
    24  H    1.096161   2.201848   2.812323   3.563820   3.573033
    25  H    1.097602   2.212129   2.845793   4.054350   3.024850
    26  H    2.179602   1.095291   2.120631   2.789255   3.421908
    27  H    2.183361   1.098643   2.143093   3.367906   2.832646
    28  H    4.071551   3.069576   2.217654   1.078411   3.264036
    29  H    3.256021   2.838625   2.152789   3.189451   1.014535
    30  H    5.252365   4.669094   3.295601   3.261254   2.163427
    31  H    5.931473   6.411266   6.004022   5.485069   6.550427
    32  H    7.483445   8.001955   7.689159   7.110198   8.305371
    33  H    7.544561   7.973181   7.364579   6.701954   7.719124
    34  H    7.098917   7.140881   6.725959   5.846481   7.565426
    35  H    8.484344   8.561080   7.957594   6.994610   8.594655
    36  H    5.074191   4.799387   3.959036   2.946050   4.616905
    37  H    9.205755   9.006353   8.024041   6.857104   8.380371
    38  H    8.982269   8.482785   7.216562   5.968597   7.301118
    39  H    8.986796   9.095858   7.855667   7.455853   7.027784
    40  H    8.235336   8.332912   7.134521   6.997052   6.079182
    41  H    9.929052  10.072373   8.866155   8.646564   7.839364
    42  H   10.031710   9.803493   8.447092   8.132667   7.333174
    43  H   10.645193  10.447196   9.052401   8.521111   8.123014
    44  H    7.069716   6.878512   5.515100   4.935037   4.829327
    45  H   10.446293   9.830055   8.345171   7.685228   7.467329
    46  H    9.340987   8.453652   6.969026   6.070287   6.414738
    47  O    7.524116   6.408018   5.122992   3.889010   5.295526
    48  H    7.506737   6.257756   5.030396   3.935227   5.187175
    49  H    8.207475   7.099004   5.889434   4.594480   6.182036
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349282   0.000000
     8  C    7.198894   6.460129   0.000000
     9  C    7.170938   6.196627   1.552472   0.000000
    10  C    6.101325   5.058357   2.547246   1.506020   0.000000
    11  C    4.768138   3.682411   3.346092   2.639109   1.385839
    12  N    6.569551   5.523611   3.582506   2.563912   1.401878
    13  C    5.730269   4.688076   4.597108   3.702627   2.261716
    14  N    4.493107   3.389567   4.519984   3.768448   2.285427
    15  C    5.965040   6.424775   8.270299   8.672114   7.666653
    16  C    5.992718   6.366138   8.970059   9.122249   7.937102
    17  C    4.942440   5.134919   8.308127   8.261920   6.957685
    18  C    3.891222   3.912552   7.103125   7.027899   5.718188
    19  N    5.287232   5.353286   9.116334   8.855038   7.445144
    20  C    4.607124   4.419422   8.570304   8.139401   6.672751
    21  N    3.648166   3.349071   7.310623   6.954450   5.521013
    22  Zn   3.042812   2.039875   6.229781   5.667739   4.250141
    23  H    5.436462   5.636645   7.622686   8.043146   7.932568
    24  H    4.502155   4.526986   5.943035   6.407498   6.271463
    25  H    4.231812   4.756641   7.397996   7.919852   7.600404
    26  H    4.372525   4.125798   7.275480   7.209700   6.813764
    27  H    4.077502   4.353934   8.488797   8.561143   8.030981
    28  H    3.237944   2.186701   5.948588   5.477933   4.645033
    29  H    2.118749   3.189602   8.152889   8.382351   7.576800
    30  H    1.078317   2.167264   7.748382   7.771807   6.631257
    31  H    6.419416   5.779333   1.096483   2.201304   2.827129
    32  H    8.152506   7.431722   1.095208   2.182477   3.483669
    33  H    7.335137   6.688912   1.096332   2.204019   2.829505
    34  H    7.318839   6.285970   2.176373   1.096658   2.134162
    35  H    8.134274   7.129927   2.180445   1.097820   2.141007
    36  H    4.238749   3.200347   3.507559   3.063858   2.218420
    37  H    7.552652   6.526477   3.861374   2.848945   2.150227
    38  H    6.196885   5.221033   5.557416   4.676354   3.295043
    39  H    6.059217   6.330246   7.373050   7.795981   6.857152
    40  H    5.232361   5.860992   8.129413   8.601115   7.625251
    41  H    6.944984   7.474817   9.027530   9.526467   8.596456
    42  H    6.247011   6.787200   9.923920  10.089208   8.884602
    43  H    6.941557   7.186824   9.318438   9.417011   8.239181
    44  H    3.697833   3.743884   6.266006   6.367541   5.179829
    45  H    6.162360   6.281110  10.081374   9.802819   8.386911
    46  H    5.092210   4.785413   9.201920   8.619632   7.122156
    47  O    4.313318   3.247581   7.648067   6.757920   5.368097
    48  H    4.314388   3.391917   8.408617   7.554652   6.210694
    49  H    5.235157   4.095267   7.740977   6.689322   5.327067
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.206025   0.000000
    13  C    2.212218   1.364139   0.000000
    14  N    1.409103   2.215068   1.350047   0.000000
    15  C    7.123796   7.368733   6.651837   6.467926   0.000000
    16  C    7.316707   7.459363   6.526023   6.399984   1.543644
    17  C    6.216933   6.478749   5.400381   5.177373   2.539261
    18  C    4.888227   5.391182   4.331483   3.919084   3.052933
    19  N    6.651000   6.850254   5.618823   5.433221   3.874170
    20  C    5.782239   6.127244   4.811817   4.502386   4.774454
    21  N    4.565041   5.147058   3.897117   3.385622   4.431370
    22  Zn   3.060148   4.214407   3.074767   2.038625   5.978792
    23  H    6.987976   9.135332   9.043701   7.797131  10.163505
    24  H    5.371563   7.469998   7.436141   6.244162   8.808133
    25  H    6.560493   8.662427   8.421154   7.172147   8.588304
    26  H    5.705373   7.894311   7.631522   6.333713   9.896137
    27  H    6.812970   9.007187   8.569707   7.225710   9.691407
    28  H    3.377329   5.462695   4.998643   3.702461   8.338449
    29  H    6.294755   8.283062   7.623477   6.346309   7.101968
    30  H    5.356349   6.930946   5.991234   4.883091   5.184254
    31  H    3.160608   4.031313   4.799788   4.414398   7.962882
    32  H    4.347522   4.487826   5.599142   5.565619   9.218932
    33  H    3.663148   3.514876   4.493679   4.594996   7.582655
    34  H    2.938676   3.307719   4.320816   4.188648   9.493528
    35  H    3.473368   2.666603   3.988068   4.383068   9.194353
    36  H    1.077415   3.261748   3.236585   2.183221   7.376688
    37  H    3.187929   1.014805   2.119933   3.189627   7.842491
    38  H    3.262503   2.162308   1.078288   2.171339   6.536919
    39  H    6.463702   6.530840   5.944285   5.884420   1.096976
    40  H    6.946674   7.515664   6.800923   6.402995   1.097006
    41  H    8.125843   8.283869   7.633386   7.511751   1.094408
    42  H    8.169659   8.452084   7.462458   7.239511   2.173292
    43  H    7.763992   7.597429   6.697445   6.786786   2.172456
    44  H    4.389403   5.035976   4.179732   3.685107   2.917923
    45  H    7.627535   7.717422   6.479669   6.376731   4.336961
    46  H    6.219598   6.532271   5.173563   4.889974   5.827838
    47  O    4.302462   5.209379   4.064215   3.318268   7.768654
    48  H    5.073959   6.146872   5.025355   4.197816   8.261870
    49  H    4.445884   5.043884   3.966334   3.470023   8.399371
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.504975   0.000000
    18  C    2.638755   1.384935   0.000000
    19  N    2.563873   1.404532   2.207602   0.000000
    20  C    3.702494   2.262997   2.212948   1.364621   0.000000
    21  N    3.769061   2.286135   1.411192   2.215381   1.348534
    22  Zn   5.640397   4.231612   3.022922   4.230061   3.109354
    23  H   10.770768   9.995655   8.816338  10.606432   9.924930
    24  H    9.456247   8.676085   7.433721   9.367407   8.705246
    25  H    9.232659   8.570805   7.486484   9.265659   8.736888
    26  H   10.180446   9.121811   7.877791   9.452577   8.527531
    27  H    9.961061   9.006661   7.910911   9.334702   8.540067
    28  H    8.383993   7.133792   5.827486   7.313726   6.237518
    29  H    7.382873   6.606211   5.696876   7.077357   6.571177
    30  H    5.124219   4.154620   3.304835   4.523325   4.046388
    31  H    8.710837   8.035057   6.779404   8.878794   8.321598
    32  H    9.985266   9.373121   8.181054  10.203266   9.665201
    33  H    8.342513   7.814662   6.711545   8.705458   8.302368
    34  H    9.912874   8.969448   7.678581   9.493002   8.669707
    35  H    9.607614   8.786938   7.631127   9.343933   8.661183
    36  H    7.653005   6.562091   5.184726   7.036507   6.150720
    37  H    7.936371   7.051879   6.078456   7.418040   6.779801
    38  H    6.206311   5.079318   4.222987   5.127924   4.374574
    39  H    2.197465   2.827139   3.004540   4.188287   4.911724
    40  H    2.197424   2.825258   3.043177   4.153604   4.889564
    41  H    2.173687   3.475562   4.133871   4.712037   5.737780
    42  H    1.099597   2.137612   3.346336   2.832049   4.064583
    43  H    1.099662   2.137179   3.307772   2.879975   4.087865
    44  H    3.064906   2.217950   1.077827   3.263891   3.237521
    45  H    2.851516   2.154664   3.190132   1.014932   2.119502
    46  H    4.676694   3.296755   3.263255   2.162763   1.078382
    47  O    7.149045   5.650436   4.718098   5.151949   3.797424
    48  H    7.597219   6.104994   5.246081   5.518285   4.175807
    49  H    7.749335   6.255937   5.357776   5.701963   4.354208
                   21         22         23         24         25
    21  N    0.000000
    22  Zn   2.039471   0.000000
    23  H    8.779823   7.486414   0.000000
    24  H    7.470227   6.174875   1.772924   0.000000
    25  H    7.619350   6.649719   1.767223   1.777431   0.000000
    26  H    7.465911   5.865004   2.498839   2.544176   3.103453
    27  H    7.595021   6.338843   2.505126   3.099851   2.553995
    28  H    5.165702   3.289065   4.866241   3.860023   4.703402
    29  H    5.687046   5.115777   4.154262   3.798400   2.759444
    30  H    3.243290   3.292988   6.299129   5.377453   4.925283
    31  H    7.008106   5.866880   6.563118   4.873077   6.315207
    32  H    8.404967   7.287379   7.986806   6.398678   7.927149
    33  H    7.082943   6.294121   8.245514   6.515578   7.811532
    34  H    7.476634   5.958660   7.649836   6.133947   7.759000
    35  H    7.556030   6.382745   9.123448   7.496853   9.012898
    36  H    4.881032   3.223144   5.922410   4.333607   5.574938
    37  H    5.898529   5.140267  10.043648   8.362218   9.592441
    38  H    3.720073   3.355268   9.952155   8.369319   9.242756
    39  H    4.384137   5.734666  10.029127   8.552800   8.546186
    40  H    4.395661   5.758928   9.265553   7.996019   7.640427
    41  H    5.495626   7.073100  10.948304   9.626635   9.331509
    42  H    4.329708   6.243266  11.094388   9.904802   9.495567
    43  H    4.314274   6.216834  11.727288  10.349442  10.225295
    44  H    2.185691   3.156878   8.156973   6.692107   6.818876
    45  H    3.189334   5.163881  11.527183  10.332136  10.159944
    46  H    2.169338   3.417457  10.381742   9.242065   9.296488
    47  O    3.390620   2.086465   8.429596   7.372778   7.868785
    48  H    3.911931   2.748159   8.369405   7.493669   7.846116
    49  H    4.034638   2.765650   9.076264   7.989602   8.628638
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.756807   0.000000
    28  H    2.815198   3.864216   0.000000
    29  H    3.858492   2.839409   4.220625   0.000000
    30  H    5.413862   4.952042   4.249422   2.560327   0.000000
    31  H    6.351268   7.499648   5.266393   7.196840   7.018335
    32  H    7.818564   9.096611   6.749131   8.959664   8.738621
    33  H    7.972937   9.046802   6.518002   8.376929   7.743931
    34  H    6.728112   8.215688   5.191402   8.402550   8.039806
    35  H    8.263578   9.638890   6.448313   9.430892   8.683682
    36  H    4.671395   5.818423   2.576838   5.521650   4.981529
    37  H    8.853731  10.000275   6.452006   9.268658   7.869803
    38  H    8.479289   9.317812   5.773381   8.197207   6.308704
    39  H    9.742892   9.725939   8.071850   7.305962   5.430684
    40  H    9.122682   8.805025   7.799347   6.157847   4.440642
    41  H   10.837037  10.567958   9.384851   7.923119   6.135346
    42  H   10.546159  10.152545   8.898463   7.470089   5.272545
    43  H   11.075733  10.946613   9.130590   8.426043   6.115669
    44  H    7.429195   7.528105   5.530797   5.348650   3.256196
    45  H   10.363626  10.175491   8.246461   7.877255   5.344977
    46  H    8.780585   8.816689   6.429226   7.057695   4.627520
    47  O    6.348915   6.891703   3.744583   6.223034   4.639712
    48  H    6.202833   6.597738   3.857994   6.059828   4.652136
    49  H    6.923244   7.623957   4.258798   7.132569   5.585815
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.771771   0.000000
    33  H    1.777703   1.772687   0.000000
    34  H    2.536592   2.497836   3.096069   0.000000
    35  H    3.097342   2.498129   2.549966   1.755859   0.000000
    36  H    3.004541   4.430322   3.996683   3.096071   4.061342
    37  H    4.528541   4.622772   3.671655   3.660533   2.542272
    38  H    5.810391   6.544774   5.336585   5.327030   4.818040
    39  H    7.155238   8.303996   6.624137   8.672173   8.258170
    40  H    7.683706   9.070733   7.537617   9.340793   9.236106
    41  H    8.742472   9.924782   8.272767  10.382714  10.009016
    42  H    9.596655  10.941027   9.331507  10.837640  10.619408
    43  H    9.180267  10.318560   8.616333  10.270098   9.787973
    44  H    5.888401   7.322562   5.853258   7.042083   7.025315
    45  H    9.870605  11.165071   9.638415  10.454600  10.249144
    46  H    8.978481  10.290164   9.009630   9.071638   9.110657
    47  O    7.372087   8.638199   7.864634   6.831857   7.359245
    48  H    8.052390   9.381828   8.673060   7.548996   8.204884
    49  H    7.585305   8.694702   7.982744   6.732510   7.175218
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.218580   0.000000
    38  H    4.249543   2.558208   0.000000
    39  H    6.802763   6.939340   5.871470   0.000000
    40  H    7.040474   8.097926   6.826927   1.783955   0.000000
    41  H    8.379284   8.690880   7.491786   1.766791   1.768044
    42  H    8.425165   8.968907   7.137717   3.094705   2.538226
    43  H    8.225514   7.948831   6.238866   2.535143   3.094206
    44  H    4.613549   5.747946   4.301417   2.644234   2.744070
    45  H    8.035247   8.226208   5.890783   4.768446   4.714424
    46  H    6.593637   7.169227   4.661209   5.975676   5.942473
    47  O    4.465800   6.035202   4.116871   7.606738   7.604992
    48  H    5.081925   6.990254   5.088604   8.205286   8.019390
    49  H    4.748465   5.774429   3.939408   8.159276   8.322839
                   41         42         43         44         45
    41  H    0.000000
    42  H    2.491024   0.000000
    43  H    2.491293   1.760637   0.000000
    44  H    3.998694   3.847799   3.774113   0.000000
    45  H    5.008756   2.856334   2.942967   4.221620   0.000000
    46  H    6.764780   4.938684   4.975367   4.250406   2.557126
    47  O    8.850718   7.626178   7.623845   5.114341   5.870944
    48  H    9.334190   7.955692   8.136716   5.684276   6.168773
    49  H    9.474737   8.285335   8.119164   5.754055   6.370773
                   46         47         48         49
    46  H    0.000000
    47  O    3.462238   0.000000
    48  H    3.720996   0.977640   0.000000
    49  H    3.923097   0.977240   1.610873   0.000000
 Stoichiometry    C15H26N6OZn(2+)
 Framework group  C1[X(C15H26N6OZn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.405651   -3.188275    1.807223
      2          6           0       -3.971414   -3.395379    0.330407
      3          6           0       -2.607348   -2.834038    0.044935
      4          6           0       -2.188341   -1.727924   -0.675934
      5          7           0       -1.428529   -3.376587    0.580393
      6          6           0       -0.361722   -2.620351    0.195863
      7          7           0       -0.787859   -1.596740   -0.573024
      8          6           0       -3.124367    3.667795    2.352498
      9          6           0       -3.025108    4.006336    0.840642
     10          6           0       -1.894948    3.285043    0.154660
     11          6           0       -1.698991    1.944348   -0.136351
     12          7           0       -0.731302    3.919907   -0.301562
     13          6           0        0.116788    2.995612   -0.837563
     14          7           0       -0.444227    1.770529   -0.753543
     15          6           0        4.079420   -0.257005    3.400947
     16          6           0        4.870829   -0.390012    2.082304
     17          6           0        3.985171   -0.365698    0.865765
     18          6           0        2.620920   -0.176870    0.720134
     19          7           0        4.459970   -0.547364   -0.443538
     20          6           0        3.419269   -0.470179   -1.322841
     21          7           0        2.274881   -0.243769   -0.646337
     22         30           0        0.340209   -0.041888   -1.259308
     23          1           0       -5.411973   -3.592811    1.957793
     24          1           0       -4.425016   -2.124291    2.070153
     25          1           0       -3.736335   -3.703198    2.508365
     26          1           0       -4.692278   -2.908685   -0.335285
     27          1           0       -3.995936   -4.465933    0.084787
     28          1           0       -2.791037   -1.048486   -1.257390
     29          1           0       -1.381305   -4.207000    1.161311
     30          1           0        0.660707   -2.825825    0.470068
     31          1           0       -3.300740    2.596968    2.509009
     32          1           0       -3.959707    4.215369    2.801773
     33          1           0       -2.209349    3.948256    2.887314
     34          1           0       -3.969809    3.745479    0.348554
     35          1           0       -2.901358    5.089866    0.714718
     36          1           0       -2.357523    1.117027    0.070283
     37          1           0       -0.552644    4.917132   -0.242808
     38          1           0        1.085982    3.229431   -1.248291
     39          1           0        3.532205    0.692576    3.447933
     40          1           0        3.367575   -1.081960    3.528024
     41          1           0        4.768468   -0.281341    4.250858
     42          1           0        5.447548   -1.326160    2.093915
     43          1           0        5.605241    0.425547    2.013301
     44          1           0        1.890584    0.011374    1.490124
     45          1           0        5.429350   -0.711488   -0.695438
     46          1           0        3.519934   -0.578032   -2.391083
     47          8           0        0.209276   -0.209472   -3.334906
     48          1           0        0.110435   -1.063645   -3.800094
     49          1           0        0.098905    0.539983   -3.952266
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1956106      0.1533442      0.1178111
 Standard basis: LANL2DZ (5D, 7F)
 There are   270 symmetry adapted cartesian basis functions of A   symmetry.
 There are   268 symmetry adapted basis functions of A   symmetry.
   268 basis functions,   693 primitive gaussians,   270 cartesian basis functions
    88 alpha electrons       88 beta electrons
       nuclear repulsion energy      2013.9684598860 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12812 LenP2D=   49821.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   268 RedAO= T EigKep=  1.61D-03  NBF=   268
 NBsUse=   268 1.00D-06 EigRej= -1.00D+00 NBFU=   268
 Initial guess from the checkpoint file:  "crystal_high_re_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999998    0.001498    0.000142   -0.001348 Ang=   0.23 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1056.09081782     A.U. after    9 cycles
            NFock=  9  Conv=0.86D-08     -V/T= 1.9603
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12812 LenP2D=   49821.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000059353    0.000075752   -0.000027641
      3        6           0.000206533   -0.000261035    0.000074881
      4        6           0.000047632    0.000102240    0.000081294
      5        7          -0.000181480    0.000045656    0.000003205
      6        6           0.000181958    0.000065887   -0.000128615
      7        7          -0.000369551    0.000064662   -0.000020947
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000047585    0.000033751    0.000069010
     10        6           0.000001528   -0.000048313   -0.000054715
     11        6           0.000013827   -0.000010848    0.000184269
     12        7          -0.000082425    0.000105285    0.000010847
     13        6           0.000122376   -0.000206320    0.000172078
     14        7          -0.000172360    0.000170887   -0.000303335
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000007458   -0.000000071   -0.000009231
     17        6           0.000044172   -0.000008662   -0.000070512
     18        6          -0.000065793    0.000053394    0.000046709
     19        7           0.000036975   -0.000012175    0.000060514
     20        6          -0.000065197   -0.000043500    0.000065616
     21        7           0.000085144    0.000059053   -0.000246703
     22       30           0.000169154   -0.000375251   -0.000021100
     23        1           0.000002147    0.000006496   -0.000002627
     24        1           0.000001080    0.000016170    0.000007653
     25        1          -0.000005233    0.000004084   -0.000014119
     26        1           0.000016702   -0.000001160   -0.000024400
     27        1          -0.000006370   -0.000000921    0.000030909
     28        1          -0.000017642   -0.000043692   -0.000024953
     29        1           0.000020202   -0.000014268   -0.000021229
     30        1          -0.000007581   -0.000001167    0.000043961
     31        1          -0.000000089   -0.000028775    0.000010000
     32        1           0.000013650   -0.000014019   -0.000011924
     33        1           0.000004969   -0.000007905    0.000002407
     34        1           0.000001098   -0.000016011   -0.000001583
     35        1           0.000005897    0.000003434   -0.000010434
     36        1          -0.000026676   -0.000001904   -0.000079236
     37        1           0.000000839   -0.000009821   -0.000008213
     38        1          -0.000036629    0.000034231   -0.000031090
     39        1          -0.000004809    0.000007967   -0.000002655
     40        1          -0.000000673    0.000005455   -0.000005259
     41        1          -0.000005227    0.000002588   -0.000003526
     42        1          -0.000000003   -0.000000385    0.000007450
     43        1           0.000000111   -0.000003512    0.000004247
     44        1          -0.000000884   -0.000008001   -0.000006741
     45        1          -0.000005194    0.000009883   -0.000010801
     46        1           0.000012544    0.000006005    0.000001789
     47        8           0.000111240    0.000204850    0.000334896
     48        1          -0.000020427   -0.000027159    0.000077263
     49        1           0.000005889    0.000027735   -0.000154289
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000375251 RMS     0.000089345

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000305264 RMS     0.000043899
 Search for a local minimum.
 Step number  22 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   18   19   20   21   22
 DE= -2.13D-05 DEPred=-9.43D-06 R= 2.26D+00
 TightC=F SS=  1.41D+00  RLast= 9.47D-02 DXNew= 3.0333D+00 2.8416D-01
 Trust test= 2.26D+00 RLast= 9.47D-02 DXMaxT set to 1.80D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  0
     Eigenvalues ---    0.00056   0.00160   0.00227   0.00231   0.00231
     Eigenvalues ---    0.00240   0.00634   0.00777   0.00932   0.01008
     Eigenvalues ---    0.01398   0.01440   0.01472   0.01590   0.01764
     Eigenvalues ---    0.01852   0.01855   0.01862   0.01892   0.01963
     Eigenvalues ---    0.02000   0.02068   0.02209   0.02262   0.02299
     Eigenvalues ---    0.02483   0.02913   0.03083   0.03452   0.04011
     Eigenvalues ---    0.04040   0.04171   0.04452   0.04699   0.05234
     Eigenvalues ---    0.05307   0.05309   0.05348   0.05366   0.05376
     Eigenvalues ---    0.05550   0.05559   0.05571   0.05999   0.06793
     Eigenvalues ---    0.07754   0.09284   0.09424   0.09445   0.09448
     Eigenvalues ---    0.10690   0.11447   0.11603   0.12324   0.12857
     Eigenvalues ---    0.12897   0.12927   0.15782   0.15982   0.15989
     Eigenvalues ---    0.15997   0.15999   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16001   0.16002   0.16003
     Eigenvalues ---    0.16007   0.16012   0.16024   0.16034   0.16101
     Eigenvalues ---    0.16332   0.16562   0.18801   0.20284   0.22132
     Eigenvalues ---    0.22362   0.22769   0.22793   0.23384   0.23537
     Eigenvalues ---    0.23981   0.24197   0.24354   0.24824   0.24875
     Eigenvalues ---    0.25597   0.27403   0.27446   0.28030   0.31832
     Eigenvalues ---    0.31953   0.32256   0.33710   0.33721   0.33765
     Eigenvalues ---    0.33787   0.33843   0.33906   0.34021   0.34024
     Eigenvalues ---    0.34091   0.34104   0.34137   0.34207   0.34239
     Eigenvalues ---    0.34259   0.34399   0.35740   0.36096   0.36196
     Eigenvalues ---    0.36328   0.36343   0.36372   0.39258   0.39591
     Eigenvalues ---    0.40322   0.42735   0.42876   0.43056   0.45324
     Eigenvalues ---    0.45418   0.45531   0.45551   0.45577   0.45972
     Eigenvalues ---    0.48839   0.49403   0.49722   0.50041   0.53342
     Eigenvalues ---    0.54367   0.54885   0.553731000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    22   21   20   19   18
 RFO step:  Lambda=-1.58782541D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.58091   -0.56992   -0.13914    0.13744   -0.00929
 Iteration  1 RMS(Cart)=  0.01190984 RMS(Int)=  0.00006957
 Iteration  2 RMS(Cart)=  0.00008374 RMS(Int)=  0.00000384
 Iteration  3 RMS(Cart)=  0.00000002 RMS(Int)=  0.00000384
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39531   0.00001   0.00000   0.00000   0.00000  -6.39531
    Y1       -5.00424   0.00001   0.00000   0.00000   0.00000  -5.00424
    Z1        5.81252  -0.00001   0.00000   0.00000   0.00000   5.81252
    X8       -3.86639   0.00003   0.00000   0.00000   0.00000  -3.86639
    Y8        7.95286  -0.00006   0.00000   0.00000   0.00000   7.95286
    Z8        5.10348   0.00003   0.00000   0.00000   0.00000   5.10348
   X15        9.87690  -0.00002   0.00000   0.00000   0.00000   9.87690
   Y15        0.52829   0.00001   0.00000   0.00000   0.00000   0.52829
   Z15        4.60239  -0.00003   0.00000   0.00000   0.00000   4.60239
    R1        2.93513   0.00000  -0.00012   0.00002  -0.00010   2.93503
    R2        2.06923  -0.00001  -0.00004   0.00000  -0.00004   2.06919
    R3        2.07144   0.00002   0.00007   0.00000   0.00007   2.07151
    R4        2.07417  -0.00001  -0.00001  -0.00001  -0.00002   2.07415
    R5        2.83917   0.00001   0.00006  -0.00004   0.00001   2.83918
    R6        2.06980   0.00000   0.00003  -0.00002   0.00001   2.06981
    R7        2.07613   0.00000  -0.00005   0.00002  -0.00002   2.07611
    R8        2.61760   0.00006   0.00025   0.00002   0.00026   2.61786
    R9        2.65282  -0.00012  -0.00033  -0.00012  -0.00045   2.65237
   R10        2.66522  -0.00007  -0.00023  -0.00002  -0.00025   2.66497
   R11        2.03790   0.00000  -0.00002   0.00001   0.00000   2.03790
   R12        2.57574   0.00009   0.00019   0.00000   0.00019   2.57593
   R13        1.91719   0.00000   0.00001   0.00000   0.00001   1.91720
   R14        2.54977   0.00001  -0.00003   0.00007   0.00004   2.54981
   R15        2.03772  -0.00001  -0.00003   0.00002  -0.00002   2.03771
   R16        3.85480   0.00004   0.00069  -0.00009   0.00060   3.85540
   R17        2.93375  -0.00003  -0.00025  -0.00012  -0.00036   2.93338
   R18        2.07205   0.00003   0.00010   0.00004   0.00013   2.07218
   R19        2.06964  -0.00002  -0.00003  -0.00004  -0.00007   2.06957
   R20        2.07177   0.00000  -0.00005   0.00002  -0.00003   2.07174
   R21        2.84597   0.00000   0.00013   0.00010   0.00023   2.84620
   R22        2.07238   0.00000   0.00006   0.00003   0.00009   2.07248
   R23        2.07458   0.00001   0.00004   0.00000   0.00004   2.07462
   R24        2.61886   0.00000   0.00035  -0.00014   0.00021   2.61906
   R25        2.64917  -0.00003  -0.00047   0.00012  -0.00034   2.64882
   R26        2.66282   0.00006   0.00013   0.00015   0.00028   2.66310
   R27        2.03602  -0.00002  -0.00011   0.00001  -0.00010   2.03592
   R28        2.57785   0.00007   0.00025  -0.00004   0.00022   2.57807
   R29        1.91770  -0.00001   0.00000  -0.00003  -0.00003   1.91767
   R30        2.55122  -0.00011  -0.00023  -0.00011  -0.00034   2.55088
   R31        2.03767   0.00000  -0.00004   0.00003  -0.00001   2.03766
   R32        3.85244   0.00008   0.00209  -0.00047   0.00162   3.85406
   R33        2.91706   0.00001   0.00016  -0.00001   0.00015   2.91721
   R34        2.07298   0.00001  -0.00001   0.00003   0.00002   2.07300
   R35        2.07304  -0.00001  -0.00002  -0.00001  -0.00004   2.07300
   R36        2.06813  -0.00001  -0.00002  -0.00001  -0.00002   2.06811
   R37        2.84399   0.00002  -0.00001   0.00003   0.00002   2.84401
   R38        2.07794   0.00000  -0.00002   0.00000  -0.00002   2.07792
   R39        2.07806   0.00000  -0.00002   0.00001  -0.00001   2.07805
   R40        2.61715   0.00005   0.00008   0.00004   0.00012   2.61727
   R41        2.65418  -0.00004  -0.00003  -0.00005  -0.00007   2.65411
   R42        2.66677   0.00002  -0.00014   0.00009  -0.00005   2.66672
   R43        2.03680  -0.00001  -0.00006   0.00000  -0.00005   2.03674
   R44        2.57876   0.00004   0.00016   0.00000   0.00016   2.57892
   R45        1.91794   0.00000   0.00000   0.00000   0.00000   1.91794
   R46        2.54836  -0.00005  -0.00015  -0.00002  -0.00017   2.54819
   R47        2.03785   0.00000  -0.00002   0.00000  -0.00002   2.03782
   R48        3.85404   0.00003  -0.00052   0.00012  -0.00040   3.85364
   R49        3.94285  -0.00031   0.00224  -0.00176   0.00048   3.94333
   R50        1.84747   0.00000  -0.00009   0.00007  -0.00002   1.84745
   R51        1.84672   0.00012  -0.00003   0.00002  -0.00001   1.84670
    A1        1.91603   0.00000  -0.00001   0.00000  -0.00001   1.91602
    A2        1.94167   0.00001   0.00004   0.00009   0.00013   1.94180
    A3        1.95448  -0.00001   0.00000  -0.00003  -0.00003   1.95445
    A4        1.88534   0.00000   0.00006  -0.00003   0.00003   1.88537
    A5        1.87472   0.00001   0.00006  -0.00009  -0.00003   1.87468
    A6        1.88905   0.00000  -0.00015   0.00006  -0.00009   1.88897
    A7        1.96565   0.00000   0.00000  -0.00010  -0.00011   1.96554
    A8        1.91201   0.00001   0.00012   0.00013   0.00025   1.91226
    A9        1.91374  -0.00001  -0.00009  -0.00007  -0.00015   1.91359
   A10        1.89235  -0.00002  -0.00045  -0.00006  -0.00052   1.89183
   A11        1.91969   0.00002   0.00028   0.00013   0.00041   1.92009
   A12        1.85711   0.00000   0.00015  -0.00001   0.00013   1.85725
   A13        2.30753  -0.00020  -0.00095  -0.00027  -0.00122   2.30631
   A14        2.14781   0.00018   0.00079   0.00019   0.00099   2.14880
   A15        1.82669   0.00002   0.00010   0.00007   0.00016   1.82686
   A16        1.91418   0.00000  -0.00002  -0.00015  -0.00017   1.91401
   A17        2.23274  -0.00002  -0.00032   0.00008  -0.00024   2.23250
   A18        2.13613   0.00002   0.00030   0.00008   0.00038   2.13651
   A19        1.91261   0.00000  -0.00013   0.00010  -0.00003   1.91258
   A20        2.18198   0.00002   0.00011   0.00009   0.00020   2.18218
   A21        2.18859  -0.00002   0.00002  -0.00019  -0.00017   2.18842
   A22        1.91185  -0.00002   0.00010  -0.00019  -0.00009   1.91176
   A23        2.17081  -0.00002  -0.00032   0.00002  -0.00030   2.17051
   A24        2.20052   0.00004   0.00023   0.00017   0.00040   2.20092
   A25        1.85941   0.00001  -0.00004   0.00016   0.00013   1.85954
   A26        2.20866   0.00021   0.00174   0.00102   0.00275   2.21141
   A27        2.20846  -0.00022  -0.00179  -0.00117  -0.00296   2.20550
   A28        1.94148   0.00000   0.00023  -0.00002   0.00021   1.94169
   A29        1.91689   0.00000  -0.00006   0.00002  -0.00004   1.91685
   A30        1.94541   0.00000   0.00003  -0.00006  -0.00003   1.94538
   A31        1.88287   0.00000  -0.00013  -0.00004  -0.00017   1.88271
   A32        1.89067  -0.00001  -0.00013   0.00002  -0.00011   1.89057
   A33        1.88448   0.00000   0.00005   0.00008   0.00013   1.88461
   A34        1.96830   0.00002   0.00047   0.00014   0.00060   1.96890
   A35        1.90713  -0.00001   0.00014  -0.00009   0.00004   1.90718
   A36        1.91149   0.00000  -0.00023   0.00000  -0.00023   1.91126
   A37        1.90513  -0.00001  -0.00013   0.00014   0.00001   1.90514
   A38        1.91332  -0.00001  -0.00024  -0.00018  -0.00043   1.91290
   A39        1.85501   0.00001  -0.00003  -0.00001  -0.00003   1.85498
   A40        2.29842   0.00004   0.00002   0.00037   0.00038   2.29880
   A41        2.15825  -0.00006  -0.00029  -0.00022  -0.00050   2.15774
   A42        1.82596   0.00001   0.00028  -0.00013   0.00015   1.82611
   A43        1.91476  -0.00003  -0.00020  -0.00005  -0.00026   1.91450
   A44        2.23466   0.00004   0.00046   0.00003   0.00048   2.23514
   A45        2.13359  -0.00001  -0.00019   0.00003  -0.00016   2.13343
   A46        1.91461  -0.00002  -0.00026   0.00025  -0.00001   1.91460
   A47        2.18012   0.00002   0.00018  -0.00009   0.00009   2.18021
   A48        2.18845   0.00000   0.00009  -0.00016  -0.00007   2.18838
   A49        1.90927   0.00001   0.00030  -0.00028   0.00001   1.90928
   A50        2.16705  -0.00004  -0.00066   0.00013  -0.00052   2.16652
   A51        2.20680   0.00003   0.00036   0.00016   0.00052   2.20732
   A52        1.86018   0.00001  -0.00011   0.00021   0.00011   1.86029
   A53        2.16636  -0.00002   0.00044   0.00010   0.00053   2.16689
   A54        2.25416   0.00000  -0.00034  -0.00038  -0.00069   2.25348
   A55        1.94650  -0.00001  -0.00004  -0.00002  -0.00007   1.94643
   A56        1.94641   0.00000  -0.00007   0.00003  -0.00004   1.94637
   A57        1.91632   0.00000  -0.00005   0.00005  -0.00001   1.91631
   A58        1.89896   0.00000   0.00005  -0.00004   0.00001   1.89896
   A59        1.87555   0.00000   0.00001  -0.00007  -0.00005   1.87550
   A60        1.87745   0.00000   0.00011   0.00005   0.00017   1.87762
   A61        1.96863   0.00002  -0.00004   0.00004   0.00000   1.96862
   A62        1.91053  -0.00001  -0.00014   0.00001  -0.00013   1.91039
   A63        1.90933  -0.00001   0.00001  -0.00003  -0.00002   1.90931
   A64        1.90810   0.00000   0.00006  -0.00003   0.00003   1.90813
   A65        1.90744   0.00000   0.00012   0.00002   0.00015   1.90758
   A66        1.85646   0.00000  -0.00002  -0.00001  -0.00003   1.85643
   A67        2.30084   0.00000  -0.00020  -0.00002  -0.00022   2.30062
   A68        2.15617   0.00000   0.00016   0.00004   0.00020   2.15637
   A69        1.82617   0.00000   0.00004  -0.00002   0.00003   1.82620
   A70        1.91443  -0.00001  -0.00008  -0.00001  -0.00010   1.91433
   A71        2.23467   0.00001   0.00020  -0.00002   0.00018   2.23486
   A72        2.13397   0.00000  -0.00008   0.00002  -0.00007   2.13391
   A73        1.91298   0.00000  -0.00006   0.00004  -0.00001   1.91297
   A74        2.18359   0.00001   0.00009   0.00002   0.00012   2.18371
   A75        2.18661  -0.00001  -0.00004  -0.00007  -0.00010   2.18651
   A76        1.91074   0.00001  -0.00006   0.00000  -0.00006   1.91068
   A77        2.16694  -0.00002   0.00005  -0.00001   0.00004   2.16697
   A78        2.20551   0.00000   0.00001   0.00001   0.00002   2.20553
   A79        1.86046   0.00000   0.00016  -0.00002   0.00014   1.86060
   A80        2.11642  -0.00009  -0.00007  -0.00043  -0.00050   2.11591
   A81        2.30616   0.00009  -0.00011   0.00041   0.00030   2.30645
   A82        1.96210  -0.00008  -0.00043   0.00094   0.00049   1.96259
   A83        1.92626   0.00010   0.00077   0.00039   0.00117   1.92742
   A84        1.81188   0.00005  -0.00034  -0.00224  -0.00258   1.80930
   A85        1.95892   0.00003   0.00134  -0.00073   0.00062   1.95954
   A86        1.86927  -0.00004   0.00054   0.00172   0.00226   1.87153
   A87        1.92897  -0.00007  -0.00212  -0.00015  -0.00227   1.92671
   A88        2.15300  -0.00015  -0.00307  -0.00222  -0.00529   2.14771
   A89        2.18210   0.00015   0.00244   0.00269   0.00514   2.18724
   A90        1.93696  -0.00001   0.00069  -0.00028   0.00041   1.93737
    D1        3.11919  -0.00001  -0.00038  -0.00069  -0.00107   3.11812
    D2        1.01168   0.00001   0.00010  -0.00062  -0.00052   1.01116
    D3       -1.02032   0.00000  -0.00009  -0.00064  -0.00073  -1.02105
    D4        1.03330  -0.00002  -0.00048  -0.00070  -0.00118   1.03212
    D5       -1.07421   0.00001   0.00001  -0.00064  -0.00063  -1.07484
    D6       -3.10621   0.00000  -0.00019  -0.00066  -0.00085  -3.10706
    D7       -1.08323  -0.00001  -0.00032  -0.00082  -0.00114  -1.08437
    D8        3.09244   0.00001   0.00017  -0.00075  -0.00058   3.09185
    D9        1.06044   0.00001  -0.00003  -0.00077  -0.00080   1.05964
   D10       -1.88988   0.00003   0.00194  -0.00253  -0.00058  -1.89046
   D11        1.19181   0.00001   0.00047  -0.00283  -0.00235   1.18946
   D12        0.22887   0.00003   0.00178  -0.00248  -0.00069   0.22817
   D13       -2.97264   0.00001   0.00032  -0.00278  -0.00247  -2.97510
   D14        2.25297   0.00003   0.00185  -0.00246  -0.00060   2.25236
   D15       -0.94853   0.00001   0.00039  -0.00276  -0.00238  -0.95091
   D16        3.08300   0.00000  -0.00101  -0.00044  -0.00146   3.08154
   D17       -0.07645  -0.00002  -0.00404   0.00041  -0.00363  -0.08008
   D18       -0.00671   0.00001   0.00023  -0.00019   0.00004  -0.00666
   D19        3.11703  -0.00001  -0.00279   0.00067  -0.00212   3.11491
   D20       -3.09206   0.00002   0.00156  -0.00049   0.00108  -3.09099
   D21        0.05350   0.00002   0.00090   0.00031   0.00121   0.05471
   D22        0.00368  -0.00001   0.00040  -0.00073  -0.00033   0.00334
   D23       -3.13395   0.00000  -0.00027   0.00007  -0.00020  -3.13415
   D24        0.00737   0.00000  -0.00078   0.00103   0.00026   0.00763
   D25       -3.01645   0.00002   0.00014   0.00105   0.00120  -3.01524
   D26       -3.11755   0.00001   0.00205   0.00024   0.00229  -3.11526
   D27        0.14182   0.00003   0.00298   0.00025   0.00323   0.14506
   D28        0.00083   0.00000  -0.00091   0.00142   0.00051   0.00134
   D29       -3.13656  -0.00001  -0.00184   0.00028  -0.00156  -3.13813
   D30        3.13843   0.00000  -0.00024   0.00062   0.00038   3.13881
   D31        0.00104  -0.00001  -0.00118  -0.00052  -0.00169  -0.00065
   D32       -0.00493   0.00000   0.00102  -0.00149  -0.00047  -0.00540
   D33        3.01890   0.00002   0.00041  -0.00131  -0.00091   3.01799
   D34        3.13237   0.00001   0.00197  -0.00033   0.00165   3.13402
   D35       -0.12698   0.00003   0.00136  -0.00015   0.00121  -0.12577
   D36        0.81676  -0.00004  -0.00602  -0.00019  -0.00621   0.81054
   D37        3.01844   0.00002  -0.00397  -0.00013  -0.00410   3.01434
   D38       -1.19744   0.00001  -0.00626  -0.00137  -0.00763  -1.20507
   D39       -2.18417  -0.00004  -0.00510  -0.00030  -0.00540  -2.18958
   D40        0.01751   0.00002  -0.00305  -0.00025  -0.00329   0.01421
   D41        2.08481   0.00002  -0.00534  -0.00148  -0.00682   2.07799
   D42       -1.05719   0.00000   0.00014  -0.00068  -0.00054  -1.05773
   D43        1.06490   0.00000   0.00039  -0.00048  -0.00009   1.06481
   D44        3.09030   0.00000   0.00031  -0.00054  -0.00024   3.09006
   D45       -3.14045   0.00000   0.00021  -0.00064  -0.00044  -3.14088
   D46       -1.01835   0.00000   0.00045  -0.00044   0.00001  -1.01834
   D47        1.00705   0.00000   0.00037  -0.00050  -0.00014   1.00691
   D48        1.05498   0.00000   0.00016  -0.00072  -0.00055   1.05442
   D49       -3.10611  -0.00001   0.00041  -0.00052  -0.00011  -3.10622
   D50       -1.08071   0.00000   0.00032  -0.00058  -0.00025  -1.08097
   D51        1.19157   0.00000  -0.00422  -0.00423  -0.00846   1.18311
   D52       -1.90839   0.00000  -0.00440  -0.00499  -0.00940  -1.91779
   D53       -0.93166   0.00000  -0.00462  -0.00430  -0.00892  -0.94058
   D54        2.25157   0.00000  -0.00480  -0.00506  -0.00986   2.24170
   D55       -2.95696   0.00000  -0.00438  -0.00426  -0.00864  -2.96560
   D56        0.22627   0.00001  -0.00456  -0.00503  -0.00959   0.21668
   D57       -3.10459   0.00001  -0.00060  -0.00066  -0.00126  -3.10585
   D58        0.01713   0.00003   0.00263  -0.00038   0.00225   0.01937
   D59        0.00119   0.00000  -0.00045   0.00000  -0.00046   0.00073
   D60        3.12290   0.00003   0.00278   0.00027   0.00305   3.12595
   D61        3.10826  -0.00002   0.00011   0.00000   0.00011   3.10837
   D62       -0.03679  -0.00001   0.00094   0.00024   0.00118  -0.03561
   D63       -0.00120  -0.00002  -0.00003  -0.00060  -0.00063  -0.00183
   D64        3.13694   0.00000   0.00080  -0.00036   0.00044   3.13737
   D65       -0.00076   0.00001   0.00078   0.00060   0.00138   0.00062
   D66        3.07113  -0.00004   0.00113  -0.00038   0.00075   3.07189
   D67       -3.12384  -0.00001  -0.00224   0.00035  -0.00189  -3.12574
   D68       -0.05195  -0.00006  -0.00188  -0.00063  -0.00252  -0.05447
   D69        0.00077   0.00003   0.00052   0.00101   0.00153   0.00231
   D70       -3.12900   0.00000   0.00055  -0.00024   0.00031  -3.12869
   D71       -3.13734   0.00001  -0.00031   0.00077   0.00046  -3.13688
   D72        0.01607  -0.00002  -0.00029  -0.00048  -0.00077   0.01530
   D73       -0.00001  -0.00003  -0.00078  -0.00098  -0.00176  -0.00177
   D74       -3.06719   0.00003  -0.00120   0.00004  -0.00116  -3.06835
   D75        3.12942   0.00000  -0.00082   0.00031  -0.00051   3.12892
   D76        0.06225   0.00006  -0.00123   0.00132   0.00009   0.06234
   D77       -0.12035   0.00005   0.00389  -0.00148   0.00241  -0.11795
   D78       -2.30427  -0.00004   0.00214  -0.00218  -0.00004  -2.30431
   D79        1.85887   0.00005   0.00358  -0.00269   0.00089   1.85976
   D80        2.93506  -0.00001   0.00435  -0.00266   0.00169   2.93675
   D81        0.75114  -0.00011   0.00260  -0.00335  -0.00076   0.75038
   D82       -1.36891  -0.00001   0.00404  -0.00387   0.00017  -1.36874
   D83       -1.06558   0.00000  -0.00016  -0.00022  -0.00038  -1.06596
   D84        3.08908   0.00000  -0.00011  -0.00021  -0.00032   3.08876
   D85        1.06124   0.00000  -0.00002  -0.00019  -0.00020   1.06104
   D86        1.06143   0.00000  -0.00018  -0.00027  -0.00044   1.06099
   D87       -1.06710  -0.00001  -0.00013  -0.00026  -0.00039  -1.06748
   D88       -3.09493   0.00000  -0.00004  -0.00024  -0.00027  -3.09520
   D89        3.14067   0.00000  -0.00011  -0.00015  -0.00026   3.14041
   D90        1.01215   0.00000  -0.00006  -0.00014  -0.00021   1.01194
   D91       -1.01569   0.00000   0.00003  -0.00012  -0.00009  -1.01578
   D92        0.06891  -0.00001   0.00384   0.00073   0.00457   0.07349
   D93       -3.07535  -0.00001   0.00384   0.00155   0.00539  -3.06995
   D94        2.19881   0.00000   0.00368   0.00075   0.00442   2.20323
   D95       -0.94545  -0.00001   0.00368   0.00156   0.00524  -0.94021
   D96       -2.05898   0.00000   0.00376   0.00073   0.00449  -2.05449
   D97        1.07995  -0.00001   0.00376   0.00155   0.00531   1.08526
   D98        3.14037  -0.00001   0.00061  -0.00013   0.00048   3.14085
   D99        0.01496   0.00000  -0.00159   0.00051  -0.00109   0.01388
   D100       0.00107  -0.00001   0.00061  -0.00083  -0.00022   0.00085
   D101      -3.12433   0.00000  -0.00159  -0.00020  -0.00179  -3.12612
   D102      -3.14059   0.00001  -0.00014  -0.00044  -0.00058  -3.14116
   D103       0.00164   0.00000  -0.00069  -0.00038  -0.00107   0.00057
   D104      -0.00105   0.00001  -0.00014   0.00019   0.00005  -0.00099
   D105       3.14118   0.00000  -0.00069   0.00024  -0.00044   3.14074
   D106      -0.00072   0.00001  -0.00086   0.00117   0.00032  -0.00041
   D107       3.12418   0.00001  -0.00181  -0.00120  -0.00300   3.12117
   D108       3.12579   0.00000   0.00120   0.00058   0.00178   3.12757
   D109      -0.03250   0.00000   0.00025  -0.00179  -0.00154  -0.03404
   D110       0.00064   0.00000  -0.00040   0.00054   0.00014   0.00078
   D111      -3.13978  -0.00001  -0.00026   0.00024  -0.00002  -3.13980
   D112      -3.14159   0.00001   0.00015   0.00049   0.00064  -3.14095
   D113       0.00118   0.00000   0.00029   0.00019   0.00048   0.00166
   D114       0.00004   0.00000   0.00076  -0.00104  -0.00028  -0.00023
   D115      -3.12230   0.00000   0.00184   0.00171   0.00356  -3.11874
   D116       3.14043   0.00000   0.00062  -0.00072  -0.00011   3.14032
   D117       0.01808   0.00000   0.00170   0.00202   0.00373   0.02181
   D118      -1.14001  -0.00001  -0.00773  -0.00350  -0.01122  -1.15123
   D119       1.06346  -0.00001  -0.00668  -0.00250  -0.00919   1.05427
   D120      -3.13424  -0.00008  -0.00655  -0.00092  -0.00746   3.14148
   D121       1.98001  -0.00001  -0.00895  -0.00657  -0.01552   1.96449
   D122      -2.09971  -0.00001  -0.00790  -0.00558  -0.01348  -2.11319
   D123      -0.01423  -0.00009  -0.00776  -0.00399  -0.01176  -0.02598
   D124      -0.54622  -0.00004   0.01222   0.01416   0.02637  -0.51985
   D125       2.42114  -0.00004   0.01281   0.01556   0.02836   2.44950
   D126      -2.62517   0.00004   0.01263   0.01341   0.02605  -2.59912
   D127       0.34219   0.00004   0.01322   0.01481   0.02803   0.37022
   D128       1.51921   0.00006   0.01191   0.01330   0.02521   1.54442
   D129      -1.79662   0.00007   0.01250   0.01470   0.02720  -1.76942
         Item               Value     Threshold  Converged?
 Maximum Force            0.000305     0.000450     YES
 RMS     Force            0.000044     0.000300     YES
 Maximum Displacement     0.067649     0.001800     NO 
 RMS     Displacement     0.011914     0.001200     NO 
 Predicted change in Energy=-4.803072D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384250   -2.648132    3.075852
      2          6           0       -3.303796   -2.985208    1.561856
      3          6           0       -2.042413   -2.477153    0.923038
      4          6           0       -1.802532   -1.442917    0.033148
      5          7           0       -0.771413   -2.994680    1.217572
      6          6           0        0.177020   -2.293256    0.534499
      7          7           0       -0.416361   -1.329556   -0.200209
      8          6           0       -2.046003    4.208473    2.700645
      9          6           0       -2.282781    4.419706    1.181143
     10          6           0       -1.335935    3.619419    0.325870
     11          6           0       -1.208822    2.254833    0.119474
     12          7           0       -0.307227    4.190059   -0.436287
     13          6           0        0.399485    3.206612   -1.064447
     14          7           0       -0.126525    2.004487   -0.747676
     15          6           0        5.226630    0.279561    2.435481
     16          6           0        5.697902    0.008304    0.990697
     17          6           0        4.558975   -0.062182    0.009441
     18          6           0        3.197689    0.145110    0.158278
     19          7           0        4.723017   -0.380540   -1.348623
     20          6           0        3.509606   -0.362795   -1.972914
     21          7           0        2.549783   -0.044195   -1.080986
     22         30           0        0.526380    0.140230   -1.255360
     23          1           0       -4.329136   -3.017331    3.487973
     24          1           0       -3.340296   -1.565950    3.244955
     25          1           0       -2.571829   -3.117884    3.645072
     26          1           0       -4.158446   -2.540177    1.041094
     27          1           0       -3.385607   -4.071639    1.420569
     28          1           0       -2.524358   -0.804782   -0.451329
     29          1           0       -0.590235   -3.774271    1.841035
     30          1           0        1.235437   -2.493360    0.584098
     31          1           0       -2.188139    3.158431    2.982834
     32          1           0       -2.758521    4.810188    3.274802
     33          1           0       -1.033928    4.510387    2.994690
     34          1           0       -3.314254    4.141409    0.933385
     35          1           0       -2.185271    5.486219    0.939706
     36          1           0       -1.803327    1.461129    0.540549
     37          1           0       -0.121368    5.185049   -0.508714
     38          1           0        1.250165    3.386014   -1.702293
     39          1           0        4.703813    1.240705    2.514493
     40          1           0        4.562735   -0.514911    2.798023
     41          1           0        6.090755    0.319767    3.105836
     42          1           0        6.263014   -0.934479    0.960676
     43          1           0        6.396766    0.798477    0.680116
     44          1           0        2.661779    0.422909    1.051182
     45          1           0        5.609309   -0.591477   -1.795919
     46          1           0        3.364285   -0.575322   -3.020099
     47          8           0       -0.068414   -0.207925   -3.224980
     48          1           0       -0.286888   -1.097445   -3.566713
     49          1           0       -0.296244    0.483458   -3.876954
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553151   0.000000
     3  C    2.542513   1.502430   0.000000
     4  C    3.634890   2.639963   1.385313   0.000000
     5  N    3.224937   2.555696   1.403576   2.207721   0.000000
     6  C    4.389426   3.694637   2.260678   2.212026   1.363125
     7  N    4.612980   3.766077   2.285324   1.410240   2.215581
     8  C    6.996050   7.391070   6.917911   6.254041   7.463879
     9  C    7.399830   7.484661   6.905871   5.993236   7.566946
    10  C    7.144242   7.001516   6.166353   5.092214   6.697770
    11  C    6.124682   5.824724   4.871579   3.746104   5.380941
    12  N    8.280341   8.028477   7.022133   5.846941   7.387231
    13  C    8.107821   7.677916   6.497550   5.260391   6.710785
    14  N    6.846824   6.350279   5.152379   3.911941   5.410152
    15  C    9.117496   9.175517   7.919972   7.625435   6.941216
    16  C    9.689686   9.503572   8.129855   7.699315   7.135924
    17  C    8.898587   8.530957   7.088376   6.509667   6.202593
    18  C    7.722459   7.351070   5.909297   5.247828   5.170508
    19  N    9.510296   8.926640   7.438230   6.754311   6.603623
    20  C    8.845228   8.111355   6.609233   5.780117   5.952574
    21  N    7.698866   7.063891   5.569889   4.705355   5.001907
    22  Zn   6.467410   5.689931   4.265537   3.096843   4.198490
    23  H    1.094970   2.182265   3.478475   4.560518   4.220501
    24  H    1.096196   2.201919   2.811777   3.563083   3.570814
    25  H    1.097591   2.212050   2.846100   4.055037   3.024803
    26  H    2.179742   1.095296   2.120261   2.787520   3.421946
    27  H    2.183194   1.098630   2.143383   3.367676   2.834618
    28  H    4.071653   3.068337   2.217652   1.078409   3.264000
    29  H    3.255685   2.839713   2.152685   3.189565   1.014541
    30  H    5.251125   4.669321   3.295367   3.261324   2.163344
    31  H    5.929208   6.403762   6.001984   5.479211   6.556221
    32  H    7.487166   7.999981   7.690836   7.107993   8.312446
    33  H    7.534918   7.961736   7.357615   6.693527   7.717064
    34  H    7.119897   7.154282   6.739663   5.854949   7.580934
    35  H    8.495195   8.567569   7.964672   6.998662   8.602433
    36  H    5.080660   4.802540   3.964030   2.948040   4.623574
    37  H    9.211636   9.009340   8.028055   6.859290   8.385141
    38  H    8.984397   8.484438   7.218737   5.970703   7.302441
    39  H    8.991937   9.104265   7.865543   7.462668   7.042626
    40  H    8.233007   8.337433   7.141005   7.001597   6.090995
    41  H    9.929000  10.077912   8.873319   8.651731   7.851143
    42  H   10.023985   9.802589   8.447566   8.134608   7.334410
    43  H   10.643634  10.449624   9.055855   8.524723   8.127711
    44  H    7.077079   6.889422   5.527767   4.944469   4.847103
    45  H   10.433029   9.820796   8.336507   7.681525   7.454537
    46  H    9.327373   8.441869   6.956843   6.063912   6.396495
    47  O    7.526610   6.410522   5.123682   3.892013   5.291169
    48  H    7.491459   6.242404   5.014312   3.921164   5.169492
    49  H    8.227038   7.117420   5.903748   4.611802   6.186875
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349302   0.000000
     8  C    7.204617   6.460685   0.000000
     9  C    7.178623   6.200457   1.552279   0.000000
    10  C    6.106741   5.061100   2.547692   1.506143   0.000000
    11  C    4.772622   3.684839   3.343655   2.639546   1.385948
    12  N    6.573454   5.525739   3.586645   2.563519   1.401697
    13  C    5.731900   4.689279   4.600005   3.702542   2.261652
    14  N    4.495187   3.391101   4.520273   3.768695   2.285427
    15  C    5.977598   6.432688   8.270299   8.666339   7.659789
    16  C    5.998785   6.371211   8.974041   9.120748   7.934545
    17  C    4.945190   5.138498   8.313050   8.262556   6.957318
    18  C    3.900207   3.919759   7.104284   7.025238   5.714250
    19  N    5.279272   5.350952   9.125527   8.861336   7.450805
    20  C    4.595642   4.414785   8.579244   8.146910   6.679948
    21  N    3.646652   3.350512   7.314859   6.956817   5.522690
    22  Zn   3.040971   2.040190   6.230387   5.669377   4.251265
    23  H    5.436243   5.635697   7.618716   8.050997   7.937544
    24  H    4.499673   4.524868   5.942678   6.419169   6.279058
    25  H    4.232239   4.757136   7.405669   7.935348   7.611556
    26  H    4.371942   4.124274   7.263663   7.209556   6.813130
    27  H    4.079225   4.354579   8.484891   8.566007   8.034419
    28  H    3.238033   2.186802   5.941085   5.478923   4.646498
    29  H    2.118754   3.189598   8.159803   8.392939   7.584091
    30  H    1.078308   2.167490   7.756428   7.779768   6.636618
    31  H    6.427225   5.780397   1.096549   2.201332   2.828112
    32  H    8.160000   7.433564   1.095171   2.182250   3.483947
    33  H    7.335427   6.685335   1.096317   2.203818   2.829775
    34  H    7.331646   6.293988   2.176273   1.096708   2.134314
    35  H    8.140323   7.133249   2.180124   1.097840   2.140820
    36  H    4.244670   3.203174   3.503256   3.064867   2.218729
    37  H    7.556612   6.528574   3.867545   2.848346   2.150093
    38  H    6.197499   5.222084   5.561208   4.675942   3.294820
    39  H    6.074628   6.339718   7.375792   7.790787   6.850321
    40  H    5.246003   5.868939   8.123747   8.592197   7.615677
    41  H    6.957867   7.482831   9.027350   9.519982   8.589042
    42  H    6.250377   6.791008   9.925583  10.086948   8.881722
    43  H    6.947320   7.191815   9.326894   9.418008   8.238802
    44  H    3.717330   3.756602   6.262143   6.359242   5.169669
    45  H    6.151151   6.276922  10.092691   9.811215   8.394644
    46  H    5.073965   4.776393   9.213187   8.630764   7.133262
    47  O    4.306103   3.244744   7.650389   6.762566   5.372495
    48  H    4.297106   3.376980   8.398037   7.547495   6.204959
    49  H    5.234027   4.101207   7.759007   6.710046   5.345927
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.206092   0.000000
    13  C    2.212285   1.364255   0.000000
    14  N    1.409251   2.215026   1.349865   0.000000
    15  C    7.119034   7.359526   6.642173   6.462517   0.000000
    16  C    7.314968   7.455530   6.521198   6.397705   1.543722
    17  C    6.216764   6.477665   5.398112   5.176703   2.539335
    18  C    4.885671   5.385123   4.324095   3.915154   3.052922
    19  N    6.654864   6.857557   5.625064   5.437605   3.874120
    20  C    5.787368   6.136604   4.820668   4.508512   4.774384
    21  N    4.566590   5.148499   3.897666   3.386859   4.431238
    22  Zn   3.061476   4.215079   3.074939   2.039481   5.977799
    23  H    6.991342   9.139039   9.045544   7.798802  10.163164
    24  H    5.376820   7.475472   7.438700   6.246394   8.800760
    25  H    6.569149   8.671328   8.426596   7.177355   8.591956
    26  H    5.704541   7.893708   7.631096   6.333250   9.898227
    27  H    6.815826   9.009994   8.571765   7.227877   9.702248
    28  H    3.379008   5.464827   5.001606   3.705323   8.341900
    29  H    6.300517   8.288355   7.625883   6.349054   7.114973
    30  H    5.360561   6.934629   5.992178   4.884587   5.200609
    31  H    3.158225   4.036394   4.804019   4.415716   7.972847
    32  H    4.345976   4.490611   5.601209   5.565940   9.219202
    33  H    3.658549   3.521690   4.497898   4.594367   7.576753
    34  H    2.941847   3.304630   4.319379   4.189752   9.492990
    35  H    3.473916   2.664665   3.986753   4.382711   9.180573
    36  H    1.077360   3.261837   3.236526   2.183214   7.376121
    37  H    3.188000   1.014788   2.119985   3.189531   7.831550
    38  H    3.262671   2.162113   1.078281   2.171448   6.525603
    39  H    6.459398   6.520453   5.933030   5.878543   1.096986
    40  H    6.939524   7.504268   6.789777   6.395976   1.096987
    41  H    8.120755   8.274054   7.623365   7.506158   1.094396
    42  H    8.167476   8.448696   7.458601   7.237554   2.173254
    43  H    7.764037   7.595571   6.694027   6.785748   2.172509
    44  H    4.382418   5.021850   4.164477   3.675857   2.918097
    45  H    7.632636   7.727683   6.488668   6.382604   4.337038
    46  H    6.227359   6.547132   5.188221   4.899497   5.827736
    47  O    4.307096   5.213070   4.067665   3.321924   7.766335
    48  H    5.067120   6.144728   5.025670   4.194600   8.265674
    49  H    4.465647   5.057391   3.976154   3.483492   8.389907
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.504987   0.000000
    18  C    2.638693   1.384999   0.000000
    19  N    2.563985   1.404493   2.207642   0.000000
    20  C    3.702613   2.263023   2.212971   1.364705   0.000000
    21  N    3.768989   2.286090   1.411168   2.215334   1.348444
    22  Zn   5.639753   4.231137   3.022299   4.229854   3.109269
    23  H   10.767188   9.991577   8.817086  10.596546   9.915327
    24  H    9.447167   8.667661   7.429707   9.355381   8.694532
    25  H    9.230775   8.567584   7.489473   9.254448   8.725602
    26  H   10.180613   9.121305   7.880537   9.447495   8.521987
    27  H    9.966988   9.010184   7.919226   9.329652   8.533183
    28  H    8.387259   7.137042   5.832302   7.315023   6.238533
    29  H    7.387260   6.606716   5.704523   7.065548   6.556910
    30  H    5.131981   4.157735   3.315611   4.512497   4.031062
    31  H    8.722474   8.045929   6.787147   8.891002   8.332033
    32  H    9.989311   9.378077   8.182427  10.212401   9.674074
    33  H    8.342797   7.816691   6.708759   8.713664   8.310757
    34  H    9.914877   8.972825   7.679622   9.500174   8.677528
    35  H    9.599718   8.782654   7.623276   9.347714   8.667523
    36  H    7.653872   6.563645   5.185383   7.039451   6.153978
    37  H    7.931634   7.050356   6.071408   7.426257   6.790171
    38  H    6.200281   5.076250   4.214028   5.135437   4.385416
    39  H    2.197494   2.827327   3.003412   4.189567   4.912654
    40  H    2.197449   2.825096   3.044213   4.151917   4.888155
    41  H    2.173742   3.475614   4.133816   4.712042   5.737763
    42  H    1.099587   2.137639   3.347472   2.830424   4.063746
    43  H    1.099657   2.137292   3.306554   2.882239   4.089354
    44  H    3.064897   2.218082   1.077798   3.263939   3.237483
    45  H    2.851809   2.154688   3.190197   1.014930   2.119523
    46  H    4.676845   3.296773   3.263259   2.162851   1.078371
    47  O    7.146264   5.647605   4.715771   5.148623   3.793927
    48  H    7.603314   6.110895   5.249932   5.525670   4.182496
    49  H    7.736251   6.242991   5.348377   5.686117   4.338894
                   21         22         23         24         25
    21  N    0.000000
    22  Zn   2.039260   0.000000
    23  H    8.776927   7.486350   0.000000
    24  H    7.464752   6.173740   1.772956   0.000000
    25  H    7.616698   6.650446   1.767178   1.777395   0.000000
    26  H    7.465487   5.865652   2.498805   2.544699   3.103514
    27  H    7.596508   6.340668   2.505189   3.099825   2.553487
    28  H    5.169320   3.293405   4.865254   3.861042   4.704592
    29  H    5.684310   5.114470   4.155086   3.796117   2.759005
    30  H    3.240126   3.289706   6.298532   5.373786   4.924923
    31  H    7.015650   5.868598   6.555843   4.869902   6.322809
    32  H    8.409281   7.288446   7.986384   6.402694   7.938909
    33  H    7.085077   6.292515   8.232148   6.504140   7.808883
    34  H    7.480902   5.962424   7.668342   6.157758   7.784714
    35  H    7.555754   6.383648   9.132371   7.508751   9.027681
    36  H    4.883128   3.224530   5.926519   4.340425   5.585339
    37  H    5.899791   5.140745  10.047779   8.368244   9.601947
    38  H    3.720397   3.355403   9.953406   8.370755   9.246764
    39  H    4.383866   5.733566  10.033578   8.550939   8.556312
    40  H    4.395482   5.757716   9.263019   7.985132   7.641660
    41  H    5.495491   7.072095  10.947894   9.618732   9.335341
    42  H    4.330020   6.242979  11.086890   9.891422   9.488292
    43  H    4.314030   6.216172  11.725589  10.343079  10.225681
    44  H    2.185605   3.155943   8.163706   6.692765   6.830529
    45  H    3.189255   5.163698  11.514208  10.317724  10.144858
    46  H    2.169256   3.417605  10.368565   9.229498   9.280440
    47  O    3.387989   2.086718   8.432689   7.376279   7.869724
    48  H    3.915978   2.745105   8.354300   7.479413   7.830260
    49  H    4.024391   2.768983   9.097356   8.011736   8.644583
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.756888   0.000000
    28  H    2.812323   3.862396   0.000000
    29  H    3.859407   2.842415   4.220619   0.000000
    30  H    5.413411   4.954261   4.249643   2.560020   0.000000
    31  H    6.334556   7.493231   5.254862   7.205509   7.029762
    32  H    7.808784   9.094958   6.742906   8.969397   8.748337
    33  H    7.955476   9.036560   6.507492   8.376355   7.746834
    34  H    6.735567   8.227794   5.196747   8.420338   8.052444
    35  H    8.265999   9.644931   6.451873   9.439979   8.689154
    36  H    4.669859   5.821475   2.576444   5.529219   4.987381
    37  H    8.853193  10.003182   6.454126   9.274188   7.873571
    38  H    8.479327   9.319830   5.777085   8.198288   6.308315
    39  H    9.747082   9.739424   8.076297   7.323283   5.449706
    40  H    9.124007   8.816112   7.801872   6.171900   4.459443
    41  H   10.839214  10.579509   9.388195   7.937033   6.151988
    42  H   10.544741  10.156237   8.901038   7.470372   5.277162
    43  H   11.076526  10.952677   9.134389   8.430655   6.122477
    44  H    7.436091   7.543758   5.537218   5.368033   3.279823
    45  H   10.356405  10.166899   8.246816   7.860786   5.330328
    46  H    8.771854   8.803681   6.428635   7.035774   4.604465
    47  O    6.353515   6.892980   3.752471   6.217364   4.629505
    48  H    6.188887   6.581859   3.846758   6.041619   4.636301
    49  H    6.945946   7.639163   4.284736   7.135129   5.577497
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.771689   0.000000
    33  H    1.777675   1.772729   0.000000
    34  H    2.536655   2.497666   3.095966   0.000000
    35  H    3.097254   2.497661   2.549667   1.755892   0.000000
    36  H    2.998945   4.427723   3.989079   3.101793   4.062826
    37  H    4.535375   4.627104   3.682631   3.655592   2.539355
    38  H    5.815854   6.547467   5.342560   5.324598   4.815937
    39  H    7.169102   8.306967   6.621410   8.671988   8.244018
    40  H    7.687777   9.065583   7.524290   9.338370   9.219681
    41  H    8.752899   9.924824   8.266484  10.381651   9.993846
    42  H    9.605364  10.942782   9.328940  10.839255  10.611283
    43  H    9.196330  10.326931   8.622687  10.273424   9.782315
    44  H    5.893732   7.319315   5.843197   7.039467   7.010238
    45  H    9.884255  11.176350   9.649432  10.463235  10.255609
    46  H    8.989190  10.301371   9.021440   9.081876   9.122495
    47  O    7.373096   8.640909   7.866319   6.836972   7.365390
    48  H    8.038894   9.370989   8.663594   7.540651   8.200994
    49  H    7.602068   8.713841   7.998738   6.754876   7.196962
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.218710   0.000000
    38  H    4.249628   2.557785   0.000000
    39  H    6.803521   6.926759   5.857587   0.000000
    40  H    7.037590   8.084855   6.814924   1.783951   0.000000
    41  H    8.378540   8.679079   7.480059   1.766755   1.768129
    42  H    8.425040   8.964823   7.133493   3.094654   2.538273
    43  H    8.228008   7.946156   6.233676   2.535073   3.094218
    44  H    4.612572   5.732117   4.284189   2.641963   2.746742
    45  H    8.038622   8.238071   5.901808   4.770374   4.712270
    46  H    6.597693   7.186007   4.679561   5.976956   5.940579
    47  O    4.469326   6.038632   4.119905   7.603567   7.603838
    48  H    5.071044   6.989169   5.093132   8.207016   8.022971
    49  H    4.768802   5.786241   3.942760   8.150127   8.316353
                   41         42         43         44         45
    41  H    0.000000
    42  H    2.490887   0.000000
    43  H    2.491370   1.760609   0.000000
    44  H    3.998764   3.849621   3.772117   0.000000
    45  H    5.008928   2.853734   2.946661   4.221717   0.000000
    46  H    6.764755   4.937428   4.977435   4.250331   2.557150
    47  O    8.848336   7.624603   7.619788   5.112482   5.867356
    48  H    9.338401   7.963983   8.142562   5.686042   6.177124
    49  H    9.464665   8.272670   8.103240   5.748051   6.353089
                   46         47         48         49
    46  H    0.000000
    47  O    3.458378   0.000000
    48  H    3.728601   0.977629   0.000000
    49  H    3.905724   0.977234   1.611083   0.000000
 Stoichiometry    C15H26N6OZn(2+)
 Framework group  C1[X(C15H26N6OZn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.398343   -3.191403    1.818155
      2          6           0       -3.971214   -3.395529    0.338909
      3          6           0       -2.607351   -2.836028    0.048853
      4          6           0       -2.190973   -1.728670   -0.671897
      5          7           0       -1.426880   -3.379488    0.579101
      6          6           0       -0.361265   -2.622943    0.191527
      7          7           0       -0.790236   -1.597885   -0.573884
      8          6           0       -3.133858    3.669445    2.342128
      9          6           0       -3.024324    4.012588    0.832218
     10          6           0       -1.894177    3.288122    0.149294
     11          6           0       -1.699042    1.946463   -0.138328
     12          7           0       -0.730123    3.921123   -0.307918
     13          6           0        0.118059    2.994846   -0.840639
     14          7           0       -0.444218    1.770643   -0.755170
     15          6           0        4.079727   -0.234368    3.401509
     16          6           0        4.870610   -0.379646    2.083755
     17          6           0        3.984813   -0.362411    0.867181
     18          6           0        2.621655   -0.166448    0.720139
     19          7           0        4.457713   -0.561615   -0.440214
     20          6           0        3.416985   -0.487431   -1.319876
     21          7           0        2.274597   -0.245990   -0.645371
     22         30           0        0.340188   -0.043491   -1.258265
     23          1           0       -5.405168   -3.593403    1.971974
     24          1           0       -4.413341   -2.128133    2.084381
     25          1           0       -3.727509   -3.710371    2.514833
     26          1           0       -4.693696   -2.905333   -0.322454
     27          1           0       -3.999302   -4.465387    0.090709
     28          1           0       -2.795799   -1.049498   -1.251447
     29          1           0       -1.377487   -4.210719    1.158677
     30          1           0        0.661889   -2.828484    0.462924
     31          1           0       -3.317206    2.599077    2.494166
     32          1           0       -3.968583    4.220152    2.788620
     33          1           0       -2.220224    3.942815    2.882918
     34          1           0       -3.967751    3.758750    0.333942
     35          1           0       -2.893958    5.095897    0.710986
     36          1           0       -2.359004    1.120170    0.067572
     37          1           0       -0.550681    4.918309   -0.251218
     38          1           0        1.087658    3.227588   -1.251004
     39          1           0        3.535336    0.717173    3.441331
     40          1           0        3.365449   -1.056208    3.534802
     41          1           0        4.768819   -0.254213    4.251486
     42          1           0        5.444769   -1.317237    2.102629
     43          1           0        5.607260    0.433325    2.008446
     44          1           0        1.892622    0.033509    1.488369
     45          1           0        5.425906   -0.734382   -0.690885
     46          1           0        3.516326   -0.607722   -2.386902
     47          8           0        0.213038   -0.217788   -3.333801
     48          1           0        0.093674   -1.073789   -3.790718
     49          1           0        0.126257    0.528135   -3.959144
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1954562      0.1533960      0.1177559
 Standard basis: LANL2DZ (5D, 7F)
 There are   270 symmetry adapted cartesian basis functions of A   symmetry.
 There are   268 symmetry adapted basis functions of A   symmetry.
   268 basis functions,   693 primitive gaussians,   270 cartesian basis functions
    88 alpha electrons       88 beta electrons
       nuclear repulsion energy      2013.7781107796 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12812 LenP2D=   49813.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   268 RedAO= T EigKep=  1.61D-03  NBF=   268
 NBsUse=   268 1.00D-06 EigRej= -1.00D+00 NBFU=   268
 Initial guess from the checkpoint file:  "crystal_high_re_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999    0.001133    0.000080   -0.000142 Ang=   0.13 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1056.09082663     A.U. after    9 cycles
            NFock=  9  Conv=0.59D-08     -V/T= 1.9603
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12812 LenP2D=   49813.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000005848    0.000011503   -0.000045212
      3        6           0.000042471   -0.000042799    0.000021386
      4        6           0.000029586   -0.000051293    0.000054942
      5        7          -0.000066761   -0.000001101   -0.000022340
      6        6           0.000093454    0.000069798    0.000077513
      7        7          -0.000165181    0.000061209   -0.000159575
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000006960    0.000031651   -0.000026972
     10        6          -0.000088105   -0.000102894    0.000055228
     11        6          -0.000006995    0.000085473   -0.000092095
     12        7           0.000121327    0.000030523    0.000048713
     13        6          -0.000011650    0.000020854    0.000015494
     14        7          -0.000021925   -0.000095659   -0.000060464
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000004234   -0.000011968    0.000021687
     17        6          -0.000009317   -0.000032635    0.000012157
     18        6           0.000006232    0.000026179    0.000021229
     19        7          -0.000016787    0.000020728   -0.000002584
     20        6           0.000045167   -0.000008945    0.000025292
     21        7          -0.000011475   -0.000001225   -0.000112606
     22       30          -0.000042702   -0.000157001   -0.000094389
     23        1          -0.000006663    0.000002266    0.000001570
     24        1          -0.000006837   -0.000003756   -0.000003752
     25        1          -0.000000682   -0.000005196   -0.000012024
     26        1          -0.000002098   -0.000017704    0.000000953
     27        1          -0.000002336   -0.000006899    0.000015237
     28        1           0.000012765    0.000034108    0.000029105
     29        1           0.000006028   -0.000009188   -0.000010603
     30        1           0.000000868   -0.000001207   -0.000006640
     31        1          -0.000000910    0.000003189   -0.000007188
     32        1           0.000003235   -0.000001153   -0.000000095
     33        1           0.000007933    0.000001331    0.000005481
     34        1          -0.000000225   -0.000004359    0.000008467
     35        1          -0.000004422   -0.000002061   -0.000012023
     36        1           0.000002998   -0.000011868    0.000016235
     37        1          -0.000000486    0.000000215    0.000004625
     38        1          -0.000027179   -0.000013945   -0.000045344
     39        1          -0.000003175    0.000003171    0.000003002
     40        1          -0.000002375    0.000002468    0.000003488
     41        1          -0.000000398    0.000001452    0.000000198
     42        1          -0.000002182   -0.000005062   -0.000003482
     43        1           0.000001489    0.000001443   -0.000005655
     44        1           0.000004747    0.000034571    0.000003851
     45        1           0.000001083    0.000004436   -0.000003184
     46        1           0.000009296    0.000009190   -0.000004237
     47        8           0.000158928    0.000118568    0.000405257
     48        1          -0.000045539   -0.000009942   -0.000024219
     49        1          -0.000018110    0.000013366   -0.000104067
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000405257 RMS     0.000055097

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000308940 RMS     0.000029035
 Search for a local minimum.
 Step number  23 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   18   19   20   21   22
                                                     23
 DE= -8.80D-06 DEPred=-4.80D-06 R= 1.83D+00
 TightC=F SS=  1.41D+00  RLast= 7.93D-02 DXNew= 3.0333D+00 2.3794D-01
 Trust test= 1.83D+00 RLast= 7.93D-02 DXMaxT set to 1.80D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  0
     Eigenvalues ---    0.00044   0.00158   0.00220   0.00231   0.00231
     Eigenvalues ---    0.00236   0.00631   0.00681   0.00915   0.01001
     Eigenvalues ---    0.01313   0.01440   0.01471   0.01576   0.01761
     Eigenvalues ---    0.01847   0.01858   0.01876   0.01945   0.01998
     Eigenvalues ---    0.02037   0.02113   0.02209   0.02266   0.02328
     Eigenvalues ---    0.02449   0.03022   0.03092   0.03534   0.04015
     Eigenvalues ---    0.04041   0.04176   0.04411   0.04718   0.05267
     Eigenvalues ---    0.05307   0.05310   0.05345   0.05365   0.05375
     Eigenvalues ---    0.05550   0.05558   0.05571   0.06112   0.06752
     Eigenvalues ---    0.07787   0.09244   0.09415   0.09447   0.09452
     Eigenvalues ---    0.10334   0.11499   0.11877   0.12397   0.12840
     Eigenvalues ---    0.12898   0.12944   0.15229   0.15987   0.15989
     Eigenvalues ---    0.15997   0.15998   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16001   0.16001   0.16002   0.16002   0.16004
     Eigenvalues ---    0.16007   0.16010   0.16025   0.16040   0.16103
     Eigenvalues ---    0.16280   0.16729   0.18068   0.20262   0.22081
     Eigenvalues ---    0.22440   0.22762   0.22782   0.23371   0.23409
     Eigenvalues ---    0.23612   0.24218   0.24496   0.24800   0.24906
     Eigenvalues ---    0.25790   0.27416   0.27468   0.28056   0.31830
     Eigenvalues ---    0.31955   0.32256   0.33711   0.33721   0.33766
     Eigenvalues ---    0.33787   0.33842   0.33908   0.34021   0.34023
     Eigenvalues ---    0.34091   0.34106   0.34144   0.34208   0.34239
     Eigenvalues ---    0.34261   0.34405   0.35741   0.36107   0.36196
     Eigenvalues ---    0.36328   0.36343   0.36383   0.39227   0.39751
     Eigenvalues ---    0.40485   0.42735   0.42868   0.42986   0.45275
     Eigenvalues ---    0.45419   0.45514   0.45557   0.45577   0.46094
     Eigenvalues ---    0.48894   0.49396   0.49809   0.50067   0.53352
     Eigenvalues ---    0.54344   0.54951   0.553401000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    23   22   21   20   19
 RFO step:  Lambda=-6.88741029D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.11397    0.09442   -0.27352    0.01713    0.04800
 Iteration  1 RMS(Cart)=  0.00727450 RMS(Int)=  0.00002280
 Iteration  2 RMS(Cart)=  0.00002919 RMS(Int)=  0.00000235
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000235
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39531  -0.00001   0.00000   0.00000   0.00000  -6.39531
    Y1       -5.00424  -0.00002   0.00000   0.00000   0.00000  -5.00424
    Z1        5.81252  -0.00003   0.00000   0.00000   0.00000   5.81252
    X8       -3.86639   0.00000   0.00000   0.00000   0.00000  -3.86639
    Y8        7.95286   0.00002   0.00000   0.00000   0.00000   7.95286
    Z8        5.10348  -0.00001   0.00000   0.00000   0.00000   5.10348
   X15        9.87690  -0.00002   0.00000   0.00000   0.00000   9.87690
   Y15        0.52829   0.00000   0.00000   0.00000   0.00000   0.52829
   Z15        4.60239   0.00003   0.00000   0.00000   0.00000   4.60239
    R1        2.93503   0.00002  -0.00005   0.00003  -0.00001   2.93502
    R2        2.06919   0.00001  -0.00002   0.00001  -0.00001   2.06918
    R3        2.07151   0.00000   0.00003  -0.00001   0.00002   2.07153
    R4        2.07415   0.00000  -0.00001  -0.00001  -0.00001   2.07413
    R5        2.83918   0.00001   0.00002  -0.00001   0.00001   2.83919
    R6        2.06981  -0.00001   0.00001  -0.00002  -0.00001   2.06980
    R7        2.07611   0.00001  -0.00002   0.00002   0.00000   2.07611
    R8        2.61786   0.00001   0.00012   0.00002   0.00014   2.61800
    R9        2.65237  -0.00004  -0.00020  -0.00006  -0.00026   2.65211
   R10        2.66497  -0.00002  -0.00013   0.00000  -0.00012   2.66484
   R11        2.03790   0.00000  -0.00001   0.00000  -0.00001   2.03789
   R12        2.57593   0.00003   0.00011  -0.00001   0.00010   2.57603
   R13        1.91720   0.00000   0.00001   0.00000   0.00001   1.91721
   R14        2.54981   0.00003   0.00000   0.00007   0.00007   2.54988
   R15        2.03771   0.00000  -0.00001   0.00000  -0.00001   2.03770
   R16        3.85540  -0.00003   0.00024  -0.00015   0.00009   3.85549
   R17        2.93338   0.00001  -0.00012  -0.00002  -0.00014   2.93325
   R18        2.07218   0.00000   0.00005   0.00000   0.00004   2.07222
   R19        2.06957   0.00000  -0.00002  -0.00001  -0.00003   2.06954
   R20        2.07174   0.00001  -0.00002   0.00001   0.00000   2.07174
   R21        2.84620  -0.00001   0.00007   0.00002   0.00009   2.84628
   R22        2.07248   0.00000   0.00003   0.00002   0.00005   2.07252
   R23        2.07462   0.00000   0.00002   0.00000   0.00001   2.07463
   R24        2.61906  -0.00005   0.00013  -0.00007   0.00006   2.61912
   R25        2.64882   0.00007  -0.00019   0.00014  -0.00004   2.64878
   R26        2.66310  -0.00002   0.00010  -0.00002   0.00008   2.66318
   R27        2.03592   0.00001  -0.00005   0.00003  -0.00002   2.03590
   R28        2.57807   0.00000   0.00012  -0.00005   0.00007   2.57814
   R29        1.91767   0.00000   0.00000   0.00000  -0.00001   1.91766
   R30        2.55088   0.00000  -0.00013   0.00001  -0.00013   2.55075
   R31        2.03766   0.00000  -0.00002   0.00001  -0.00001   2.03765
   R32        3.85406  -0.00008   0.00092  -0.00064   0.00028   3.85434
   R33        2.91721  -0.00002   0.00007  -0.00005   0.00002   2.91723
   R34        2.07300   0.00000   0.00000   0.00002   0.00001   2.07302
   R35        2.07300   0.00000  -0.00001   0.00000  -0.00001   2.07300
   R36        2.06811   0.00000  -0.00001   0.00000  -0.00001   2.06810
   R37        2.84401   0.00000   0.00000   0.00000   0.00000   2.84401
   R38        2.07792   0.00000   0.00000   0.00000  -0.00001   2.07791
   R39        2.07805   0.00000  -0.00001   0.00002   0.00001   2.07806
   R40        2.61727   0.00001   0.00004   0.00000   0.00004   2.61731
   R41        2.65411  -0.00001  -0.00003  -0.00001  -0.00004   2.65407
   R42        2.66672   0.00005  -0.00004   0.00008   0.00004   2.66676
   R43        2.03674   0.00001  -0.00002   0.00001  -0.00001   2.03674
   R44        2.57892  -0.00003   0.00008  -0.00004   0.00004   2.57896
   R45        1.91794   0.00000   0.00000   0.00000   0.00000   1.91794
   R46        2.54819   0.00002  -0.00008   0.00003  -0.00005   2.54814
   R47        2.03782   0.00000  -0.00001   0.00000  -0.00001   2.03782
   R48        3.85364   0.00003  -0.00019   0.00019   0.00000   3.85364
   R49        3.94333  -0.00031   0.00033  -0.00154  -0.00121   3.94212
   R50        1.84745   0.00003  -0.00003   0.00007   0.00004   1.84749
   R51        1.84670   0.00008   0.00001   0.00005   0.00006   1.84676
    A1        1.91602   0.00000   0.00000   0.00000   0.00000   1.91602
    A2        1.94180   0.00000   0.00003   0.00002   0.00005   1.94185
    A3        1.95445  -0.00002  -0.00001  -0.00006  -0.00007   1.95438
    A4        1.88537   0.00000   0.00002  -0.00002   0.00000   1.88537
    A5        1.87468   0.00001   0.00002  -0.00002   0.00000   1.87468
    A6        1.88897   0.00001  -0.00006   0.00008   0.00002   1.88899
    A7        1.96554  -0.00001   0.00000  -0.00011  -0.00012   1.96542
    A8        1.91226   0.00000   0.00008   0.00003   0.00011   1.91237
    A9        1.91359   0.00000  -0.00006  -0.00005  -0.00011   1.91349
   A10        1.89183   0.00001  -0.00023   0.00010  -0.00013   1.89170
   A11        1.92009   0.00001   0.00016   0.00006   0.00022   1.92031
   A12        1.85725   0.00000   0.00006  -0.00001   0.00005   1.85729
   A13        2.30631  -0.00003  -0.00054   0.00005  -0.00050   2.30581
   A14        2.14880   0.00003   0.00046  -0.00005   0.00041   2.14920
   A15        1.82686   0.00000   0.00006  -0.00001   0.00005   1.82690
   A16        1.91401   0.00002  -0.00003   0.00003   0.00001   1.91401
   A17        2.23250   0.00000  -0.00014   0.00006  -0.00009   2.23241
   A18        2.13651  -0.00002   0.00015  -0.00009   0.00006   2.13657
   A19        1.91258   0.00001  -0.00005   0.00003  -0.00002   1.91257
   A20        2.18218   0.00000   0.00008   0.00002   0.00010   2.18228
   A21        2.18842  -0.00001  -0.00003  -0.00005  -0.00009   2.18833
   A22        1.91176  -0.00001   0.00002   0.00000   0.00001   1.91177
   A23        2.17051   0.00001  -0.00016   0.00003  -0.00013   2.17038
   A24        2.20092   0.00000   0.00015  -0.00003   0.00011   2.20103
   A25        1.85954  -0.00002   0.00000  -0.00004  -0.00004   1.85950
   A26        2.21141   0.00014   0.00087   0.00078   0.00164   2.21306
   A27        2.20550  -0.00013  -0.00088  -0.00091  -0.00179   2.20371
   A28        1.94169  -0.00001   0.00009  -0.00005   0.00004   1.94173
   A29        1.91685   0.00000  -0.00002   0.00002  -0.00001   1.91684
   A30        1.94538   0.00001   0.00001   0.00001   0.00002   1.94540
   A31        1.88271   0.00000  -0.00006  -0.00003  -0.00008   1.88262
   A32        1.89057   0.00000  -0.00006   0.00002  -0.00003   1.89053
   A33        1.88461   0.00000   0.00003   0.00003   0.00006   1.88467
   A34        1.96890  -0.00003   0.00020   0.00002   0.00022   1.96911
   A35        1.90718   0.00000   0.00006  -0.00007  -0.00001   1.90717
   A36        1.91126   0.00002  -0.00009   0.00006  -0.00003   1.91123
   A37        1.90514   0.00001  -0.00003   0.00007   0.00004   1.90517
   A38        1.91290   0.00000  -0.00013  -0.00008  -0.00021   1.91269
   A39        1.85498   0.00000  -0.00001  -0.00001  -0.00002   1.85496
   A40        2.29880   0.00003   0.00008   0.00024   0.00031   2.29911
   A41        2.15774  -0.00002  -0.00019  -0.00016  -0.00035   2.15740
   A42        1.82611  -0.00001   0.00011  -0.00007   0.00005   1.82616
   A43        1.91450   0.00003  -0.00009   0.00005  -0.00004   1.91446
   A44        2.23514  -0.00001   0.00022  -0.00005   0.00017   2.23530
   A45        2.13343  -0.00002  -0.00009  -0.00002  -0.00011   2.13332
   A46        1.91460  -0.00002  -0.00010   0.00003  -0.00007   1.91452
   A47        2.18021   0.00000   0.00008  -0.00004   0.00004   2.18025
   A48        2.18838   0.00001   0.00003   0.00000   0.00003   2.18841
   A49        1.90928   0.00000   0.00012  -0.00003   0.00009   1.90937
   A50        2.16652   0.00002  -0.00030   0.00012  -0.00018   2.16635
   A51        2.20732  -0.00002   0.00018  -0.00010   0.00009   2.20741
   A52        1.86029   0.00000  -0.00004   0.00001  -0.00002   1.86027
   A53        2.16689   0.00001   0.00008   0.00029   0.00037   2.16726
   A54        2.25348  -0.00001  -0.00014  -0.00025  -0.00037   2.25310
   A55        1.94643   0.00000  -0.00002   0.00000  -0.00003   1.94641
   A56        1.94637   0.00001  -0.00003   0.00006   0.00002   1.94639
   A57        1.91631   0.00000  -0.00002   0.00001  -0.00001   1.91631
   A58        1.89896   0.00000   0.00002  -0.00004  -0.00002   1.89895
   A59        1.87550   0.00000   0.00002  -0.00006  -0.00003   1.87546
   A60        1.87762   0.00000   0.00003   0.00003   0.00006   1.87768
   A61        1.96862   0.00002  -0.00001   0.00002   0.00000   1.96863
   A62        1.91039   0.00000  -0.00008   0.00006  -0.00002   1.91037
   A63        1.90931  -0.00001   0.00002  -0.00001   0.00000   1.90931
   A64        1.90813  -0.00001   0.00001  -0.00004  -0.00002   1.90810
   A65        1.90758  -0.00001   0.00007  -0.00002   0.00004   1.90763
   A66        1.85643   0.00000  -0.00001   0.00000  -0.00001   1.85642
   A67        2.30062   0.00003  -0.00010   0.00004  -0.00006   2.30056
   A68        2.15637  -0.00003   0.00009  -0.00004   0.00004   2.15641
   A69        1.82620   0.00000   0.00001   0.00000   0.00002   1.82622
   A70        1.91433  -0.00001  -0.00003  -0.00001  -0.00004   1.91429
   A71        2.23486   0.00000   0.00007  -0.00002   0.00005   2.23491
   A72        2.13391   0.00001  -0.00002   0.00002   0.00000   2.13391
   A73        1.91297   0.00001  -0.00002   0.00002   0.00000   1.91297
   A74        2.18371  -0.00001   0.00005   0.00000   0.00005   2.18376
   A75        2.18651  -0.00001  -0.00003  -0.00002  -0.00006   2.18645
   A76        1.91068   0.00001  -0.00002   0.00001  -0.00001   1.91067
   A77        2.16697  -0.00001   0.00000  -0.00001  -0.00002   2.16696
   A78        2.20553   0.00000   0.00002   0.00000   0.00002   2.20556
   A79        1.86060  -0.00002   0.00006  -0.00003   0.00003   1.86063
   A80        2.11591  -0.00003  -0.00019  -0.00020  -0.00039   2.11553
   A81        2.30645   0.00005   0.00012   0.00020   0.00032   2.30678
   A82        1.96259  -0.00002   0.00003   0.00055   0.00056   1.96316
   A83        1.92742   0.00004   0.00063   0.00001   0.00064   1.92806
   A84        1.80930   0.00003  -0.00025  -0.00105  -0.00130   1.80800
   A85        1.95954   0.00000   0.00053  -0.00052   0.00001   1.95955
   A86        1.87153  -0.00003  -0.00005   0.00099   0.00093   1.87246
   A87        1.92671  -0.00003  -0.00101   0.00002  -0.00099   1.92572
   A88        2.14771  -0.00001  -0.00144  -0.00114  -0.00258   2.14514
   A89        2.18724   0.00006   0.00129   0.00148   0.00277   2.19001
   A90        1.93737  -0.00006   0.00025  -0.00035  -0.00010   1.93727
    D1        3.11812   0.00000  -0.00029  -0.00019  -0.00048   3.11764
    D2        1.01116   0.00000  -0.00004  -0.00026  -0.00030   1.01086
    D3       -1.02105   0.00000  -0.00013  -0.00024  -0.00036  -1.02141
    D4        1.03212   0.00000  -0.00033  -0.00018  -0.00051   1.03161
    D5       -1.07484   0.00000  -0.00008  -0.00025  -0.00034  -1.07518
    D6       -3.10706   0.00000  -0.00017  -0.00022  -0.00039  -3.10745
    D7       -1.08437   0.00000  -0.00027  -0.00026  -0.00053  -1.08490
    D8        3.09185   0.00000  -0.00002  -0.00033  -0.00035   3.09150
    D9        1.05964   0.00000  -0.00011  -0.00030  -0.00041   1.05923
   D10       -1.89046   0.00002   0.00065  -0.00041   0.00024  -1.89021
   D11        1.18946   0.00001   0.00005  -0.00085  -0.00081   1.18865
   D12        0.22817   0.00001   0.00058  -0.00037   0.00021   0.22838
   D13       -2.97510   0.00001  -0.00002  -0.00082  -0.00084  -2.97594
   D14        2.25236   0.00002   0.00061  -0.00031   0.00031   2.25267
   D15       -0.95091   0.00001   0.00001  -0.00075  -0.00074  -0.95165
   D16        3.08154   0.00001  -0.00059   0.00060   0.00000   3.08154
   D17       -0.08008   0.00002  -0.00181   0.00081  -0.00100  -0.08108
   D18       -0.00666   0.00002  -0.00009   0.00099   0.00090  -0.00576
   D19        3.11491   0.00002  -0.00130   0.00119  -0.00011   3.11480
   D20       -3.09099   0.00001   0.00075   0.00036   0.00112  -3.08987
   D21        0.05471   0.00001   0.00052   0.00011   0.00064   0.05535
   D22        0.00334   0.00000   0.00027   0.00002   0.00029   0.00364
   D23       -3.13415   0.00000   0.00004  -0.00023  -0.00019  -3.13433
   D24        0.00763  -0.00003  -0.00013  -0.00164  -0.00177   0.00586
   D25       -3.01524   0.00000  -0.00002   0.00001  -0.00001  -3.01525
   D26       -3.11526  -0.00003   0.00101  -0.00184  -0.00083  -3.11608
   D27        0.14506   0.00000   0.00111  -0.00018   0.00093   0.14599
   D28        0.00134  -0.00002  -0.00036  -0.00107  -0.00143  -0.00009
   D29       -3.13813   0.00001  -0.00082  -0.00002  -0.00084  -3.13897
   D30        3.13881  -0.00002  -0.00013  -0.00082  -0.00095   3.13787
   D31       -0.00065   0.00001  -0.00058   0.00023  -0.00036  -0.00101
   D32       -0.00540   0.00003   0.00030   0.00164   0.00193  -0.00347
   D33        3.01799   0.00003   0.00035   0.00014   0.00049   3.01848
   D34        3.13402   0.00000   0.00076   0.00057   0.00133   3.13535
   D35       -0.12577   0.00000   0.00081  -0.00093  -0.00012  -0.12589
   D36        0.81054  -0.00003  -0.00261  -0.00118  -0.00379   0.80675
   D37        3.01434   0.00000  -0.00140  -0.00145  -0.00285   3.01149
   D38       -1.20507   0.00000  -0.00241  -0.00199  -0.00441  -1.20948
   D39       -2.18958   0.00000  -0.00258   0.00070  -0.00188  -2.19146
   D40        0.01421   0.00002  -0.00137   0.00043  -0.00093   0.01328
   D41        2.07799   0.00003  -0.00238  -0.00012  -0.00250   2.07549
   D42       -1.05773   0.00000  -0.00002  -0.00039  -0.00041  -1.05814
   D43        1.06481   0.00000   0.00011  -0.00033  -0.00023   1.06458
   D44        3.09006   0.00000   0.00008  -0.00035  -0.00027   3.08979
   D45       -3.14088   0.00000   0.00001  -0.00033  -0.00033  -3.14121
   D46       -1.01834   0.00000   0.00013  -0.00027  -0.00014  -1.01849
   D47        1.00691   0.00000   0.00011  -0.00029  -0.00018   1.00673
   D48        1.05442   0.00000  -0.00003  -0.00039  -0.00041   1.05401
   D49       -3.10622   0.00000   0.00010  -0.00033  -0.00023  -3.10645
   D50       -1.08097   0.00000   0.00007  -0.00035  -0.00027  -1.08124
   D51        1.18311  -0.00001  -0.00205  -0.00245  -0.00450   1.17861
   D52       -1.91779   0.00000  -0.00191  -0.00305  -0.00496  -1.92275
   D53       -0.94058   0.00000  -0.00223  -0.00243  -0.00466  -0.94524
   D54        2.24170   0.00001  -0.00209  -0.00303  -0.00512   2.23659
   D55       -2.96560   0.00000  -0.00213  -0.00241  -0.00454  -2.97014
   D56        0.21668   0.00001  -0.00199  -0.00301  -0.00500   0.21169
   D57       -3.10585   0.00001  -0.00032  -0.00009  -0.00041  -3.10626
   D58        0.01937  -0.00002   0.00137  -0.00107   0.00030   0.01967
   D59        0.00073   0.00000  -0.00044   0.00042  -0.00003   0.00070
   D60        3.12595  -0.00002   0.00125  -0.00056   0.00069   3.12664
   D61        3.10837   0.00002   0.00007   0.00097   0.00104   3.10941
   D62       -0.03561  -0.00001   0.00027   0.00007   0.00034  -0.03527
   D63       -0.00183   0.00002   0.00017   0.00050   0.00068  -0.00115
   D64        3.13737   0.00000   0.00038  -0.00040  -0.00002   3.13736
   D65        0.00062  -0.00003   0.00056  -0.00119  -0.00063  -0.00001
   D66        3.07189  -0.00004  -0.00041  -0.00049  -0.00090   3.07099
   D67       -3.12574   0.00000  -0.00102  -0.00027  -0.00130  -3.12703
   D68       -0.05447  -0.00001  -0.00199   0.00042  -0.00157  -0.05603
   D69        0.00231  -0.00004   0.00017  -0.00128  -0.00111   0.00120
   D70       -3.12869  -0.00003  -0.00001  -0.00089  -0.00090  -3.12960
   D71       -3.13688  -0.00002  -0.00003  -0.00037  -0.00041  -3.13729
   D72        0.01530   0.00000  -0.00022   0.00002  -0.00020   0.01510
   D73       -0.00177   0.00004  -0.00044   0.00149   0.00105  -0.00072
   D74       -3.06835   0.00005   0.00059   0.00072   0.00130  -3.06705
   D75        3.12892   0.00003  -0.00025   0.00109   0.00084   3.12976
   D76        0.06234   0.00004   0.00077   0.00032   0.00109   0.06342
   D77       -0.11795   0.00000   0.00190  -0.00236  -0.00045  -0.11840
   D78       -2.30431  -0.00004   0.00062  -0.00239  -0.00177  -2.30608
   D79        1.85976   0.00001   0.00158  -0.00276  -0.00117   1.85858
   D80        2.93675  -0.00001   0.00071  -0.00148  -0.00076   2.93598
   D81        0.75038  -0.00005  -0.00057  -0.00151  -0.00208   0.74831
   D82       -1.36874   0.00000   0.00039  -0.00188  -0.00148  -1.37022
   D83       -1.06596   0.00000  -0.00004  -0.00012  -0.00015  -1.06611
   D84        3.08876   0.00000   0.00001  -0.00012  -0.00011   3.08865
   D85        1.06104   0.00000   0.00005  -0.00014  -0.00009   1.06095
   D86        1.06099   0.00000  -0.00005  -0.00013  -0.00018   1.06081
   D87       -1.06748   0.00000  -0.00001  -0.00013  -0.00014  -1.06762
   D88       -3.09520   0.00000   0.00003  -0.00015  -0.00012  -3.09532
   D89        3.14041   0.00000  -0.00004  -0.00005  -0.00009   3.14032
   D90        1.01194   0.00000   0.00000  -0.00005  -0.00005   1.01189
   D91       -1.01578   0.00000   0.00005  -0.00007  -0.00003  -1.01581
   D92        0.07349  -0.00001   0.00058   0.00079   0.00137   0.07485
   D93       -3.06995  -0.00002   0.00068   0.00093   0.00160  -3.06835
   D94        2.20323   0.00000   0.00048   0.00085   0.00133   2.20456
   D95       -0.94021  -0.00001   0.00058   0.00099   0.00157  -0.93864
   D96       -2.05449   0.00000   0.00052   0.00081   0.00133  -2.05315
   D97        1.08526  -0.00001   0.00062   0.00095   0.00157   1.08683
   D98        3.14085   0.00001   0.00029   0.00024   0.00053   3.14138
   D99        0.01388   0.00001  -0.00044   0.00026  -0.00018   0.01370
   D100       0.00085   0.00002   0.00020   0.00012   0.00033   0.00117
   D101      -3.12612   0.00002  -0.00052   0.00014  -0.00038  -3.12650
   D102      -3.14116   0.00000  -0.00020   0.00004  -0.00016  -3.14132
   D103       0.00057   0.00000  -0.00037  -0.00017  -0.00054   0.00003
   D104      -0.00099  -0.00001  -0.00012   0.00015   0.00002  -0.00097
   D105       3.14074  -0.00001  -0.00030  -0.00006  -0.00036   3.14038
   D106      -0.00041  -0.00002  -0.00021  -0.00035  -0.00056  -0.00097
   D107       3.12117  -0.00001  -0.00054  -0.00148  -0.00202   3.11915
   D108       3.12757  -0.00002   0.00047  -0.00037   0.00010   3.12766
   D109      -0.03404  -0.00001   0.00014  -0.00150  -0.00136  -0.03540
   D110       0.00078   0.00000  -0.00001  -0.00038  -0.00038   0.00040
   D111      -3.13980   0.00000  -0.00002  -0.00002  -0.00004  -3.13984
   D112      -3.14095   0.00000   0.00017  -0.00017   0.00000  -3.14095
   D113       0.00166   0.00000   0.00015   0.00019   0.00034   0.00199
   D114      -0.00023   0.00001   0.00013   0.00044   0.00057   0.00033
   D115      -3.11874   0.00001   0.00051   0.00175   0.00227  -3.11648
   D116       3.14032   0.00001   0.00015   0.00007   0.00022   3.14054
   D117       0.02181   0.00000   0.00053   0.00139   0.00192   0.02373
   D118      -1.15123  -0.00001  -0.00242  -0.00323  -0.00565  -1.15688
   D119       1.05427   0.00000  -0.00149  -0.00290  -0.00439   1.04988
   D120       3.14148  -0.00006  -0.00189  -0.00198  -0.00387   3.13761
   D121       1.96449   0.00000  -0.00284  -0.00470  -0.00754   1.95695
   D122      -2.11319   0.00001  -0.00191  -0.00437  -0.00629  -2.11948
   D123      -0.02598  -0.00005  -0.00232  -0.00345  -0.00577  -0.03175
   D124      -0.51985  -0.00001   0.00470   0.00971   0.01440  -0.50545
   D125       2.44950  -0.00002   0.00553   0.00957   0.01510   2.46459
   D126      -2.59912   0.00001   0.00481   0.00916   0.01398  -2.58515
   D127       0.37022   0.00001   0.00565   0.00902   0.01467   0.38490
   D128       1.54442   0.00005   0.00481   0.00916   0.01396   1.55839
   D129      -1.76942   0.00004   0.00564   0.00902   0.01466  -1.75476
         Item               Value     Threshold  Converged?
 Maximum Force            0.000309     0.000450     YES
 RMS     Force            0.000029     0.000300     YES
 Maximum Displacement     0.035161     0.001800     NO 
 RMS     Displacement     0.007276     0.001200     NO 
 Predicted change in Energy=-1.814102D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384250   -2.648132    3.075852
      2          6           0       -3.307932   -2.981251    1.560774
      3          6           0       -2.046385   -2.474968    0.920864
      4          6           0       -1.805968   -1.438548    0.033549
      5          7           0       -0.776064   -2.995863    1.211704
      6          6           0        0.172685   -2.294077    0.529334
      7          7           0       -0.420138   -1.328007   -0.202770
      8          6           0       -2.046003    4.208473    2.700645
      9          6           0       -2.274180    4.427019    1.180935
     10          6           0       -1.328346    3.624252    0.326787
     11          6           0       -1.205440    2.259491    0.118785
     12          7           0       -0.296347    4.192498   -0.432662
     13          6           0        0.407680    3.207525   -1.061525
     14          7           0       -0.122362    2.006722   -0.746753
     15          6           0        5.226630    0.279561    2.435481
     16          6           0        5.697470    0.001805    0.991782
     17          6           0        4.558633   -0.068306    0.010396
     18          6           0        3.198158    0.145348    0.157845
     19          7           0        4.721768   -0.393661   -1.346097
     20          6           0        3.508624   -0.373746   -1.970884
     21          7           0        2.549820   -0.047459   -1.080679
     22         30           0        0.526808    0.141176   -1.255084
     23          1           0       -4.329532   -3.015337    3.488831
     24          1           0       -3.336331   -1.566578    3.247935
     25          1           0       -2.572272   -3.122232    3.642077
     26          1           0       -4.162257   -2.532242    1.042909
     27          1           0       -3.393277   -4.067053    1.416772
     28          1           0       -2.527429   -0.797673   -0.447838
     29          1           0       -0.595293   -3.777536    1.832681
     30          1           0        1.230822   -2.496023    0.577272
     31          1           0       -2.196404    3.158323    2.978195
     32          1           0       -2.757284    4.812645    3.273723
     33          1           0       -1.033361    4.502549    3.000619
     34          1           0       -3.306243    4.156279    0.927230
     35          1           0       -2.168747    5.493819    0.944110
     36          1           0       -1.803652    1.467154    0.537145
     37          1           0       -0.107024    5.186952   -0.503412
     38          1           0        1.259525    3.385138   -1.698309
     39          1           0        4.707081    1.242762    2.511031
     40          1           0        4.559873   -0.511374    2.800481
     41          1           0        6.090663    0.319136    3.105984
     42          1           0        6.259452   -0.942945    0.965189
     43          1           0        6.399074    0.788580    0.678744
     44          1           0        2.663062    0.429218    1.049322
     45          1           0        5.607327   -0.610084   -1.792224
     46          1           0        3.362773   -0.590499   -3.017126
     47          8           0       -0.066573   -0.206286   -3.224576
     48          1           0       -0.296862   -1.094870   -3.561010
     49          1           0       -0.281823    0.483779   -3.882241
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553144   0.000000
     3  C    2.542409   1.502434   0.000000
     4  C    3.634512   2.639743   1.385386   0.000000
     5  N    3.224687   2.555860   1.403437   2.207709   0.000000
     6  C    4.388838   3.694695   2.260595   2.211968   1.363179
     7  N    4.612815   3.765988   2.285335   1.410175   2.215664
     8  C    6.996050   7.388092   6.916357   6.249789   7.465397
     9  C    7.408153   7.489686   6.910640   5.995048   7.572614
    10  C    7.150308   7.005295   6.170008   5.093728   6.701792
    11  C    6.129946   5.827966   4.875000   3.747452   5.384941
    12  N    8.284869   8.031570   7.024939   5.848504   7.389629
    13  C    8.110817   7.680051   6.499464   5.261694   6.711993
    14  N    6.849809   6.352355   5.154450   3.913219   5.411907
    15  C    9.117496   9.178059   7.923272   7.627491   6.946825
    16  C    9.687268   9.503664   8.130604   7.700286   7.137298
    17  C    8.896175   8.530637   7.088528   6.510472   6.202639
    18  C    7.723108   7.353437   5.912147   5.250281   5.174192
    19  N    9.504936   8.923093   7.434974   6.753262   6.598481
    20  C    8.840481   8.107843   6.605714   5.778965   5.946672
    21  N    7.697626   7.063828   5.569926   4.706328   5.000961
    22  Zn   6.467892   5.690680   4.266178   3.098055   4.198039
    23  H    1.094965   2.182254   3.478393   4.560002   4.220524
    24  H    1.096206   2.201958   2.811475   3.562398   3.569882
    25  H    1.097584   2.211988   2.846139   4.055057   3.024739
    26  H    2.179813   1.095293   2.120163   2.786947   3.421950
    27  H    2.183110   1.098629   2.143543   3.367772   2.835367
    28  H    4.071207   3.067852   2.217671   1.078406   3.263954
    29  H    3.255659   2.840143   2.152617   3.189588   1.014546
    30  H    5.250232   4.669369   3.295237   3.261286   2.163316
    31  H    5.927515   6.398355   5.999090   5.473080   6.558343
    32  H    7.489688   7.998889   7.690944   7.105009   8.315645
    33  H    7.527587   7.953244   7.351009   6.685586   7.713145
    34  H    7.136012   7.165593   6.749868   5.861023   7.591829
    35  H    8.503714   8.573497   7.969761   7.001318   8.607316
    36  H    5.087131   4.806141   3.968184   2.949021   4.629200
    37  H    9.216284   9.012559   8.030859   6.860904   8.387354
    38  H    8.986524   8.486118   7.220107   5.971979   7.302669
    39  H    8.995984   9.109649   7.871432   7.466402   7.051175
    40  H    8.231079   8.339036   7.143619   7.002821   6.096648
    41  H    9.928724  10.080368   8.876559   8.653675   7.856809
    42  H   10.018162   9.800217   8.446063   8.134161   7.333057
    43  H   10.642864  10.450625   9.057325   8.526376   8.129493
    44  H    7.081448   6.895336   5.534409   4.948998   4.856453
    45  H   10.425942   9.815644   8.331743   7.679632   7.447362
    46  H    9.320975   8.436301   6.951114   6.061492   6.387390
    47  O    7.527615   6.411428   5.123597   3.893500   5.288260
    48  H    7.482816   6.233590   5.005267   3.913613   5.159671
    49  H    8.237049   7.126723   5.910810   4.620797   6.188736
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349336   0.000000
     8  C    7.205576   6.459556   0.000000
     9  C    7.182261   6.202615   1.552207   0.000000
    10  C    6.109071   5.062622   2.547851   1.506189   0.000000
    11  C    4.775224   3.686494   3.342316   2.639800   1.385981
    12  N    6.574275   5.526676   3.588756   2.563303   1.401674
    13  C    5.731814   4.689754   4.601780   3.702454   2.261605
    14  N    4.495812   3.391902   4.520249   3.768838   2.285452
    15  C    5.983258   6.436663   8.270299   8.662416   7.655146
    16  C    6.000682   6.373420   8.976505   9.119512   7.932618
    17  C    4.945695   5.140082   8.315617   8.262291   6.956408
    18  C    3.904137   3.923376   7.104649   7.023240   5.711441
    19  N    5.274749   5.349709   9.130086   8.863866   7.452922
    20  C    4.589908   4.412710   8.583344   8.149977   6.682781
    21  N    3.645574   3.351295   7.316622   6.957501   5.522915
    22  Zn   3.039738   2.040237   6.229772   5.669936   4.251557
    23  H    5.435880   5.635457   7.617032   8.058506   7.942908
    24  H    4.498137   4.524209   5.942700   6.428364   6.285684
    25  H    4.231997   4.757497   7.409621   7.945897   7.619288
    26  H    4.371751   4.123756   7.256987   7.212156   6.815153
    27  H    4.080082   4.354865   8.482205   8.570721   8.037921
    28  H    3.238010   2.186776   5.933482   5.478544   4.646641
    29  H    2.118762   3.189661   8.162981   8.399891   7.588910
    30  H    1.078302   2.167579   7.758644   7.783185   6.638513
    31  H    6.429477   5.779344   1.096572   2.201314   2.828529
    32  H    8.162223   7.433429   1.095155   2.182168   3.484045
    33  H    7.331843   6.680802   1.096316   2.203766   2.829805
    34  H    7.339507   6.299516   2.176220   1.096732   2.134399
    35  H    8.142830   7.135144   2.180045   1.097846   2.140711
    36  H    4.248863   3.205388   3.500613   3.065397   2.218837
    37  H    7.557156   6.529404   3.870794   2.847997   2.150091
    38  H    6.196539   5.222225   5.563739   4.675750   3.294733
    39  H    6.082524   6.345230   7.378044   7.787596   6.846079
    40  H    5.252005   5.872556   8.119392   8.585741   7.608790
    41  H    6.963510   7.486752   9.027545   9.515835   8.584254
    42  H    6.250141   6.791857   9.926203  10.084937   8.879275
    43  H    6.949318   7.194348   9.332903   9.418905   8.238806
    44  H    3.726755   3.763203   6.259787   6.354219   5.163491
    45  H    6.144982   6.274720  10.098407   9.814797   8.397819
    46  H    5.065197   4.772309   9.218345   8.635650   7.138101
    47  O    4.302088   3.242618   7.649606   6.763843   5.373758
    48  H    4.288297   3.368579   8.390069   7.542353   6.200729
    49  H    5.233073   4.103681   7.766599   6.719701   5.354783
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.206141   0.000000
    13  C    2.212251   1.364292   0.000000
    14  N    1.409292   2.215072   1.349798   0.000000
    15  C    7.117495   7.351231   6.635082   6.459212   0.000000
    16  C    7.315014   7.450959   6.517253   6.396299   1.543731
    17  C    6.217308   6.474688   5.395415   5.175977   2.539344
    18  C    4.884957   5.379562   4.318630   3.912655   3.052923
    19  N    6.657092   6.859205   5.626800   5.439361   3.874073
    20  C    5.789909   6.139586   4.823722   4.511007   4.774350
    21  N    4.567571   5.147604   3.896672   3.386993   4.431211
    22  Zn   3.061937   4.215113   3.074761   2.039629   5.977270
    23  H    6.995783   9.143172   9.048256   7.801380  10.162979
    24  H    5.382480   7.480325   7.441849   6.249447   8.797307
    25  H    6.576076   8.676902   8.430292   7.181229   8.593658
    26  H    5.705917   7.895867   7.632686   6.334495   9.899329
    27  H    6.818839   9.012856   8.573722   7.229831   9.707400
    28  H    3.378605   5.466239   5.003308   3.706525   8.342625
    29  H    6.305190   8.291116   7.627153   6.350967   7.121671
    30  H    5.362882   6.934590   5.991134   4.884554   5.208003
    31  H    3.156919   4.039020   4.806559   4.416228   7.980178
    32  H    4.345164   4.492003   5.602480   5.565990   9.219240
    33  H    3.655938   3.525158   4.500522   4.593677   7.572351
    34  H    2.943597   3.303043   4.318391   4.190455   9.492823
    35  H    3.474191   2.663611   3.985936   4.382529   9.170839
    36  H    1.077349   3.261901   3.236453   2.183177   7.378274
    37  H    3.188052   1.014784   2.120033   3.189564   7.820962
    38  H    3.262661   2.162043   1.078277   2.171429   6.516958
    39  H    6.458675   6.511571   5.925226   5.875399   1.096994
    40  H    6.935995   7.494164   6.781299   6.391166   1.096982
    41  H    8.119203   8.265521   7.616247   7.502880   1.094391
    42  H    8.166799   8.444245   7.455013   7.235941   2.173247
    43  H    7.765678   7.592795   6.691535   6.785650   2.172521
    44  H    4.379624   5.011652   4.154686   3.670558   2.918170
    45  H    7.635457   7.730884   6.491871   6.385141   4.337037
    46  H    6.230967   6.553295   5.194414   4.903705   5.827684
    47  O    4.307567   5.215063   4.069129   3.322668   7.764683
    48  H    5.061437   6.143519   5.025377   4.191702   8.267765
    49  H    4.473749   5.065018   3.981287   3.489422   8.384412
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.504986   0.000000
    18  C    2.638677   1.385021   0.000000
    19  N    2.563994   1.404472   2.207658   0.000000
    20  C    3.702632   2.263026   2.212992   1.364725   0.000000
    21  N    3.768981   2.286090   1.411189   2.215323   1.348419
    22  Zn   5.639466   4.230950   3.022002   4.229896   3.109460
    23  H   10.764719   9.989194   8.817682  10.591305   9.910761
    24  H    9.442436   8.663540   7.428249   9.349535   8.689783
    25  H    9.228884   8.565360   7.490983   9.248243   8.719909
    26  H   10.180286   9.120910   7.882166   9.444934   8.519652
    27  H    9.968846   9.011146   7.923145   9.326371   8.529535
    28  H    8.388125   7.138223   5.834251   7.315801   6.239657
    29  H    7.388464   6.606214   5.708272   7.058780   6.549430
    30  H    5.134385   4.158063   3.320116   4.506215   4.023126
    31  H    8.730560   8.052918   6.792179   8.898156   8.337640
    32  H    9.991712   9.380599   8.182888  10.216877   9.678128
    33  H    8.342434   7.816939   6.706140   8.717127   8.314068
    34  H    9.916182   8.974630   7.680284   9.503627   8.681164
    35  H    9.593845   8.778764   7.617613   9.348083   8.669375
    36  H    7.656420   6.566108   5.187403   7.042041   6.156249
    37  H    7.925497   7.046282   6.064591   7.427690   6.793213
    38  H    6.195069   5.072481   4.207118   5.137168   4.388844
    39  H    2.197490   2.827386   3.003107   4.189932   4.912939
    40  H    2.197469   2.825046   3.044516   4.151406   4.887739
    41  H    2.173740   3.475614   4.133801   4.712003   5.737735
    42  H    1.099584   2.137618   3.347792   2.829882   4.063444
    43  H    1.099661   2.137326   3.306198   2.882886   4.089772
    44  H    3.064902   2.218127   1.077795   3.263959   3.237495
    45  H    2.851881   2.154697   3.190226   1.014931   2.119512
    46  H    4.676856   3.296765   3.263282   2.162857   1.078367
    47  O    7.144590   5.645938   4.714116   5.147038   3.792337
    48  H    7.606749   6.114296   5.251970   5.530296   4.186913
    49  H    7.729187   6.235979   5.342948   5.677838   4.330833
                   21         22         23         24         25
    21  N    0.000000
    22  Zn   2.039259   0.000000
    23  H    8.775774   7.486811   0.000000
    24  H    7.462666   6.173932   1.772959   0.000000
    25  H    7.615411   6.651039   1.767165   1.777412   0.000000
    26  H    7.465638   5.866453   2.498780   2.544956   3.103517
    27  H    7.597026   6.341535   2.505217   3.099803   2.553178
    28  H    5.171245   3.295671   4.864460   3.860605   4.704571
    29  H    5.682682   5.113678   4.155517   3.795335   2.758947
    30  H    3.237905   3.287550   6.297968   5.371703   4.924296
    31  H    7.019839   5.868536   6.551722   4.867944   6.326720
    32  H    8.411111   7.288208   7.987211   6.405501   7.945577
    33  H    7.085107   6.290207   8.223242   6.496086   7.804934
    34  H    7.483087   5.964548   7.683814   6.175571   7.802938
    35  H    7.554496   6.383829   9.140588   7.517983   9.037600
    36  H    4.885093   3.225112   5.931716   4.347530   5.594090
    37  H    5.898399   5.140683  10.052121   8.373243   9.607553
    38  H    3.718743   3.355088   9.955404   8.372975   9.249230
    39  H    4.383928   5.733393  10.037324   8.551718   8.562793
    40  H    4.395330   5.756652   9.260949   7.978954   7.641489
    41  H    5.495462   7.071567  10.947408   9.614794   9.336855
    42  H    4.329993   6.242447  11.081072   9.883263   9.482319
    43  H    4.314079   6.216295  11.724733  10.340484  10.225500
    44  H    2.185623   3.155446   8.167775   6.694013   6.836952
    45  H    3.189231   5.163776  11.507214  10.310533  10.136487
    46  H    2.169243   3.418017  10.362378   9.223975   9.272509
    47  O    3.386301   2.086080   8.434063   7.378015   7.869701
    48  H    3.918254   2.742906   8.345710   7.471453   7.821263
    49  H    4.018602   2.770056   9.108264   8.023303   8.652446
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.756915   0.000000
    28  H    2.811355   3.862033   0.000000
    29  H    3.859758   2.843504   4.220604   0.000000
    30  H    5.413265   4.955319   4.249670   2.559887   0.000000
    31  H    6.323958   7.488431   5.243776   7.209848   7.034340
    32  H    7.803707   9.094052   6.736358   8.974521   8.751713
    33  H    7.944237   9.028613   6.497418   8.373517   7.744620
    34  H    6.744068   8.238350   5.199904   8.432943   8.059812
    35  H    8.270520   9.650552   6.453608   9.445811   8.690756
    36  H    4.670545   5.824783   2.573614   5.535822   4.991635
    37  H    8.855619  10.006157   6.455788   9.276734   7.873108
    38  H    8.480883   9.321343   5.779326   8.198301   6.306120
    39  H    9.750446   9.747171   8.078144   7.333398   5.459150
    40  H    9.124063   8.821003   7.801499   6.179012   4.468117
    41  H   10.840157  10.584763   9.388739   7.943930   6.159347
    42  H   10.542482  10.155745   8.900957   7.468265   5.277277
    43  H   11.077102  10.954998   9.136073   8.432209   6.124519
    44  H    7.440113   7.551868   5.539671   5.378412   3.291076
    45  H   10.352655  10.161652   8.247231   7.851445   5.322131
    46  H    8.768143   8.797164   6.429514   7.024537   4.593031
    47  O    6.355795   6.893082   3.757103   6.213632   4.623871
    48  H    6.180889   6.572668   3.841301   6.031389   4.628437
    49  H    6.957819   7.646617   4.298836   7.135643   5.572663
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.771639   0.000000
    33  H    1.777671   1.772754   0.000000
    34  H    2.536557   2.497640   3.095939   0.000000
    35  H    3.097226   2.497493   2.549695   1.755903   0.000000
    36  H    2.995501   4.426125   3.984428   3.105050   4.063612
    37  H    4.538990   4.629334   3.688460   3.652948   2.537753
    38  H    5.819328   6.549323   5.346574   5.323002   4.814766
    39  H    7.179534   8.309182   6.619560   8.672391   8.234302
    40  H    7.690613   9.061453   7.514236   9.336586   9.207757
    41  H    8.760867   9.925016   8.262189  10.381353   9.983431
    42  H    9.611144  10.943386   9.326388  10.840021  10.605043
    43  H    9.207898  10.332759   8.627036  10.276007   9.778407
    44  H    5.897709   7.317278   5.836362   7.038359   7.000546
    45  H    9.892219  11.181974   9.654485  10.467348  10.257314
    46  H    8.994553  10.306496   9.026538   9.086563   9.127324
    47  O    7.370966   8.640456   7.865167   6.838488   7.368058
    48  H    8.028643   9.363012   8.656125   7.534934   8.198225
    49  H    7.608179   8.722087   8.005565   6.765012   7.207958
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.218792   0.000000
    38  H    4.249585   2.557688   0.000000
    39  H    6.807071   6.915136   5.847560   0.000000
    40  H    7.037877   8.072581   6.805454   1.783941   0.000000
    41  H    8.380757   8.668027   7.471378   1.766735   1.768162
    42  H    8.426473   8.959043   7.129221   3.094641   2.538330
    43  H    8.231964   7.941818   6.229563   2.535034   3.094237
    44  H    4.614236   5.720174   4.272804   2.641299   2.747574
    45  H    8.041361   8.241388   5.905421   4.770900   4.711670
    46  H    6.599904   7.192857   4.687069   5.977335   5.940022
    47  O    4.468601   6.040976   4.121450   7.601625   7.602525
    48  H    5.062535   6.989008   5.095338   8.208146   8.024768
    49  H    4.776397   5.793693   3.945022   8.144884   8.312106
                   41         42         43         44         45
    41  H    0.000000
    42  H    2.490851   0.000000
    43  H    2.491382   1.760603   0.000000
    44  H    3.998803   3.850186   3.771505   0.000000
    45  H    5.008942   2.852962   2.947678   4.221756   0.000000
    46  H    6.764710   4.936984   4.977996   4.250343   2.557107
    47  O    8.846672   7.623346   7.617759   5.110869   5.865819
    48  H    9.340701   7.968364   8.146070   5.686753   6.182481
    49  H    9.458909   8.265676   8.095052   5.744183   6.344036
                   46         47         48         49
    46  H    0.000000
    47  O    3.457032   0.000000
    48  H    3.734050   0.977652   0.000000
    49  H    3.896867   0.977264   1.611070   0.000000
 Stoichiometry    C15H26N6OZn(2+)
 Framework group  C1[X(C15H26N6OZn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.395885   -3.192626    1.823487
      2          6           0       -3.972511   -3.394706    0.342888
      3          6           0       -2.608770   -2.836024    0.050665
      4          6           0       -2.193615   -1.727482   -0.669110
      5          7           0       -1.427500   -3.380516    0.577697
      6          6           0       -0.362503   -2.623268    0.189609
      7          7           0       -0.792607   -1.597733   -0.574588
      8          6           0       -3.138023    3.670288    2.336226
      9          6           0       -3.020634    4.018383    0.828116
     10          6           0       -1.891022    3.291338    0.146950
     11          6           0       -1.698333    1.949369   -0.141032
     12          7           0       -0.724973    3.922105   -0.308192
     13          6           0        0.121646    2.994328   -0.840881
     14          7           0       -0.442938    1.771210   -0.756131
     15          6           0        4.079413   -0.224799    3.401478
     16          6           0        4.869810   -0.378018    2.084321
     17          6           0        3.984029   -0.363236    0.867705
     18          6           0        2.621655   -0.162377    0.719802
     19          7           0        4.455932   -0.571211   -0.438663
     20          6           0        3.415408   -0.497261   -1.318615
     21          7           0        2.274065   -0.248027   -0.645226
     22         30           0        0.339730   -0.044205   -1.257912
     23          1           0       -5.402927   -3.593438    1.978934
     24          1           0       -4.408699   -2.129823    2.091725
     25          1           0       -3.724174   -3.713886    2.517594
     26          1           0       -4.695925   -2.902570   -0.316005
     27          1           0       -4.002416   -4.464131    0.093046
     28          1           0       -2.799532   -1.047374   -1.246412
     29          1           0       -1.377058   -4.212617    1.155942
     30          1           0        0.661006   -2.829068    0.459443
     31          1           0       -3.327320    2.600284    2.483630
     32          1           0       -3.971852    4.223450    2.781316
     33          1           0       -2.225261    3.937105    2.881738
     34          1           0       -3.963219    3.770859    0.325040
     35          1           0       -2.884659    5.101506    0.711413
     36          1           0       -2.360503    1.124368    0.062893
     37          1           0       -0.543491    4.918876   -0.250756
     38          1           0        1.091921    3.225469   -1.250542
     39          1           0        3.538030    0.728623    3.437343
     40          1           0        3.362531   -1.043799    3.538184
     41          1           0        4.768468   -0.243235    4.251511
     42          1           0        5.441094   -1.317273    2.107133
     43          1           0        5.608955    0.432366    2.005596
     44          1           0        1.893478    0.044292    1.487061
     45          1           0        5.423403   -0.749011   -0.688606
     46          1           0        3.514148   -0.623481   -2.385009
     47          8           0        0.213950   -0.221319   -3.332650
     48          1           0        0.082664   -1.077693   -3.785629
     49          1           0        0.139969    0.522671   -3.961975
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1953691      0.1534514      0.1177305
 Standard basis: LANL2DZ (5D, 7F)
 There are   270 symmetry adapted cartesian basis functions of A   symmetry.
 There are   268 symmetry adapted basis functions of A   symmetry.
   268 basis functions,   693 primitive gaussians,   270 cartesian basis functions
    88 alpha electrons       88 beta electrons
       nuclear repulsion energy      2013.7415177991 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12811 LenP2D=   49812.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   268 RedAO= T EigKep=  1.61D-03  NBF=   268
 NBsUse=   268 1.00D-06 EigRej= -1.00D+00 NBFU=   268
 Initial guess from the checkpoint file:  "crystal_high_re_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000479    0.000039    0.000197 Ang=   0.06 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1056.09082962     A.U. after    8 cycles
            NFock=  8  Conv=0.74D-08     -V/T= 1.9603
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12811 LenP2D=   49812.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000015426   -0.000008388   -0.000033901
      3        6          -0.000038769    0.000082526   -0.000002485
      4        6          -0.000010606   -0.000183690   -0.000081101
      5        7           0.000025187    0.000058198    0.000048267
      6        6           0.000040351   -0.000110137   -0.000046501
      7        7          -0.000051615    0.000192677    0.000063686
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000001419    0.000015589   -0.000041945
     10        6          -0.000080703   -0.000091319    0.000106477
     11        6           0.000029000    0.000096642   -0.000096446
     12        7           0.000071026   -0.000030361   -0.000063172
     13        6           0.000094052    0.000093115    0.000101701
     14        7          -0.000091228   -0.000123088   -0.000095305
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000000891   -0.000008164    0.000023944
     17        6          -0.000025862   -0.000018895    0.000041333
     18        6           0.000025848   -0.000039383    0.000013489
     19        7          -0.000025999    0.000058386   -0.000034418
     20        6           0.000058143   -0.000072405    0.000022368
     21        7          -0.000033479    0.000068683   -0.000053190
     22       30          -0.000093582   -0.000048182   -0.000100292
     23        1          -0.000008734    0.000000033    0.000002638
     24        1          -0.000006404   -0.000010873   -0.000007221
     25        1           0.000001333   -0.000004555   -0.000007241
     26        1          -0.000007943   -0.000021465    0.000007238
     27        1           0.000004757   -0.000005739    0.000002615
     28        1           0.000013095    0.000031792    0.000020838
     29        1           0.000001636    0.000006697    0.000008046
     30        1           0.000005076   -0.000012236   -0.000034958
     31        1          -0.000000526    0.000012593   -0.000010667
     32        1          -0.000001623    0.000004344    0.000005906
     33        1           0.000006228    0.000004997    0.000002897
     34        1          -0.000000645    0.000000128    0.000008794
     35        1          -0.000008325   -0.000003411   -0.000008272
     36        1           0.000018079   -0.000003399    0.000055547
     37        1          -0.000010664    0.000000659   -0.000005240
     38        1          -0.000003417   -0.000026735   -0.000025842
     39        1          -0.000001715   -0.000000503    0.000003476
     40        1          -0.000001664    0.000001222    0.000005427
     41        1           0.000001350    0.000000322    0.000003117
     42        1          -0.000002629   -0.000006549   -0.000004360
     43        1           0.000002703   -0.000000011   -0.000007512
     44        1           0.000003855    0.000033003    0.000005578
     45        1           0.000003265    0.000006105    0.000000486
     46        1           0.000002354    0.000004687   -0.000004300
     47        8           0.000123977    0.000042340    0.000300161
     48        1          -0.000041816    0.000002956   -0.000051788
     49        1          -0.000015486    0.000010538   -0.000048230
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000300161 RMS     0.000052804

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000217222 RMS     0.000024336
 Search for a local minimum.
 Step number  24 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   18   19   20   21   22
                                                     23   24
 DE= -3.00D-06 DEPred=-1.81D-06 R= 1.65D+00
 TightC=F SS=  1.41D+00  RLast= 4.18D-02 DXNew= 3.0333D+00 1.2546D-01
 Trust test= 1.65D+00 RLast= 4.18D-02 DXMaxT set to 1.80D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  0
     Eigenvalues ---    0.00035   0.00159   0.00211   0.00231   0.00231
     Eigenvalues ---    0.00233   0.00558   0.00649   0.00933   0.01002
     Eigenvalues ---    0.01307   0.01445   0.01471   0.01584   0.01838
     Eigenvalues ---    0.01851   0.01861   0.01928   0.01980   0.01998
     Eigenvalues ---    0.02039   0.02176   0.02261   0.02306   0.02383
     Eigenvalues ---    0.02614   0.03074   0.03597   0.03847   0.04038
     Eigenvalues ---    0.04058   0.04176   0.04371   0.04767   0.05290
     Eigenvalues ---    0.05308   0.05310   0.05350   0.05364   0.05374
     Eigenvalues ---    0.05550   0.05558   0.05572   0.06205   0.06641
     Eigenvalues ---    0.07761   0.09134   0.09405   0.09447   0.09453
     Eigenvalues ---    0.09753   0.11497   0.11788   0.12695   0.12864
     Eigenvalues ---    0.12901   0.13055   0.14382   0.15987   0.15989
     Eigenvalues ---    0.15998   0.15998   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16001   0.16001   0.16001   0.16002   0.16004
     Eigenvalues ---    0.16006   0.16010   0.16025   0.16044   0.16109
     Eigenvalues ---    0.16193   0.16563   0.17559   0.20260   0.21953
     Eigenvalues ---    0.22462   0.22746   0.22780   0.23219   0.23442
     Eigenvalues ---    0.23588   0.24265   0.24606   0.24762   0.25015
     Eigenvalues ---    0.25974   0.27414   0.27485   0.28055   0.31831
     Eigenvalues ---    0.31954   0.32256   0.33711   0.33721   0.33765
     Eigenvalues ---    0.33787   0.33842   0.33906   0.34021   0.34023
     Eigenvalues ---    0.34091   0.34105   0.34155   0.34208   0.34240
     Eigenvalues ---    0.34260   0.34412   0.35741   0.36105   0.36196
     Eigenvalues ---    0.36329   0.36345   0.36386   0.39226   0.39747
     Eigenvalues ---    0.40422   0.42738   0.42874   0.42996   0.45344
     Eigenvalues ---    0.45419   0.45513   0.45565   0.45577   0.46168
     Eigenvalues ---    0.48740   0.49485   0.49714   0.50359   0.53357
     Eigenvalues ---    0.54344   0.55017   0.554221000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    24   23   22   21   20
 RFO step:  Lambda=-4.59722393D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    0.97926    0.51093   -0.73481    0.19719    0.04742
 Iteration  1 RMS(Cart)=  0.00433603 RMS(Int)=  0.00000728
 Iteration  2 RMS(Cart)=  0.00000992 RMS(Int)=  0.00000086
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000086
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39531   0.00000   0.00000   0.00000   0.00000  -6.39531
    Y1       -5.00424  -0.00003   0.00000   0.00000   0.00000  -5.00424
    Z1        5.81252  -0.00003   0.00000   0.00000   0.00000   5.81252
    X8       -3.86639   0.00000   0.00000   0.00000   0.00000  -3.86639
    Y8        7.95286   0.00003   0.00000   0.00000   0.00000   7.95286
    Z8        5.10348  -0.00002   0.00000   0.00000   0.00000   5.10348
   X15        9.87690  -0.00001   0.00000   0.00000   0.00000   9.87690
   Y15        0.52829  -0.00001   0.00000   0.00000   0.00000   0.52829
   Z15        4.60239   0.00004   0.00000   0.00000   0.00000   4.60239
    R1        2.93502   0.00002   0.00000   0.00004   0.00005   2.93506
    R2        2.06918   0.00001   0.00000   0.00001   0.00001   2.06919
    R3        2.07153  -0.00001   0.00001  -0.00002  -0.00001   2.07152
    R4        2.07413   0.00000  -0.00001   0.00000  -0.00001   2.07412
    R5        2.83919   0.00000  -0.00002   0.00002   0.00000   2.83919
    R6        2.06980  -0.00001  -0.00001  -0.00001  -0.00002   2.06979
    R7        2.07611   0.00000   0.00001   0.00000   0.00001   2.07612
    R8        2.61800  -0.00004   0.00004   0.00000   0.00003   2.61803
    R9        2.65211   0.00003  -0.00013   0.00004  -0.00009   2.65202
   R10        2.66484   0.00001  -0.00005   0.00001  -0.00005   2.66480
   R11        2.03789   0.00000   0.00000  -0.00001   0.00000   2.03789
   R12        2.57603  -0.00002   0.00004  -0.00002   0.00002   2.57605
   R13        1.91721   0.00000   0.00000   0.00001   0.00001   1.91722
   R14        2.54988   0.00003   0.00004   0.00005   0.00008   2.54996
   R15        2.03770   0.00001   0.00001  -0.00001   0.00000   2.03770
   R16        3.85549  -0.00004  -0.00008  -0.00004  -0.00012   3.85536
   R17        2.93325   0.00002  -0.00006   0.00004  -0.00002   2.93323
   R18        2.07222  -0.00001   0.00002  -0.00003   0.00000   2.07222
   R19        2.06954   0.00001  -0.00002   0.00002  -0.00001   2.06954
   R20        2.07174   0.00001   0.00001   0.00000   0.00001   2.07175
   R21        2.84628  -0.00001   0.00005  -0.00004   0.00001   2.84630
   R22        2.07252   0.00000   0.00001   0.00001   0.00002   2.07254
   R23        2.07463   0.00000   0.00000  -0.00001   0.00000   2.07462
   R24        2.61912  -0.00007  -0.00006   0.00002  -0.00003   2.61909
   R25        2.64878   0.00009   0.00004   0.00008   0.00012   2.64890
   R26        2.66318  -0.00003   0.00010  -0.00012  -0.00001   2.66316
   R27        2.03590   0.00001   0.00000   0.00001   0.00001   2.03591
   R28        2.57814  -0.00003   0.00001  -0.00005  -0.00004   2.57810
   R29        1.91766   0.00000  -0.00002   0.00002   0.00000   1.91767
   R30        2.55075   0.00004  -0.00009   0.00010   0.00001   2.55076
   R31        2.03765   0.00001   0.00001  -0.00001   0.00000   2.03765
   R32        3.85434  -0.00010  -0.00005  -0.00029  -0.00034   3.85400
   R33        2.91723  -0.00002   0.00000  -0.00006  -0.00006   2.91717
   R34        2.07302   0.00000   0.00001   0.00000   0.00001   2.07303
   R35        2.07300   0.00000   0.00000   0.00000   0.00000   2.07300
   R36        2.06810   0.00000  -0.00001   0.00001   0.00000   2.06810
   R37        2.84401   0.00000   0.00001  -0.00001   0.00000   2.84401
   R38        2.07791   0.00000   0.00001   0.00000   0.00000   2.07792
   R39        2.07806   0.00000  -0.00001   0.00002   0.00001   2.07807
   R40        2.61731  -0.00001   0.00003  -0.00002   0.00000   2.61731
   R41        2.65407   0.00001  -0.00005   0.00003  -0.00001   2.65406
   R42        2.66676   0.00004   0.00006   0.00003   0.00009   2.66685
   R43        2.03674   0.00001   0.00000   0.00001   0.00002   2.03675
   R44        2.57896  -0.00004   0.00002  -0.00005  -0.00003   2.57892
   R45        1.91794   0.00000   0.00000   0.00000   0.00000   1.91794
   R46        2.54814   0.00003  -0.00003   0.00005   0.00002   2.54816
   R47        2.03782   0.00000   0.00000   0.00000   0.00000   2.03782
   R48        3.85364   0.00001   0.00007   0.00013   0.00020   3.85384
   R49        3.94212  -0.00022  -0.00132  -0.00071  -0.00203   3.94009
   R50        1.84749   0.00002   0.00003   0.00004   0.00007   1.84756
   R51        1.84676   0.00004   0.00003   0.00005   0.00008   1.84684
    A1        1.91602   0.00000   0.00000   0.00001   0.00001   1.91604
    A2        1.94185  -0.00001   0.00005  -0.00005   0.00000   1.94185
    A3        1.95438  -0.00001  -0.00003  -0.00005  -0.00007   1.95430
    A4        1.88537   0.00000  -0.00002   0.00000  -0.00001   1.88535
    A5        1.87468   0.00000  -0.00003   0.00005   0.00002   1.87470
    A6        1.88899   0.00001   0.00002   0.00004   0.00007   1.88906
    A7        1.96542   0.00000  -0.00006  -0.00001  -0.00007   1.96535
    A8        1.91237  -0.00001   0.00007  -0.00003   0.00004   1.91241
    A9        1.91349   0.00001  -0.00005  -0.00002  -0.00007   1.91342
   A10        1.89170   0.00002  -0.00008   0.00017   0.00008   1.89178
   A11        1.92031  -0.00001   0.00011  -0.00008   0.00003   1.92035
   A12        1.85729   0.00000   0.00000  -0.00002  -0.00002   1.85727
   A13        2.30581   0.00004  -0.00030   0.00025  -0.00005   2.30577
   A14        2.14920  -0.00003   0.00024  -0.00019   0.00005   2.14925
   A15        1.82690  -0.00001   0.00005  -0.00004   0.00001   1.82691
   A16        1.91401   0.00001  -0.00007   0.00009   0.00001   1.91403
   A17        2.23241   0.00001   0.00001   0.00003   0.00004   2.23245
   A18        2.13657  -0.00002   0.00007  -0.00010  -0.00003   2.13653
   A19        1.91257   0.00001   0.00004  -0.00002   0.00002   1.91258
   A20        2.18228  -0.00001   0.00008  -0.00004   0.00004   2.18232
   A21        2.18833  -0.00001  -0.00012   0.00006  -0.00005   2.18828
   A22        1.91177  -0.00002  -0.00009   0.00007  -0.00002   1.91175
   A23        2.17038   0.00002  -0.00004   0.00006   0.00002   2.17040
   A24        2.20103   0.00000   0.00013  -0.00013   0.00000   2.20103
   A25        1.85950   0.00000   0.00008  -0.00010  -0.00003   1.85948
   A26        2.21306   0.00008   0.00053   0.00065   0.00118   2.21424
   A27        2.20371  -0.00008  -0.00057  -0.00054  -0.00111   2.20260
   A28        1.94173  -0.00001  -0.00001  -0.00003  -0.00004   1.94168
   A29        1.91684   0.00001   0.00001   0.00001   0.00002   1.91687
   A30        1.94540   0.00000  -0.00002   0.00004   0.00002   1.94542
   A31        1.88262   0.00000  -0.00001  -0.00002  -0.00003   1.88259
   A32        1.89053   0.00001   0.00000   0.00002   0.00001   1.89055
   A33        1.88467   0.00000   0.00004  -0.00002   0.00002   1.88469
   A34        1.96911  -0.00003   0.00007  -0.00001   0.00006   1.96917
   A35        1.90717   0.00000  -0.00004   0.00000  -0.00003   1.90713
   A36        1.91123   0.00002   0.00001   0.00004   0.00005   1.91128
   A37        1.90517   0.00001   0.00006  -0.00002   0.00004   1.90521
   A38        1.91269   0.00001  -0.00010   0.00001  -0.00009   1.91259
   A39        1.85496  -0.00001   0.00000  -0.00002  -0.00002   1.85494
   A40        2.29911   0.00001   0.00021   0.00007   0.00028   2.29939
   A41        2.15740   0.00001  -0.00016  -0.00007  -0.00023   2.15717
   A42        1.82616  -0.00003  -0.00004   0.00000  -0.00004   1.82612
   A43        1.91446   0.00004  -0.00003   0.00012   0.00009   1.91455
   A44        2.23530  -0.00003   0.00005  -0.00010  -0.00005   2.23525
   A45        2.13332   0.00000  -0.00001  -0.00003  -0.00004   2.13328
   A46        1.91452   0.00001   0.00008  -0.00014  -0.00005   1.91447
   A47        2.18025  -0.00001  -0.00002   0.00001  -0.00001   2.18024
   A48        2.18841   0.00000  -0.00006   0.00012   0.00006   2.18847
   A49        1.90937  -0.00002  -0.00009   0.00018   0.00009   1.90946
   A50        2.16635   0.00004   0.00000   0.00005   0.00005   2.16640
   A51        2.20741  -0.00002   0.00010  -0.00023  -0.00013   2.20728
   A52        1.86027   0.00000   0.00008  -0.00016  -0.00008   1.86019
   A53        2.16726   0.00002  -0.00010   0.00043   0.00033   2.16760
   A54        2.25310  -0.00003  -0.00011  -0.00025  -0.00036   2.25275
   A55        1.94641   0.00000  -0.00002   0.00001   0.00000   1.94640
   A56        1.94639   0.00001   0.00000   0.00005   0.00005   1.94644
   A57        1.91631   0.00000   0.00002  -0.00002   0.00001   1.91631
   A58        1.89895  -0.00001  -0.00001  -0.00002  -0.00004   1.89891
   A59        1.87546   0.00000   0.00000  -0.00003  -0.00003   1.87544
   A60        1.87768   0.00000   0.00000   0.00000   0.00000   1.87769
   A61        1.96863   0.00002   0.00002   0.00001   0.00003   1.96866
   A62        1.91037   0.00001  -0.00003   0.00007   0.00004   1.91041
   A63        1.90931  -0.00001   0.00001   0.00000   0.00000   1.90932
   A64        1.90810  -0.00001  -0.00002  -0.00003  -0.00005   1.90805
   A65        1.90763  -0.00001   0.00003  -0.00005  -0.00002   1.90761
   A66        1.85642   0.00000   0.00000  -0.00001  -0.00001   1.85641
   A67        2.30056   0.00004  -0.00003   0.00009   0.00006   2.30062
   A68        2.15641  -0.00004   0.00004  -0.00010  -0.00006   2.15635
   A69        1.82622   0.00000  -0.00001   0.00001   0.00000   1.82622
   A70        1.91429   0.00000   0.00000   0.00000   0.00000   1.91428
   A71        2.23491  -0.00001  -0.00002   0.00001  -0.00002   2.23489
   A72        2.13391   0.00001   0.00002   0.00000   0.00002   2.13393
   A73        1.91297   0.00002   0.00002   0.00000   0.00002   1.91299
   A74        2.18376  -0.00001   0.00002  -0.00002   0.00001   2.18377
   A75        2.18645  -0.00001  -0.00004   0.00002  -0.00002   2.18643
   A76        1.91067   0.00001   0.00001   0.00001   0.00002   1.91070
   A77        2.16696   0.00000  -0.00003   0.00000  -0.00003   2.16693
   A78        2.20556   0.00000   0.00002  -0.00002   0.00001   2.20556
   A79        1.86063  -0.00002  -0.00002  -0.00002  -0.00004   1.86059
   A80        2.11553   0.00001  -0.00034   0.00006  -0.00029   2.11524
   A81        2.30678   0.00001   0.00035  -0.00005   0.00030   2.30707
   A82        1.96316   0.00001   0.00055   0.00016   0.00070   1.96386
   A83        1.92806   0.00001   0.00054  -0.00028   0.00026   1.92832
   A84        1.80800   0.00001  -0.00086   0.00023  -0.00063   1.80738
   A85        1.95955  -0.00002  -0.00024  -0.00019  -0.00043   1.95912
   A86        1.87246  -0.00002   0.00018   0.00012   0.00030   1.87276
   A87        1.92572   0.00000  -0.00024   0.00001  -0.00023   1.92549
   A88        2.14514   0.00005  -0.00096  -0.00006  -0.00102   2.14412
   A89        2.19001   0.00000   0.00125   0.00012   0.00137   2.19138
   A90        1.93727  -0.00005  -0.00013  -0.00022  -0.00036   1.93691
    D1        3.11764   0.00000  -0.00040   0.00029  -0.00010   3.11754
    D2        1.01086  -0.00001  -0.00031   0.00011  -0.00019   1.01066
    D3       -1.02141   0.00000  -0.00032   0.00017  -0.00016  -1.02157
    D4        1.03161   0.00001  -0.00041   0.00032  -0.00009   1.03151
    D5       -1.07518   0.00000  -0.00032   0.00014  -0.00018  -1.07536
    D6       -3.10745   0.00000  -0.00033   0.00019  -0.00014  -3.10759
    D7       -1.08490   0.00001  -0.00045   0.00033  -0.00012  -1.08502
    D8        3.09150  -0.00001  -0.00036   0.00015  -0.00021   3.09129
    D9        1.05923   0.00000  -0.00038   0.00020  -0.00018   1.05906
   D10       -1.89021   0.00001  -0.00086   0.00123   0.00037  -1.88984
   D11        1.18865   0.00002  -0.00120   0.00180   0.00061   1.18926
   D12        0.22838   0.00001  -0.00086   0.00129   0.00044   0.22882
   D13       -2.97594   0.00001  -0.00120   0.00187   0.00067  -2.97527
   D14        2.25267   0.00001  -0.00084   0.00132   0.00048   2.25315
   D15       -0.95165   0.00001  -0.00118   0.00190   0.00072  -0.95094
   D16        3.08154  -0.00002  -0.00031  -0.00016  -0.00047   3.08107
   D17       -0.08108   0.00003  -0.00014   0.00094   0.00079  -0.08028
   D18       -0.00576  -0.00002  -0.00002  -0.00065  -0.00068  -0.00644
   D19        3.11480   0.00003   0.00014   0.00045   0.00059   3.11539
   D20       -3.08987  -0.00003  -0.00012  -0.00007  -0.00019  -3.09006
   D21        0.05535   0.00000   0.00034  -0.00011   0.00022   0.05557
   D22        0.00364  -0.00002  -0.00040   0.00038  -0.00001   0.00362
   D23       -3.13433   0.00001   0.00007   0.00034   0.00040  -3.13393
   D24        0.00586   0.00005   0.00043   0.00069   0.00113   0.00698
   D25       -3.01525   0.00004   0.00014   0.00069   0.00082  -3.01443
   D26       -3.11608   0.00001   0.00028  -0.00034  -0.00006  -3.11614
   D27        0.14599  -0.00001  -0.00001  -0.00034  -0.00036   0.14563
   D28       -0.00009   0.00005   0.00069   0.00004   0.00073   0.00064
   D29       -3.13897   0.00002   0.00012   0.00013   0.00025  -3.13872
   D30        3.13787   0.00003   0.00023   0.00009   0.00031   3.13818
   D31       -0.00101   0.00000  -0.00035   0.00018  -0.00017  -0.00118
   D32       -0.00347  -0.00006  -0.00068  -0.00044  -0.00112  -0.00459
   D33        3.01848  -0.00003  -0.00029  -0.00033  -0.00062   3.01786
   D34        3.13535  -0.00003  -0.00009  -0.00053  -0.00063   3.13472
   D35       -0.12589   0.00000   0.00030  -0.00042  -0.00012  -0.12601
   D36        0.80675   0.00002  -0.00032   0.00004  -0.00028   0.80647
   D37        3.01149   0.00002   0.00020  -0.00031  -0.00011   3.01138
   D38       -1.20948   0.00003  -0.00029  -0.00031  -0.00060  -1.21009
   D39       -2.19146  -0.00001  -0.00074  -0.00002  -0.00076  -2.19221
   D40        0.01328  -0.00001  -0.00021  -0.00037  -0.00058   0.01270
   D41        2.07549   0.00000  -0.00071  -0.00037  -0.00108   2.07441
   D42       -1.05814   0.00000  -0.00033   0.00004  -0.00029  -1.05843
   D43        1.06458   0.00000  -0.00024   0.00001  -0.00023   1.06436
   D44        3.08979   0.00000  -0.00025   0.00001  -0.00024   3.08955
   D45       -3.14121   0.00000  -0.00031   0.00008  -0.00023  -3.14144
   D46       -1.01849   0.00000  -0.00022   0.00005  -0.00017  -1.01866
   D47        1.00673   0.00000  -0.00023   0.00005  -0.00019   1.00654
   D48        1.05401   0.00000  -0.00036   0.00007  -0.00029   1.05372
   D49       -3.10645   0.00000  -0.00026   0.00004  -0.00023  -3.10667
   D50       -1.08124   0.00000  -0.00028   0.00004  -0.00024  -1.08148
   D51        1.17861   0.00000  -0.00165  -0.00030  -0.00195   1.17667
   D52       -1.92275   0.00000  -0.00189  -0.00036  -0.00226  -1.92500
   D53       -0.94524   0.00001  -0.00169  -0.00028  -0.00197  -0.94721
   D54        2.23659   0.00001  -0.00193  -0.00035  -0.00228   2.23431
   D55       -2.97014   0.00000  -0.00167  -0.00024  -0.00191  -2.97205
   D56        0.21169   0.00000  -0.00191  -0.00031  -0.00222   0.20946
   D57       -3.10626  -0.00001  -0.00021  -0.00045  -0.00066  -3.10692
   D58        0.01967  -0.00002   0.00024  -0.00095  -0.00072   0.01896
   D59        0.00070   0.00000  -0.00001  -0.00039  -0.00040   0.00030
   D60        3.12664  -0.00002   0.00044  -0.00089  -0.00045   3.12618
   D61        3.10941  -0.00001  -0.00019   0.00027   0.00008   3.10950
   D62       -0.03527   0.00000  -0.00004   0.00006   0.00002  -0.03525
   D63       -0.00115  -0.00001  -0.00038   0.00022  -0.00016  -0.00131
   D64        3.13736   0.00000  -0.00023   0.00000  -0.00023   3.13712
   D65       -0.00001   0.00002   0.00039   0.00043   0.00082   0.00081
   D66        3.07099  -0.00001  -0.00138   0.00068  -0.00070   3.07028
   D67       -3.12703   0.00003  -0.00003   0.00090   0.00087  -3.12616
   D68       -0.05603   0.00001  -0.00180   0.00115  -0.00065  -0.05669
   D69        0.00120   0.00002   0.00065   0.00005   0.00069   0.00189
   D70       -3.12960   0.00000  -0.00020  -0.00032  -0.00052  -3.13012
   D71       -3.13729   0.00002   0.00050   0.00026   0.00076  -3.13653
   D72        0.01510  -0.00001  -0.00035  -0.00010  -0.00045   0.01465
   D73       -0.00072  -0.00002  -0.00063  -0.00029  -0.00091  -0.00163
   D74       -3.06705   0.00000   0.00127  -0.00059   0.00067  -3.06638
   D75        3.12976   0.00000   0.00024   0.00009   0.00033   3.13009
   D76        0.06342   0.00002   0.00213  -0.00021   0.00192   0.06534
   D77       -0.11840   0.00001  -0.00013  -0.00092  -0.00105  -0.11945
   D78       -2.30608  -0.00001  -0.00110  -0.00051  -0.00161  -2.30769
   D79        1.85858   0.00002  -0.00078  -0.00049  -0.00126   1.85732
   D80        2.93598  -0.00002  -0.00231  -0.00059  -0.00291   2.93307
   D81        0.74831  -0.00003  -0.00328  -0.00019  -0.00347   0.74484
   D82       -1.37022  -0.00001  -0.00296  -0.00016  -0.00312  -1.37334
   D83       -1.06611   0.00000  -0.00004   0.00004   0.00000  -1.06611
   D84        3.08865   0.00000   0.00000   0.00002   0.00002   3.08867
   D85        1.06095   0.00000   0.00001  -0.00001   0.00001   1.06095
   D86        1.06081   0.00000  -0.00007   0.00006  -0.00001   1.06080
   D87       -1.06762   0.00000  -0.00003   0.00003   0.00001  -1.06761
   D88       -3.09532   0.00000  -0.00001   0.00001  -0.00001  -3.09533
   D89        3.14032   0.00000  -0.00005   0.00008   0.00003   3.14035
   D90        1.01189   0.00000  -0.00001   0.00006   0.00005   1.01194
   D91       -1.01581   0.00000   0.00001   0.00003   0.00004  -1.01577
   D92        0.07485  -0.00001  -0.00105   0.00075  -0.00031   0.07455
   D93       -3.06835  -0.00002  -0.00063   0.00021  -0.00043  -3.06878
   D94        2.20456   0.00000  -0.00109   0.00082  -0.00027   2.20429
   D95       -0.93864  -0.00001  -0.00067   0.00028  -0.00039  -0.93904
   D96       -2.05315   0.00000  -0.00109   0.00077  -0.00032  -2.05347
   D97        1.08683  -0.00002  -0.00067   0.00023  -0.00044   1.08639
   D98        3.14138   0.00000   0.00009   0.00017   0.00026  -3.14155
   D99        0.01370   0.00001   0.00043  -0.00008   0.00035   0.01405
   D100       0.00117   0.00001  -0.00027   0.00063   0.00036   0.00154
   D101      -3.12650   0.00002   0.00007   0.00039   0.00045  -3.12605
   D102      -3.14132  -0.00001  -0.00029  -0.00003  -0.00032   3.14155
   D103       0.00003   0.00000  -0.00027   0.00006  -0.00021  -0.00018
   D104      -0.00097  -0.00002   0.00003  -0.00044  -0.00041  -0.00138
   D105       3.14038  -0.00001   0.00006  -0.00036  -0.00030   3.14008
   D106      -0.00097   0.00000   0.00041  -0.00060  -0.00019  -0.00116
   D107       3.11915   0.00000  -0.00021  -0.00107  -0.00127   3.11788
   D108       3.12766  -0.00001   0.00010  -0.00037  -0.00027   3.12739
   D109      -0.03540  -0.00001  -0.00052  -0.00084  -0.00136  -0.03676
   D110       0.00040   0.00002   0.00023   0.00008   0.00031   0.00071
   D111      -3.13984   0.00000   0.00016   0.00003   0.00019  -3.13965
   D112      -3.14095   0.00001   0.00020   0.00000   0.00020  -3.14075
   D113       0.00199  -0.00001   0.00013  -0.00005   0.00008   0.00207
   D114       0.00033  -0.00001  -0.00039   0.00031  -0.00008   0.00026
   D115      -3.11648  -0.00001   0.00034   0.00085   0.00119  -3.11529
   D116       3.14054   0.00000  -0.00031   0.00037   0.00005   3.14059
   D117       0.02373   0.00001   0.00041   0.00090   0.00131   0.02505
   D118      -1.15688   0.00000  -0.00013  -0.00264  -0.00277  -1.15965
   D119       1.04988   0.00001   0.00083  -0.00279  -0.00196   1.04792
   D120       3.13761  -0.00003   0.00073  -0.00276  -0.00202   3.13559
   D121       1.95695  -0.00001  -0.00094  -0.00324  -0.00418   1.95277
   D122      -2.11948   0.00000   0.00002  -0.00339  -0.00338  -2.12285
   D123      -0.03175  -0.00003  -0.00008  -0.00336  -0.00343  -0.03519
   D124      -0.50545   0.00001   0.00409   0.00396   0.00805  -0.49740
   D125       2.46459   0.00000   0.00532   0.00269   0.00801   2.47260
   D126      -2.58515   0.00000   0.00381   0.00361   0.00742  -2.57773
   D127       0.38490  -0.00001   0.00504   0.00234   0.00738   0.39228
   D128       1.55839   0.00003   0.00413   0.00376   0.00789   1.56628
   D129      -1.75476   0.00002   0.00536   0.00249   0.00785  -1.74690
         Item               Value     Threshold  Converged?
 Maximum Force            0.000217     0.000450     YES
 RMS     Force            0.000024     0.000300     YES
 Maximum Displacement     0.019947     0.001800     NO 
 RMS     Displacement     0.004337     0.001200     NO 
 Predicted change in Energy=-1.002914D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384250   -2.648132    3.075852
      2          6           0       -3.309131   -2.981174    1.560672
      3          6           0       -2.047875   -2.475166    0.919970
      4          6           0       -1.807780   -1.438456    0.032881
      5          7           0       -0.777591   -2.996848    1.209327
      6          6           0        0.170887   -2.295273    0.526345
      7          7           0       -0.422079   -1.327945   -0.204062
      8          6           0       -2.046003    4.208473    2.700645
      9          6           0       -2.268557    4.431212    1.180718
     10          6           0       -1.323179    3.626688    0.327707
     11          6           0       -1.203315    2.261882    0.118350
     12          7           0       -0.288317    4.193194   -0.429262
     13          6           0        0.414422    3.207097   -1.057760
     14          7           0       -0.119658    2.007312   -0.745922
     15          6           0        5.226630    0.279561    2.435481
     16          6           0        5.697011   -0.002755    0.992549
     17          6           0        4.558197   -0.072347    0.011099
     18          6           0        3.198173    0.144711    0.157752
     19          7           0        4.720942   -0.400825   -1.344681
     20          6           0        3.507967   -0.379929   -1.969728
     21          7           0        2.549639   -0.049606   -1.080487
     22         30           0        0.526706    0.141125   -1.254747
     23          1           0       -4.329383   -3.015000    3.489486
     24          1           0       -3.335804   -1.566615    3.247976
     25          1           0       -2.572042   -3.122634    3.641400
     26          1           0       -4.163733   -2.531981    1.043441
     27          1           0       -3.394842   -4.066959    1.416730
     28          1           0       -2.529311   -0.796645   -0.447147
     29          1           0       -0.596622   -3.779110    1.829510
     30          1           0        1.228945   -2.497938    0.572988
     31          1           0       -2.201621    3.158355    2.975423
     32          1           0       -2.756575    4.814309    3.272838
     33          1           0       -1.033086    4.497699    3.004404
     34          1           0       -3.300890    4.165066    0.923229
     35          1           0       -2.158229    5.498092    0.946506
     36          1           0       -1.804065    1.470573    0.535037
     37          1           0       -0.096468    5.187258   -0.498687
     38          1           0        1.267626    3.383185   -1.693148
     39          1           0        4.709464    1.244232    2.508671
     40          1           0        4.557830   -0.508820    2.802271
     41          1           0        6.090645    0.318595    3.106039
     42          1           0        6.256635   -0.948968    0.968229
     43          1           0        6.400631    0.781533    0.677778
     44          1           0        2.663555    0.431985    1.048436
     45          1           0        5.606153   -0.619933   -1.790193
     46          1           0        3.361910   -0.598751   -3.015512
     47          8           0       -0.066366   -0.205176   -3.223402
     48          1           0       -0.303457   -1.092898   -3.557487
     49          1           0       -0.275133    0.484408   -3.883716
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553169   0.000000
     3  C    2.542370   1.502434   0.000000
     4  C    3.634316   2.639730   1.385403   0.000000
     5  N    3.224933   2.555852   1.403389   2.207691   0.000000
     6  C    4.389020   3.694700   2.260576   2.211959   1.363188
     7  N    4.612503   3.765968   2.285339   1.410149   2.215692
     8  C    6.996050   7.388237   6.916779   6.249921   7.466562
     9  C    7.413057   7.494706   6.914821   5.998571   7.576271
    10  C    7.153578   7.009140   6.173214   5.096807   6.704189
    11  C    6.132825   5.831328   4.878063   3.750358   5.387552
    12  N    8.287000   8.034719   7.027339   5.851310   7.390607
    13  C    8.111743   7.682169   6.500956   5.263919   6.711894
    14  N    6.851035   6.354376   5.156144   3.915304   5.412716
    15  C    9.117496   9.179155   7.924879   7.629351   6.949028
    16  C    9.685426   9.502858   8.130272   7.700914   7.136669
    17  C    8.894372   8.529789   7.088002   6.510944   6.201539
    18  C    7.722926   7.354205   5.913184   5.251817   5.175123
    19  N    9.501876   8.920837   7.432928   6.752671   6.595162
    20  C    8.837720   8.105740   6.603616   5.778243   5.943119
    21  N    7.696658   7.063639   5.569767   4.706973   4.999994
    22  Zn   6.467582   5.691131   4.266478   3.098852   4.197585
    23  H    1.094970   2.182288   3.478378   4.559834   4.220744
    24  H    1.096199   2.201973   2.811377   3.562039   3.570170
    25  H    1.097579   2.211954   2.846075   4.054869   3.025038
    26  H    2.179858   1.095284   2.120219   2.787032   3.421926
    27  H    2.183087   1.098633   2.143571   3.367912   2.835164
    28  H    4.070682   3.067836   2.217706   1.078404   3.263943
    29  H    3.256279   2.840190   2.152595   3.189583   1.014549
    30  H    5.250567   4.669385   3.295217   3.261275   2.163336
    31  H    5.926550   6.397024   5.998757   5.472142   6.559991
    32  H    7.491382   8.000399   7.692508   7.105955   8.317970
    33  H    7.523030   7.949735   7.348163   6.683415   7.710760
    34  H    7.145657   7.174618   6.757421   5.866989   7.598810
    35  H    8.508714   8.579028   7.974066   7.005228   8.610415
    36  H    5.090821   4.809906   3.971961   2.952054   4.633160
    37  H    9.218469   9.015843   8.033263   6.863762   8.388136
    38  H    8.986663   8.487585   7.220887   5.973736   7.301513
    39  H    8.998911   9.113211   7.875247   7.469994   7.055694
    40  H    8.229712   8.339255   7.144572   7.003909   6.098727
    41  H    9.928546  10.081290   8.878034   8.655440   7.858902
    42  H   10.013786   9.797180   8.443725   8.133220   7.330231
    43  H   10.642240  10.450691   9.057704   8.527735   8.129304
    44  H    7.083325   6.898189   5.537653   4.952044   4.860480
    45  H   10.422061   9.812545   8.328927   7.678541   7.443053
    46  H    9.317476   8.433278   6.948001   6.059991   6.382445
    47  O    7.527084   6.411633   5.123159   3.893183   5.286620
    48  H    7.477381   6.228580   5.000128   3.908086   5.154837
    49  H    8.241056   7.131392   5.914143   4.624515   6.189563
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349380   0.000000
     8  C    7.207002   6.459595   0.000000
     9  C    7.185033   6.204433   1.552198   0.000000
    10  C    6.110753   5.063906   2.547897   1.506197   0.000000
    11  C    4.777295   3.687972   3.341794   2.639955   1.385963
    12  N    6.574516   5.527349   3.589709   2.563209   1.401738
    13  C    5.731036   4.689898   4.602396   3.702380   2.261599
    14  N    4.496145   3.392493   4.520479   3.768952   2.285502
    15  C    5.986244   6.438880   8.270299   8.659589   7.651533
    16  C    6.000919   6.374266   8.978101   9.118429   7.930821
    17  C    4.945237   5.140620   8.317123   8.261636   6.955119
    18  C    3.905617   3.925029   7.105058   7.021802   5.709262
    19  N    5.271876   5.348947   9.132460   8.864498   7.453129
    20  C    4.586396   4.411528   8.585593   8.151112   6.683649
    21  N    3.644639   3.351624   7.317658   6.957428   5.522397
    22  Zn   3.038903   2.040171   6.229549   5.670083   4.251515
    23  H    5.436049   5.635199   7.616735   8.063714   7.946453
    24  H    4.498344   4.523640   5.942625   6.433234   6.288801
    25  H    4.232227   4.757186   7.409916   7.950324   7.621913
    26  H    4.371767   4.123826   7.257054   7.217798   6.819841
    27  H    4.079960   4.355052   8.482368   8.575729   8.041763
    28  H    3.237999   2.186732   5.932401   5.481645   4.649842
    29  H    2.118745   3.189685   8.164622   8.403909   7.591385
    30  H    1.078302   2.167618   7.760680   7.785563   6.639619
    31  H    6.431861   5.779514   1.096570   2.201274   2.828673
    32  H    8.164521   7.434110   1.095151   2.182175   3.484087
    33  H    7.330402   6.678751   1.096322   2.203778   2.829756
    34  H    7.344844   6.303294   2.176197   1.096743   2.134441
    35  H    8.144805   7.136723   2.180073   1.097844   2.140648
    36  H    4.252306   3.207468   3.499213   3.065623   2.218799
    37  H    7.557144   6.529984   3.872264   2.847802   2.150145
    38  H    6.194665   5.221803   5.564769   4.675688   3.294756
    39  H    6.087396   6.348838   7.379695   7.785440   6.842914
    40  H    5.255143   5.874394   8.116267   8.580962   7.603430
    41  H    6.966395   7.488887   9.027764   9.512977   8.580640
    42  H    6.248531   6.791400   9.926442  10.083174   8.876963
    43  H    6.949776   7.195618   9.337105   9.419551   8.238610
    44  H    3.731476   3.766596   6.258722   6.351146   5.159421
    45  H    6.141273   6.273491  10.101318   9.815877   8.398508
    46  H    5.060195   4.770173   9.221137   8.637769   7.140133
    47  O    4.299464   3.240919   7.648110   6.763285   5.373373
    48  H    4.283502   3.363745   8.384821   7.538435   6.197504
    49  H    5.232036   4.104397   7.769070   6.723058   5.358023
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.206143   0.000000
    13  C    2.212180   1.364272   0.000000
    14  N    1.409285   2.215130   1.349803   0.000000
    15  C    7.116382   7.344244   6.628013   6.456721   0.000000
    16  C    7.314869   7.446589   6.512500   6.395020   1.543701
    17  C    6.217327   6.471280   5.391483   5.174977   2.539344
    18  C    4.884370   5.374981   4.313346   3.910744   3.053010
    19  N    6.657874   6.858256   5.625437   5.439581   3.874051
    20  C    5.790977   6.139892   4.823740   4.511794   4.774369
    21  N    4.567806   5.145818   3.894327   3.386443   4.431327
    22  Zn   3.062022   4.214849   3.074345   2.039447   5.977143
    23  H    6.998738   9.145756   9.049619   7.802825  10.162797
    24  H    5.385114   7.482289   7.442572   6.250421   8.796806
    25  H    6.578625   8.677962   8.430098   7.181860   8.593512
    26  H    5.709728   7.900360   7.636201   6.337314   9.900579
    27  H    6.822229   9.016003   8.575866   7.231919   9.708752
    28  H    3.381219   5.469997   5.006832   3.709160   8.344003
    29  H    6.307910   8.291847   7.626639   6.351616   7.123923
    30  H    5.364557   6.933819   5.989175   4.884213   5.211993
    31  H    3.156445   4.040235   4.807558   4.416772   7.984855
    32  H    4.344916   4.492619   5.602895   5.566237   9.219364
    33  H    3.654745   3.526679   4.501345   4.593617   7.569703
    34  H    2.944446   3.302365   4.318051   4.190728   9.492242
    35  H    3.474300   2.663093   3.985508   4.382423   9.164402
    36  H    1.077357   3.261906   3.236387   2.183156   7.379761
    37  H    3.188051   1.014785   2.120049   3.189626   7.812183
    38  H    3.262575   2.162055   1.078278   2.171364   6.507824
    39  H    6.458344   6.504279   5.917741   5.873251   1.097000
    40  H    6.933327   7.485779   6.773161   6.387447   1.096983
    41  H    8.118159   8.258452   7.609216   7.500482   1.094391
    42  H    8.165949   8.439859   7.450434   7.234295   2.173251
    43  H    7.766878   7.589927   6.688061   6.785545   2.172504
    44  H    4.377930   5.004382   4.146795   3.667104   2.918301
    45  H    7.636508   7.730660   6.491278   6.385752   4.336986
    46  H    6.232623   6.555577   5.196630   4.905499   5.827687
    47  O    4.306545   5.215567   4.069984   3.322025   7.763616
    48  H    5.057279   6.142377   5.025330   4.189270   8.269291
    49  H    4.476323   5.068385   3.984288   3.491298   8.381146
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.504986   0.000000
    18  C    2.638715   1.385022   0.000000
    19  N    2.563945   1.404466   2.207655   0.000000
    20  C    3.702601   2.263022   2.213005   1.364708   0.000000
    21  N    3.769034   2.286128   1.411238   2.215335   1.348427
    22  Zn   5.639423   4.230941   3.021905   4.230061   3.109761
    23  H   10.762754   9.987365   8.817501  10.588270   9.908111
    24  H    9.440569   8.661724   7.427717   9.346803   8.687339
    25  H    9.226445   8.562922   7.490442   9.244288   8.716289
    26  H   10.180071   9.120724   7.883324   9.443644   8.518539
    27  H    9.967922   9.010191   7.924079   9.323727   8.527078
    28  H    8.389002   7.139144   5.835763   7.316311   6.240243
    29  H    7.387230   6.604458   5.708906   7.054416   6.544944
    30  H    5.134743   4.157299   3.321728   4.502154   4.018123
    31  H    8.735719   8.057282   6.795521   8.902412   8.341065
    32  H    9.993345   9.382123   8.183394  10.219216   9.680346
    33  H    8.342413   7.817138   6.704886   8.718883   8.315913
    34  H    9.916539   8.975127   7.680302   9.504765   8.682553
    35  H    9.589903   8.775828   7.613926   9.347179   8.669564
    36  H    7.658077   6.567609   5.188703   7.043521   6.157588
    37  H    7.919874   7.041962   6.059114   7.426292   6.793341
    38  H    6.188458   5.066855   4.200067   5.134740   4.388241
    39  H    2.197465   2.827389   3.003292   4.189829   4.912999
    40  H    2.197482   2.825092   3.044544   4.151563   4.887821
    41  H    2.173719   3.475613   4.133887   4.711959   5.737732
    42  H    1.099586   2.137582   3.347715   2.829906   4.063321
    43  H    1.099668   2.137320   3.306313   2.882649   4.089718
    44  H    3.064959   2.218127   1.077803   3.263958   3.237522
    45  H    2.851809   2.154696   3.190225   1.014933   2.119486
    46  H    4.676800   3.296753   3.263304   2.162827   1.078369
    47  O    7.143649   5.645017   4.712944   5.146473   3.791845
    48  H    7.608998   6.116536   5.253198   5.533539   4.190018
    49  H    7.725399   6.232226   5.339730   5.673720   4.326924
                   21         22         23         24         25
    21  N    0.000000
    22  Zn   2.039364   0.000000
    23  H    8.774916   7.486685   0.000000
    24  H    7.461592   6.173319   1.772948   0.000000
    25  H    7.613891   6.650309   1.767176   1.777445   0.000000
    26  H    7.466098   5.867485   2.498776   2.545069   3.103505
    27  H    7.596846   6.342183   2.505254   3.099785   2.553018
    28  H    5.172516   3.297100   4.863993   3.859691   4.704069
    29  H    5.681218   5.112998   4.156066   3.796090   2.759744
    30  H    3.236131   3.286093   6.298279   5.372137   4.924722
    31  H    7.022527   5.868712   6.549958   4.866826   6.327050
    32  H    8.412194   7.288183   7.988663   6.407208   7.947638
    33  H    7.085212   6.289122   8.218365   6.491359   7.800232
    34  H    7.483784   5.965415   7.693947   6.185292   7.812186
    35  H    7.553124   6.383689   9.146223   7.522867   9.041605
    36  H    4.886266   3.225407   5.935180   4.350951   5.597931
    37  H    5.896195   5.140373  10.054855   8.375295   9.608490
    38  H    3.715234   3.354417   9.956052   8.372980   9.248034
    39  H    4.384166   5.733727  10.040109   8.554166   8.565799
    40  H    4.395397   5.756022   9.259361   7.976656   7.640107
    41  H    5.495570   7.071447  10.947002   9.614161   9.336531
    42  H    4.329886   6.241956  11.076507   9.878949   9.477141
    43  H    4.314212   6.216734  11.724016  10.340110  10.224208
    44  H    2.185685   3.155214   8.169554   6.695124   6.838878
    45  H    3.189237   5.163981  11.503314  10.307180  10.131564
    46  H    2.169255   3.418493  10.359017   9.221031   9.268023
    47  O    3.385228   2.085008   8.433936   7.377091   7.868638
    48  H    3.919712   2.741276   8.340406   7.465512   7.816027
    49  H    4.015296   2.769885   9.113007   8.027168   8.655282
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.756899   0.000000
    28  H    2.811508   3.862400   0.000000
    29  H    3.859730   2.843111   4.220610   0.000000
    30  H    5.413267   4.955111   4.249654   2.559871   0.000000
    31  H    6.321580   7.487220   5.240553   7.212320   7.038049
    32  H    7.805017   9.095572   6.735929   8.977496   8.754571
    33  H    7.941205   9.025074   6.494765   8.371167   7.743869
    34  H    6.753473   8.247339   5.204982   8.440637   8.064595
    35  H    8.277290   9.656113   6.457839   9.449063   8.691891
    36  H    4.674072   5.828569   2.575062   5.540104   4.994964
    37  H    8.860443  10.009426   6.459758   9.277198   7.871940
    38  H    8.483972   9.322800   5.782753   8.196524   6.302736
    39  H    9.753989   9.750941   8.080959   7.338240   5.464863
    40  H    9.124272   8.821852   7.801867   6.181378   4.473005
    41  H   10.841234  10.585901   9.390023   7.946084   6.163225
    42  H   10.540193  10.152538   8.900525   7.464492   5.275718
    43  H   11.077855  10.954689   9.137832   8.431341   6.124725
    44  H    7.442915   7.555151   5.541855   5.382579   3.296757
    45  H   10.350657  10.157965   8.247471   7.845832   5.317094
    46  H    8.766287   8.793573   6.429786   7.018469   4.586261
    47  O    6.356759   6.893688   3.758128   6.211770   4.620299
    48  H    6.175859   6.568450   3.836197   6.026725   4.624199
    49  H    6.963956   7.651291   4.304930   7.135958   5.569457
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.771613   0.000000
    33  H    1.777683   1.772770   0.000000
    34  H    2.536407   2.497691   3.095944   0.000000
    35  H    3.097218   2.497479   2.549839   1.755897   0.000000
    36  H    2.993684   4.425314   3.981919   3.106682   4.063945
    37  H    4.540655   4.630298   3.691123   3.651717   2.536939
    38  H    5.820805   6.550063   5.348122   5.322415   4.814259
    39  H    7.186432   8.310904   6.618736   8.672408   8.228055
    40  H    7.692096   9.058568   7.507625   9.334639   9.199582
    41  H    8.766012   9.925349   8.259708  10.380796   9.976707
    42  H    9.614626  10.943699   9.324818  10.839818  10.600707
    43  H    9.215595  10.336926   8.630367  10.277551   9.776105
    44  H    5.900535   7.316457   5.832752   7.037484   6.994672
    45  H    9.896863  11.184833   9.657009  10.468729  10.256968
    46  H    8.997779  10.309240   9.029351   9.088484   9.129130
    47  O    7.368723   8.639073   7.863660   6.837815   7.368262
    48  H    8.022163   9.357683   8.651332   7.530446   8.195565
    49  H    7.609805   8.724785   8.007946   6.768247   7.212082
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.218793   0.000000
    38  H    4.249491   2.557766   0.000000
    39  H    6.809737   6.905696   5.837521   0.000000
    40  H    7.037901   8.062513   6.795729   1.783924   0.000000
    41  H    8.382335   8.659000   7.462266   1.766724   1.768166
    42  H    8.427142   8.953604   7.123250   3.094645   2.538381
    43  H    8.234815   7.937681   6.223956   2.535017   3.094252
    44  H    4.615395   5.711737   4.263154   2.641548   2.747604
    45  H    8.042900   8.240834   5.903998   4.770681   4.711905
    46  H    6.601196   7.195324   4.689402   5.977382   5.940110
    47  O    4.466944   6.041798   4.122808   7.600394   7.601586
    48  H    5.056872   6.988523   5.096997   8.209131   8.026193
    49  H    4.778653   5.797167   3.947354   8.141631   8.309419
                   41         42         43         44         45
    41  H    0.000000
    42  H    2.490883   0.000000
    43  H    2.491356   1.760605   0.000000
    44  H    3.998941   3.850154   3.771645   0.000000
    45  H    5.008858   2.853119   2.947233   4.221756   0.000000
    46  H    6.764681   4.936829   4.977891   4.250387   2.557046
    47  O    8.845617   7.622555   7.616748   5.109505   5.865457
    48  H    9.342346   7.971050   8.148359   5.687086   6.186317
    49  H    9.455543   8.261957   8.090818   5.741494   6.339711
                   46         47         48         49
    46  H    0.000000
    47  O    3.457050   0.000000
    48  H    3.738025   0.977689   0.000000
    49  H    3.892954   0.977305   1.610938   0.000000
 Stoichiometry    C15H26N6OZn(2+)
 Framework group  C1[X(C15H26N6OZn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.395774   -3.190891    1.826829
      2          6           0       -3.973579   -3.394417    0.346065
      3          6           0       -2.610063   -2.835992    0.052306
      4          6           0       -2.195535   -1.727884   -0.668529
      5          7           0       -1.428344   -3.380331    0.578362
      6          6           0       -0.363639   -2.623454    0.188720
      7          7           0       -0.794533   -1.597732   -0.574857
      8          6           0       -3.139251    3.672830    2.332005
      9          6           0       -3.016561    4.023496    0.824922
     10          6           0       -1.887505    3.294084    0.145349
     11          6           0       -1.697221    1.951909   -0.143186
     12          7           0       -0.719346    3.922642   -0.307628
     13          6           0        0.126117    2.993300   -0.839377
     14          7           0       -0.441508    1.771427   -0.756941
     15          6           0        4.079013   -0.219657    3.401151
     16          6           0        4.868842   -0.378767    2.084387
     17          6           0        3.983024   -0.364967    0.867785
     18          6           0        2.621157   -0.161082    0.719343
     19          7           0        4.454422   -0.577447   -0.438032
     20          6           0        3.414045   -0.503667   -1.318145
     21          7           0        2.273290   -0.249821   -0.645467
     22         30           0        0.338887   -0.044977   -1.257946
     23          1           0       -5.402738   -3.591452    1.983461
     24          1           0       -4.408281   -2.127837    2.094062
     25          1           0       -3.723540   -3.711600    2.520833
     26          1           0       -4.697541   -2.903018   -0.312761
     27          1           0       -4.003655   -4.464110    0.097371
     28          1           0       -2.802009   -1.047711   -1.245165
     29          1           0       -1.377324   -4.212309    1.156740
     30          1           0        0.660154   -2.829363    0.457394
     31          1           0       -3.332782    2.603218    2.476715
     32          1           0       -3.972308    4.228045    2.775972
     33          1           0       -2.227009    3.935272    2.880515
     34          1           0       -3.958618    3.780134    0.318810
     35          1           0       -2.876632    5.106376    0.710680
     36          1           0       -2.361329    1.128166    0.059559
     37          1           0       -0.535890    4.919009   -0.249464
     38          1           0        1.097362    3.222549   -1.247801
     39          1           0        3.540268    0.735361    3.434374
     40          1           0        3.359857   -1.036255    3.540272
     41          1           0        4.768094   -0.237569    4.251174
     42          1           0        5.437531   -1.319532    2.109747
     43          1           0        5.610225    0.429348    2.003310
     44          1           0        1.893556    0.049740    1.486031
     45          1           0        5.421489   -0.758056   -0.687533
     46          1           0        3.512492   -0.633133   -2.384178
     47          8           0        0.213128   -0.223297   -3.331505
     48          1           0        0.074818   -1.079532   -3.782734
     49          1           0        0.145890    0.519735   -3.962778
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1953045      0.1535111      0.1177213
 Standard basis: LANL2DZ (5D, 7F)
 There are   270 symmetry adapted cartesian basis functions of A   symmetry.
 There are   268 symmetry adapted basis functions of A   symmetry.
   268 basis functions,   693 primitive gaussians,   270 cartesian basis functions
    88 alpha electrons       88 beta electrons
       nuclear repulsion energy      2013.7670089113 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12811 LenP2D=   49813.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   268 RedAO= T EigKep=  1.61D-03  NBF=   268
 NBsUse=   268 1.00D-06 EigRej= -1.00D+00 NBFU=   268
 Initial guess from the checkpoint file:  "crystal_high_re_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000340   -0.000003    0.000279 Ang=   0.05 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1056.09083159     A.U. after    8 cycles
            NFock=  8  Conv=0.56D-08     -V/T= 1.9603
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12811 LenP2D=   49813.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000019375   -0.000021587   -0.000014670
      3        6          -0.000074302    0.000076364   -0.000055378
      4        6          -0.000005166   -0.000071224    0.000016973
      5        7           0.000061125    0.000013512    0.000006992
      6        6           0.000020713   -0.000036041    0.000045746
      7        7          -0.000013685    0.000042376   -0.000028421
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000010608   -0.000003477   -0.000029786
     10        6          -0.000040868   -0.000041535    0.000081047
     11        6          -0.000025322    0.000061049   -0.000110879
     12        7           0.000066669   -0.000069219   -0.000021188
     13        6           0.000033041    0.000098191   -0.000040767
     14        7          -0.000001873   -0.000065158    0.000068954
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000002279    0.000000745    0.000010911
     17        6          -0.000021814    0.000025927    0.000036027
     18        6           0.000023583   -0.000053591    0.000005206
     19        7          -0.000020198    0.000015779   -0.000030456
     20        6           0.000036884   -0.000047170    0.000004972
     21        7          -0.000023869    0.000066162   -0.000002338
     22       30          -0.000066009   -0.000008677   -0.000058314
     23        1          -0.000005877   -0.000001187   -0.000000573
     24        1          -0.000002666   -0.000008359   -0.000005066
     25        1           0.000003073   -0.000000042   -0.000002634
     26        1          -0.000006763   -0.000012419    0.000005322
     27        1           0.000006588   -0.000003204   -0.000001099
     28        1           0.000007809    0.000027509    0.000018299
     29        1          -0.000003910    0.000005637    0.000006536
     30        1           0.000005622   -0.000002738   -0.000020692
     31        1           0.000000351    0.000010297   -0.000006364
     32        1          -0.000003361    0.000005185    0.000005007
     33        1           0.000001801    0.000004554   -0.000000635
     34        1          -0.000000036    0.000001999    0.000008598
     35        1          -0.000006134   -0.000001638   -0.000002772
     36        1           0.000004396   -0.000002111    0.000036905
     37        1          -0.000002994   -0.000002798    0.000001255
     38        1           0.000004737   -0.000018853   -0.000013414
     39        1          -0.000000280   -0.000003011    0.000001400
     40        1          -0.000000341    0.000000222    0.000004049
     41        1           0.000001553   -0.000001362    0.000003562
     42        1          -0.000003317   -0.000005749   -0.000000381
     43        1           0.000003853   -0.000003150   -0.000006175
     44        1           0.000000545    0.000013621    0.000002957
     45        1           0.000002035    0.000000537    0.000003157
     46        1          -0.000003068    0.000004841   -0.000003232
     47        8           0.000046331   -0.000019333    0.000111920
     48        1          -0.000021456    0.000011105   -0.000039024
     49        1           0.000000332    0.000016347    0.000002385
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000111920 RMS     0.000030469

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000079599 RMS     0.000015907
 Search for a local minimum.
 Step number  25 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   19   20   21   22   23
                                                     24   25
 DE= -1.97D-06 DEPred=-1.00D-06 R= 1.97D+00
 TightC=F SS=  1.41D+00  RLast= 2.29D-02 DXNew= 3.0333D+00 6.8648D-02
 Trust test= 1.97D+00 RLast= 2.29D-02 DXMaxT set to 1.80D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  0
     Eigenvalues ---    0.00041   0.00157   0.00216   0.00230   0.00232
     Eigenvalues ---    0.00233   0.00445   0.00662   0.00953   0.01015
     Eigenvalues ---    0.01380   0.01445   0.01468   0.01610   0.01839
     Eigenvalues ---    0.01856   0.01864   0.01928   0.01974   0.01995
     Eigenvalues ---    0.02052   0.02120   0.02235   0.02272   0.02379
     Eigenvalues ---    0.02853   0.03076   0.03674   0.04031   0.04038
     Eigenvalues ---    0.04164   0.04308   0.04500   0.04742   0.05284
     Eigenvalues ---    0.05308   0.05310   0.05349   0.05364   0.05373
     Eigenvalues ---    0.05550   0.05558   0.05572   0.06108   0.06417
     Eigenvalues ---    0.07477   0.09064   0.09408   0.09447   0.09458
     Eigenvalues ---    0.09529   0.11477   0.11627   0.12603   0.12882
     Eigenvalues ---    0.12896   0.12995   0.14612   0.15963   0.15988
     Eigenvalues ---    0.15992   0.15998   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16001   0.16002   0.16005
     Eigenvalues ---    0.16008   0.16012   0.16026   0.16030   0.16057
     Eigenvalues ---    0.16124   0.16411   0.17376   0.20274   0.21825
     Eigenvalues ---    0.22421   0.22736   0.22781   0.23143   0.23439
     Eigenvalues ---    0.23563   0.24361   0.24632   0.24746   0.25089
     Eigenvalues ---    0.25901   0.27388   0.27454   0.28020   0.31832
     Eigenvalues ---    0.31950   0.32253   0.33710   0.33721   0.33764
     Eigenvalues ---    0.33787   0.33842   0.33904   0.34021   0.34024
     Eigenvalues ---    0.34091   0.34104   0.34150   0.34208   0.34240
     Eigenvalues ---    0.34258   0.34404   0.35741   0.36099   0.36196
     Eigenvalues ---    0.36330   0.36346   0.36374   0.39243   0.39438
     Eigenvalues ---    0.40293   0.42743   0.42880   0.43065   0.45414
     Eigenvalues ---    0.45420   0.45519   0.45570   0.45577   0.46044
     Eigenvalues ---    0.48438   0.49503   0.49616   0.50367   0.53350
     Eigenvalues ---    0.54349   0.54951   0.554421000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    25   24   23   22   21
 RFO step:  Lambda=-1.87305427D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.34506   -0.10493   -0.31287   -0.02921    0.10195
 Iteration  1 RMS(Cart)=  0.00292586 RMS(Int)=  0.00000242
 Iteration  2 RMS(Cart)=  0.00000378 RMS(Int)=  0.00000087
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000087
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39531   0.00000   0.00000   0.00000   0.00000  -6.39531
    Y1       -5.00424  -0.00002   0.00000   0.00000   0.00000  -5.00424
    Z1        5.81252  -0.00002   0.00000   0.00000   0.00000   5.81252
    X8       -3.86639   0.00000   0.00000   0.00000   0.00000  -3.86639
    Y8        7.95286   0.00003   0.00000   0.00000   0.00000   7.95286
    Z8        5.10348  -0.00001   0.00000   0.00000   0.00000   5.10348
   X15        9.87690  -0.00001   0.00000   0.00000   0.00000   9.87690
   Y15        0.52829  -0.00001   0.00000   0.00000   0.00000   0.52829
   Z15        4.60239   0.00002   0.00000   0.00000   0.00000   4.60239
    R1        2.93506   0.00001   0.00004   0.00002   0.00006   2.93513
    R2        2.06919   0.00001   0.00001   0.00000   0.00001   2.06921
    R3        2.07152  -0.00001  -0.00001  -0.00001  -0.00002   2.07150
    R4        2.07412   0.00000   0.00000   0.00000  -0.00001   2.07411
    R5        2.83919   0.00000  -0.00001  -0.00002  -0.00003   2.83916
    R6        2.06979   0.00000  -0.00001   0.00000  -0.00001   2.06977
    R7        2.07612   0.00000   0.00001  -0.00001   0.00001   2.07612
    R8        2.61803  -0.00004  -0.00001  -0.00005  -0.00006   2.61797
    R9        2.65202   0.00006  -0.00002   0.00009   0.00007   2.65209
   R10        2.66480   0.00001   0.00000   0.00000   0.00000   2.66480
   R11        2.03789   0.00000   0.00000   0.00000   0.00000   2.03789
   R12        2.57605  -0.00003  -0.00001  -0.00006  -0.00007   2.57598
   R13        1.91722   0.00000   0.00000   0.00000   0.00000   1.91722
   R14        2.54996   0.00002   0.00005   0.00003   0.00008   2.55004
   R15        2.03770   0.00001   0.00000   0.00000   0.00001   2.03770
   R16        3.85536  -0.00003  -0.00020  -0.00004  -0.00024   3.85513
   R17        2.93323   0.00001   0.00003   0.00000   0.00004   2.93327
   R18        2.07222  -0.00001  -0.00002  -0.00001  -0.00002   2.07220
   R19        2.06954   0.00001   0.00000   0.00001   0.00001   2.06954
   R20        2.07175   0.00000   0.00002   0.00000   0.00001   2.07176
   R21        2.84630   0.00000  -0.00001  -0.00001  -0.00002   2.84628
   R22        2.07254   0.00000   0.00000   0.00000   0.00000   2.07254
   R23        2.07462   0.00000  -0.00001   0.00000  -0.00001   2.07462
   R24        2.61909  -0.00006  -0.00007  -0.00003  -0.00010   2.61899
   R25        2.64890   0.00006   0.00014   0.00005   0.00019   2.64909
   R26        2.66316  -0.00002  -0.00002  -0.00002  -0.00004   2.66312
   R27        2.03591   0.00001   0.00003   0.00001   0.00004   2.03595
   R28        2.57810  -0.00004  -0.00005  -0.00005  -0.00010   2.57800
   R29        1.91767   0.00000   0.00000  -0.00001   0.00000   1.91766
   R30        2.55076   0.00004   0.00003   0.00006   0.00009   2.55085
   R31        2.03765   0.00001   0.00001   0.00001   0.00002   2.03767
   R32        3.85400  -0.00006  -0.00051   0.00009  -0.00041   3.85358
   R33        2.91717  -0.00001  -0.00005  -0.00001  -0.00006   2.91711
   R34        2.07303   0.00000   0.00001  -0.00001   0.00000   2.07303
   R35        2.07300   0.00000   0.00001   0.00000   0.00000   2.07300
   R36        2.06810   0.00000   0.00000   0.00001   0.00001   2.06811
   R37        2.84401   0.00000   0.00000   0.00000   0.00000   2.84402
   R38        2.07792   0.00000   0.00001   0.00000   0.00001   2.07793
   R39        2.07807   0.00000   0.00001   0.00000   0.00001   2.07808
   R40        2.61731  -0.00001  -0.00001  -0.00002  -0.00003   2.61728
   R41        2.65406   0.00002  -0.00001   0.00004   0.00003   2.65409
   R42        2.66685   0.00002   0.00007   0.00000   0.00008   2.66693
   R43        2.03675   0.00001   0.00002   0.00000   0.00002   2.03677
   R44        2.57892  -0.00003  -0.00004  -0.00001  -0.00005   2.57887
   R45        1.91794   0.00000   0.00000   0.00000   0.00000   1.91795
   R46        2.54816   0.00002   0.00003   0.00001   0.00003   2.54819
   R47        2.03782   0.00000   0.00001   0.00000   0.00001   2.03783
   R48        3.85384   0.00000   0.00019  -0.00003   0.00017   3.85401
   R49        3.94009  -0.00008  -0.00153   0.00002  -0.00151   3.93858
   R50        1.84756   0.00001   0.00005   0.00000   0.00005   1.84761
   R51        1.84684   0.00001   0.00005  -0.00001   0.00004   1.84688
    A1        1.91604   0.00000   0.00001  -0.00001   0.00000   1.91604
    A2        1.94185   0.00000   0.00000  -0.00004  -0.00004   1.94180
    A3        1.95430   0.00000  -0.00004  -0.00001  -0.00005   1.95425
    A4        1.88535   0.00000  -0.00002   0.00001  -0.00001   1.88534
    A5        1.87470   0.00000   0.00000   0.00006   0.00006   1.87476
    A6        1.88906   0.00000   0.00006  -0.00001   0.00004   1.88910
    A7        1.96535  -0.00001  -0.00005  -0.00005  -0.00010   1.96525
    A8        1.91241  -0.00001   0.00000  -0.00001  -0.00001   1.91240
    A9        1.91342   0.00001  -0.00002   0.00004   0.00002   1.91344
   A10        1.89178   0.00001   0.00011   0.00008   0.00019   1.89197
   A11        1.92035  -0.00001   0.00000  -0.00007  -0.00007   1.92027
   A12        1.85727   0.00000  -0.00003   0.00001  -0.00002   1.85726
   A13        2.30577   0.00005   0.00009   0.00015   0.00024   2.30601
   A14        2.14925  -0.00005  -0.00007  -0.00016  -0.00023   2.14902
   A15        1.82691  -0.00001  -0.00001   0.00001   0.00000   1.82691
   A16        1.91403   0.00000   0.00002  -0.00003  -0.00001   1.91402
   A17        2.23245   0.00001   0.00006   0.00001   0.00008   2.23253
   A18        2.13653  -0.00001  -0.00007   0.00002  -0.00006   2.13648
   A19        1.91258   0.00001   0.00002   0.00001   0.00003   1.91262
   A20        2.18232  -0.00001   0.00001  -0.00004  -0.00003   2.18228
   A21        2.18828   0.00000  -0.00004   0.00004   0.00000   2.18828
   A22        1.91175  -0.00002  -0.00001  -0.00004  -0.00005   1.91170
   A23        2.17040   0.00002   0.00004   0.00005   0.00010   2.17050
   A24        2.20103   0.00000  -0.00003  -0.00002  -0.00005   2.20098
   A25        1.85948   0.00001  -0.00002   0.00005   0.00003   1.85950
   A26        2.21424   0.00003   0.00030   0.00038   0.00068   2.21492
   A27        2.20260  -0.00005  -0.00028  -0.00046  -0.00073   2.20186
   A28        1.94168   0.00000  -0.00006   0.00001  -0.00005   1.94163
   A29        1.91687   0.00000   0.00002   0.00000   0.00002   1.91689
   A30        1.94542   0.00000   0.00001  -0.00001   0.00000   1.94542
   A31        1.88259   0.00000   0.00000   0.00001   0.00001   1.88260
   A32        1.89055   0.00000   0.00002   0.00001   0.00003   1.89058
   A33        1.88469   0.00000   0.00000  -0.00002  -0.00002   1.88468
   A34        1.96917  -0.00002  -0.00005   0.00004  -0.00002   1.96915
   A35        1.90713   0.00000  -0.00004   0.00000  -0.00004   1.90709
   A36        1.91128   0.00001   0.00007  -0.00003   0.00004   1.91132
   A37        1.90521   0.00001   0.00004  -0.00001   0.00002   1.90524
   A38        1.91259   0.00001  -0.00001   0.00002   0.00001   1.91260
   A39        1.85494   0.00000   0.00000  -0.00001  -0.00001   1.85493
   A40        2.29939  -0.00001   0.00015  -0.00001   0.00014   2.29953
   A41        2.15717   0.00003  -0.00009   0.00006  -0.00003   2.15714
   A42        1.82612  -0.00002  -0.00006  -0.00004  -0.00010   1.82602
   A43        1.91455   0.00002   0.00007   0.00000   0.00007   1.91462
   A44        2.23525  -0.00002  -0.00009  -0.00006  -0.00015   2.23510
   A45        2.13328   0.00001   0.00000   0.00006   0.00006   2.13334
   A46        1.91447   0.00003   0.00000   0.00007   0.00008   1.91455
   A47        2.18024  -0.00002  -0.00003  -0.00004  -0.00007   2.18017
   A48        2.18847  -0.00001   0.00002  -0.00003  -0.00001   2.18847
   A49        1.90946  -0.00004   0.00001  -0.00009  -0.00008   1.90938
   A50        2.16640   0.00004   0.00012   0.00010   0.00021   2.16661
   A51        2.20728   0.00000  -0.00012  -0.00001  -0.00013   2.20715
   A52        1.86019   0.00002  -0.00003   0.00006   0.00003   1.86021
   A53        2.16760   0.00001   0.00005   0.00026   0.00032   2.16792
   A54        2.25275  -0.00003  -0.00009  -0.00028  -0.00037   2.25237
   A55        1.94640   0.00000   0.00000   0.00000   0.00000   1.94641
   A56        1.94644   0.00000   0.00004   0.00001   0.00005   1.94649
   A57        1.91631   0.00000   0.00001   0.00001   0.00002   1.91633
   A58        1.89891   0.00000  -0.00002  -0.00001  -0.00004   1.89887
   A59        1.87544   0.00000  -0.00001   0.00000  -0.00001   1.87543
   A60        1.87769   0.00000  -0.00002  -0.00001  -0.00003   1.87765
   A61        1.96866   0.00001   0.00002   0.00000   0.00002   1.96868
   A62        1.91041   0.00000   0.00004  -0.00001   0.00002   1.91044
   A63        1.90932   0.00000   0.00001   0.00003   0.00003   1.90935
   A64        1.90805  -0.00001  -0.00004  -0.00001  -0.00005   1.90800
   A65        1.90761   0.00000  -0.00002   0.00001  -0.00002   1.90759
   A66        1.85641   0.00000   0.00000  -0.00001  -0.00001   1.85640
   A67        2.30062   0.00003   0.00006   0.00005   0.00011   2.30073
   A68        2.15635  -0.00003  -0.00005  -0.00004  -0.00009   2.15625
   A69        1.82622   0.00000  -0.00001  -0.00001  -0.00002   1.82620
   A70        1.91428   0.00000   0.00001   0.00001   0.00002   1.91431
   A71        2.23489   0.00000  -0.00005   0.00002  -0.00003   2.23487
   A72        2.13393   0.00000   0.00003  -0.00003   0.00000   2.13392
   A73        1.91299   0.00001   0.00002   0.00000   0.00002   1.91301
   A74        2.18377  -0.00001  -0.00001  -0.00002  -0.00003   2.18374
   A75        2.18643   0.00000  -0.00001   0.00002   0.00001   2.18643
   A76        1.91070   0.00000   0.00002   0.00000   0.00002   1.91072
   A77        2.16693   0.00000  -0.00003   0.00003   0.00000   2.16693
   A78        2.20556   0.00000   0.00001  -0.00003  -0.00002   2.20554
   A79        1.86059  -0.00001  -0.00005   0.00000  -0.00005   1.86054
   A80        2.11524   0.00002  -0.00017   0.00000  -0.00016   2.11508
   A81        2.30707  -0.00001   0.00021  -0.00002   0.00019   2.30726
   A82        1.96386   0.00001   0.00044  -0.00006   0.00039   1.96425
   A83        1.92832  -0.00001   0.00009  -0.00027  -0.00018   1.92814
   A84        1.80738   0.00002  -0.00022   0.00054   0.00032   1.80770
   A85        1.95912  -0.00001  -0.00040  -0.00009  -0.00050   1.95862
   A86        1.87276  -0.00001  -0.00009  -0.00021  -0.00030   1.87247
   A87        1.92549   0.00001   0.00019   0.00015   0.00034   1.92583
   A88        2.14412   0.00006   0.00000   0.00022   0.00022   2.14433
   A89        2.19138  -0.00004   0.00031  -0.00029   0.00002   2.19140
   A90        1.93691  -0.00002  -0.00030   0.00001  -0.00029   1.93662
    D1        3.11754   0.00000  -0.00002   0.00037   0.00036   3.11789
    D2        1.01066   0.00000  -0.00012   0.00031   0.00019   1.01085
    D3       -1.02157   0.00000  -0.00007   0.00027   0.00020  -1.02137
    D4        1.03151   0.00001   0.00001   0.00039   0.00039   1.03191
    D5       -1.07536   0.00000  -0.00010   0.00032   0.00023  -1.07513
    D6       -3.10759   0.00000  -0.00005   0.00029   0.00024  -3.10735
    D7       -1.08502   0.00001  -0.00004   0.00044   0.00040  -1.08462
    D8        3.09129   0.00000  -0.00014   0.00038   0.00024   3.09152
    D9        1.05906   0.00000  -0.00009   0.00034   0.00025   1.05931
   D10       -1.88984   0.00001   0.00000   0.00173   0.00173  -1.88811
   D11        1.18926   0.00001   0.00013   0.00166   0.00179   1.19105
   D12        0.22882   0.00001   0.00005   0.00174   0.00179   0.23060
   D13       -2.97527   0.00001   0.00018   0.00167   0.00185  -2.97342
   D14        2.25315   0.00001   0.00007   0.00176   0.00184   2.25498
   D15       -0.95094   0.00001   0.00020   0.00169   0.00189  -0.94904
   D16        3.08107   0.00001   0.00013   0.00005   0.00018   3.08125
   D17       -0.08028   0.00002   0.00094   0.00005   0.00099  -0.07930
   D18       -0.00644   0.00001   0.00002   0.00012   0.00014  -0.00630
   D19        3.11539   0.00002   0.00083   0.00012   0.00095   3.11634
   D20       -3.09006  -0.00002  -0.00016  -0.00005  -0.00020  -3.09026
   D21        0.05557  -0.00001   0.00003  -0.00004  -0.00001   0.05556
   D22        0.00362  -0.00001  -0.00005  -0.00010  -0.00015   0.00347
   D23       -3.13393   0.00000   0.00013  -0.00009   0.00004  -3.13389
   D24        0.00698   0.00000   0.00002  -0.00010  -0.00008   0.00690
   D25       -3.01443   0.00000   0.00006   0.00014   0.00020  -3.01423
   D26       -3.11614  -0.00001  -0.00074  -0.00010  -0.00084  -3.11698
   D27        0.14563  -0.00001  -0.00070   0.00015  -0.00056   0.14508
   D28        0.00064   0.00001   0.00007   0.00003   0.00010   0.00075
   D29       -3.13872   0.00001   0.00035   0.00011   0.00046  -3.13826
   D30        3.13818   0.00000  -0.00012   0.00003  -0.00009   3.13809
   D31       -0.00118   0.00000   0.00016   0.00010   0.00026  -0.00092
   D32       -0.00459  -0.00001  -0.00005   0.00004  -0.00001  -0.00460
   D33        3.01786   0.00000  -0.00004  -0.00013  -0.00017   3.01769
   D34        3.13472  -0.00001  -0.00034  -0.00003  -0.00037   3.13435
   D35       -0.12601  -0.00001  -0.00032  -0.00020  -0.00053  -0.12654
   D36        0.80647   0.00001   0.00046   0.00024   0.00070   0.80717
   D37        3.01138   0.00000   0.00034  -0.00014   0.00019   3.01158
   D38       -1.21009   0.00001   0.00049   0.00020   0.00069  -1.20940
   D39       -2.19221   0.00001   0.00048   0.00048   0.00095  -2.19126
   D40        0.01270   0.00000   0.00035   0.00010   0.00045   0.01315
   D41        2.07441   0.00001   0.00050   0.00044   0.00094   2.07535
   D42       -1.05843   0.00000  -0.00018   0.00017  -0.00001  -1.05844
   D43        1.06436   0.00000  -0.00020   0.00018  -0.00002   1.06433
   D44        3.08955   0.00000  -0.00018   0.00015  -0.00004   3.08952
   D45       -3.14144   0.00000  -0.00016   0.00015  -0.00001  -3.14145
   D46       -1.01866   0.00000  -0.00018   0.00016  -0.00002  -1.01868
   D47        1.00654   0.00000  -0.00016   0.00013  -0.00003   1.00651
   D48        1.05372   0.00000  -0.00019   0.00019   0.00000   1.05372
   D49       -3.10667   0.00000  -0.00020   0.00019  -0.00001  -3.10669
   D50       -1.08148   0.00000  -0.00019   0.00016  -0.00003  -1.08150
   D51        1.17667   0.00000  -0.00025   0.00126   0.00102   1.17768
   D52       -1.92500   0.00000  -0.00039   0.00111   0.00071  -1.92429
   D53       -0.94721   0.00001  -0.00019   0.00125   0.00106  -0.94615
   D54        2.23431   0.00001  -0.00034   0.00109   0.00076   2.23507
   D55       -2.97205   0.00000  -0.00020   0.00126   0.00106  -2.97100
   D56        0.20946   0.00000  -0.00035   0.00110   0.00075   0.21022
   D57       -3.10692   0.00001  -0.00008   0.00003  -0.00005  -3.10697
   D58        0.01896  -0.00002  -0.00073  -0.00032  -0.00106   0.01790
   D59        0.00030   0.00001   0.00004   0.00017   0.00021   0.00051
   D60        3.12618  -0.00002  -0.00061  -0.00019  -0.00080   3.12539
   D61        3.10950   0.00000   0.00017   0.00003   0.00020   3.10969
   D62       -0.03525   0.00000  -0.00020   0.00008  -0.00012  -0.03537
   D63       -0.00131   0.00000   0.00005  -0.00009  -0.00004  -0.00135
   D64        3.13712   0.00000  -0.00031  -0.00004  -0.00036   3.13677
   D65        0.00081  -0.00002  -0.00012  -0.00018  -0.00031   0.00050
   D66        3.07028  -0.00001  -0.00102   0.00034  -0.00068   3.06961
   D67       -3.12616   0.00001   0.00048   0.00015   0.00063  -3.12553
   D68       -0.05669   0.00001  -0.00041   0.00067   0.00026  -0.05642
   D69        0.00189  -0.00001  -0.00014  -0.00002  -0.00015   0.00174
   D70       -3.13012   0.00000  -0.00050   0.00002  -0.00049  -3.13060
   D71       -3.13653  -0.00001   0.00024  -0.00007   0.00017  -3.13636
   D72        0.01465   0.00000  -0.00013  -0.00003  -0.00017   0.01448
   D73       -0.00163   0.00002   0.00016   0.00012   0.00028  -0.00136
   D74       -3.06638   0.00001   0.00110  -0.00047   0.00063  -3.06575
   D75        3.13009   0.00001   0.00054   0.00009   0.00062   3.13071
   D76        0.06534   0.00000   0.00148  -0.00050   0.00098   0.06632
   D77       -0.11945  -0.00002  -0.00124  -0.00154  -0.00279  -0.12224
   D78       -2.30769  -0.00001  -0.00140  -0.00106  -0.00246  -2.31015
   D79        1.85732   0.00000  -0.00133  -0.00105  -0.00238   1.85494
   D80        2.93307  -0.00001  -0.00234  -0.00088  -0.00322   2.92986
   D81        0.74484   0.00000  -0.00249  -0.00039  -0.00289   0.74195
   D82       -1.37334   0.00001  -0.00243  -0.00038  -0.00281  -1.37615
   D83       -1.06611   0.00000   0.00003   0.00000   0.00004  -1.06607
   D84        3.08867   0.00000   0.00005   0.00003   0.00007   3.08874
   D85        1.06095   0.00000   0.00002   0.00003   0.00005   1.06101
   D86        1.06080   0.00000   0.00003   0.00000   0.00003   1.06083
   D87       -1.06761   0.00000   0.00004   0.00002   0.00007  -1.06755
   D88       -3.09533   0.00000   0.00002   0.00003   0.00004  -3.09528
   D89        3.14035   0.00000   0.00003   0.00000   0.00003   3.14038
   D90        1.01194   0.00000   0.00005   0.00002   0.00007   1.01201
   D91       -1.01577   0.00000   0.00002   0.00003   0.00005  -1.01572
   D92        0.07455  -0.00001  -0.00112  -0.00010  -0.00122   0.07333
   D93       -3.06878  -0.00001  -0.00116   0.00013  -0.00103  -3.06981
   D94        2.20429   0.00000  -0.00109  -0.00012  -0.00121   2.20308
   D95       -0.93904   0.00000  -0.00112   0.00010  -0.00102  -0.94006
   D96       -2.05347  -0.00001  -0.00113  -0.00014  -0.00127  -2.05474
   D97        1.08639  -0.00001  -0.00116   0.00008  -0.00108   1.08531
   D98       -3.14155  -0.00001   0.00012  -0.00006   0.00006  -3.14148
   D99        0.01405   0.00001   0.00049  -0.00001   0.00047   0.01453
   D100       0.00154  -0.00001   0.00015  -0.00025  -0.00010   0.00144
   D101      -3.12605   0.00001   0.00051  -0.00020   0.00031  -3.12574
   D102       3.14155   0.00000  -0.00009  -0.00014  -0.00023   3.14131
   D103      -0.00018   0.00000  -0.00002  -0.00009  -0.00011  -0.00029
   D104      -0.00138   0.00000  -0.00011   0.00003  -0.00009  -0.00147
   D105       3.14008   0.00000  -0.00004   0.00008   0.00003   3.14011
   D106      -0.00116   0.00001  -0.00014   0.00039   0.00025  -0.00090
   D107       3.11788   0.00001  -0.00031  -0.00037  -0.00068   3.11720
   D108       3.12739   0.00000  -0.00047   0.00034  -0.00013   3.12726
   D109      -0.03676  -0.00001  -0.00065  -0.00041  -0.00106  -0.03783
   D110       0.00071   0.00001   0.00003   0.00022   0.00025   0.00096
   D111      -3.13965   0.00000   0.00010  -0.00006   0.00005  -3.13961
   D112      -3.14075   0.00001  -0.00004   0.00017   0.00013  -3.14061
   D113       0.00207   0.00000   0.00003  -0.00011  -0.00007   0.00200
   D114       0.00026  -0.00001   0.00006  -0.00037  -0.00030  -0.00004
   D115      -3.11529   0.00000   0.00028   0.00050   0.00078  -3.11451
   D116       3.14059   0.00000  -0.00001  -0.00008  -0.00009   3.14050
   D117       0.02505   0.00000   0.00020   0.00079   0.00099   0.02604
   D118      -1.15965   0.00000   0.00026  -0.00122  -0.00096  -1.16061
   D119       1.04792   0.00000   0.00060  -0.00158  -0.00097   1.04694
   D120       3.13559  -0.00002   0.00036  -0.00180  -0.00145   3.13414
   D121       1.95277   0.00000   0.00002  -0.00220  -0.00218   1.95059
   D122      -2.12285   0.00000   0.00037  -0.00256  -0.00219  -2.12504
   D123      -0.03519  -0.00002   0.00012  -0.00278  -0.00266  -0.03784
   D124      -0.49740   0.00001   0.00146   0.00009   0.00156  -0.49584
   D125       2.47260   0.00000   0.00148  -0.00040   0.00108   2.47368
   D126      -2.57773  -0.00001   0.00111  -0.00001   0.00110  -2.57663
   D127       0.39228  -0.00001   0.00113  -0.00051   0.00061   0.39289
   D128       1.56628   0.00001   0.00155   0.00014   0.00169   1.56797
   D129      -1.74690   0.00001   0.00156  -0.00035   0.00121  -1.74570
         Item               Value     Threshold  Converged?
 Maximum Force            0.000080     0.000450     YES
 RMS     Force            0.000016     0.000300     YES
 Maximum Displacement     0.015276     0.001800     NO 
 RMS     Displacement     0.002926     0.001200     NO 
 Predicted change in Energy=-4.356176D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384250   -2.648132    3.075852
      2          6           0       -3.308426   -2.983169    1.561112
      3          6           0       -2.047717   -2.476296    0.920061
      4          6           0       -1.808249   -1.439426    0.033039
      5          7           0       -0.777117   -2.997486    1.209103
      6          6           0        0.170908   -2.295613    0.525873
      7          7           0       -0.422659   -1.328439   -0.204326
      8          6           0       -2.046003    4.208473    2.700645
      9          6           0       -2.265556    4.432867    1.180505
     10          6           0       -1.320123    3.627387    0.328475
     11          6           0       -1.202822    2.262693    0.117284
     12          7           0       -0.282383    4.192696   -0.425629
     13          6           0        0.419460    3.206039   -1.054132
     14          7           0       -0.117840    2.006955   -0.744941
     15          6           0        5.226630    0.279561    2.435481
     16          6           0        5.696613   -0.006281    0.993149
     17          6           0        4.557803   -0.075371    0.011656
     18          6           0        3.198021    0.143409    0.157848
     19          7           0        4.720376   -0.405465   -1.343769
     20          6           0        3.507544   -0.383936   -1.969011
     21          7           0        2.549443   -0.051332   -1.080348
     22         30           0        0.526521    0.140528   -1.254553
     23          1           0       -4.328804   -3.016026    3.489916
     24          1           0       -3.337687   -1.566296    3.246417
     25          1           0       -2.571248   -3.120449    3.642078
     26          1           0       -4.163635   -2.535986    1.043159
     27          1           0       -3.392492   -4.069281    1.418646
     28          1           0       -2.530043   -0.797315   -0.446197
     29          1           0       -0.595722   -3.779756    1.829153
     30          1           0        1.229039   -2.498067    0.571879
     31          1           0       -2.203958    3.158404    2.974229
     32          1           0       -2.756481    4.815083    3.272143
     33          1           0       -1.033097    4.495666    3.006383
     34          1           0       -3.297914    4.168730    0.921065
     35          1           0       -2.152984    5.499738    0.947336
     36          1           0       -1.805821    1.472115    0.532160
     37          1           0       -0.088384    5.186455   -0.493399
     38          1           0        1.274104    3.381014   -1.687905
     39          1           0        4.711346    1.245375    2.506868
     40          1           0        4.556231   -0.506813    2.803662
     41          1           0        6.090631    0.318115    3.106091
     42          1           0        6.254325   -0.953670    0.970569
     43          1           0        6.401856    0.776013    0.677028
     44          1           0        2.663638    0.432494    1.048096
     45          1           0        5.605411   -0.626089   -1.788886
     46          1           0        3.361403   -0.603753   -3.014578
     47          8           0       -0.067081   -0.203634   -3.222575
     48          1           0       -0.306125   -1.090663   -3.557187
     49          1           0       -0.274747    0.486638   -3.882549
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553202   0.000000
     3  C    2.542300   1.502417   0.000000
     4  C    3.633657   2.639826   1.385371   0.000000
     5  N    3.225515   2.555708   1.403427   2.207694   0.000000
     6  C    4.389285   3.694621   2.260603   2.212014   1.363151
     7  N    4.612178   3.765973   2.285308   1.410149   2.215658
     8  C    6.996050   7.389990   6.917848   6.250713   7.467303
     9  C    7.415144   7.498668   6.917501   6.000802   7.578021
    10  C    7.154778   7.012289   6.175299   5.098837   6.705170
    11  C    6.134163   5.834148   4.880196   3.752243   5.389135
    12  N    8.287272   8.037234   7.028709   5.853157   7.390252
    13  C    8.111492   7.683940   6.501794   5.265451   6.711017
    14  N    6.851112   6.356025   5.157150   3.916667   5.412704
    15  C    9.117496   9.179168   7.925110   7.629952   6.948958
    16  C    9.683961   9.501325   8.129019   7.700563   7.134642
    17  C    8.892953   8.528403   7.086785   6.510585   6.199516
    18  C    7.722288   7.353808   5.912832   5.252017   5.174173
    19  N    9.499873   8.918776   7.431039   6.751861   6.592280
    20  C    8.835952   8.104025   6.601941   5.777535   5.940485
    21  N    7.695849   7.063116   5.569197   4.707007   4.998740
    22  Zn   6.467084   5.691421   4.266546   3.099242   4.197166
    23  H    1.094977   2.182323   3.478336   4.559480   4.221011
    24  H    1.096188   2.201962   2.811415   3.561050   3.571480
    25  H    1.097574   2.211945   2.845768   4.053785   3.025458
    26  H    2.179876   1.095276   2.120337   2.787585   3.421846
    27  H    2.183132   1.098637   2.143504   3.368363   2.834226
    28  H    4.069401   3.068082   2.217719   1.078406   3.263973
    29  H    3.257411   2.839923   2.152614   3.189576   1.014550
    30  H    5.251175   4.669314   3.295274   3.261317   2.163361
    31  H    5.926152   6.398099   5.999489   5.472406   6.560985
    32  H    7.492143   8.002813   7.694079   7.107026   8.319270
    33  H    7.521077   7.949774   7.347820   6.683334   7.709933
    34  H    7.149837   7.180490   6.761610   5.870188   7.602107
    35  H    8.510839   8.583209   7.976775   7.007623   8.611872
    36  H    5.092961   4.813120   3.974787   2.954014   4.636143
    37  H    9.218624   9.018450   8.034588   6.865666   8.387475
    38  H    8.985781   8.488729   7.221085   5.974880   7.299687
    39  H    9.001212   9.115470   7.877418   7.472156   7.057569
    40  H    8.228643   8.338411   7.144154   7.003765   6.098415
    41  H    9.928390  10.081057   8.878072   8.655918   7.858609
    42  H   10.010273   9.793560   8.440666   8.131422   7.326340
    43  H   10.641757  10.450006   9.057144   8.528113   8.127733
    44  H    7.083714   6.898949   5.538440   4.952999   4.861016
    45  H   10.419614   9.809934   8.326585   7.677453   7.439632
    46  H    9.315400   8.431203   6.945961   6.059012   6.379403
    47  O    7.526577   6.412160   5.123411   3.893311   5.286731
    48  H    7.476482   6.228353   4.999887   3.907395   5.155126
    49  H    8.241064   7.132756   5.915020   4.625276   6.190025
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349421   0.000000
     8  C    7.207459   6.459992   0.000000
     9  C    7.185913   6.205374   1.552218   0.000000
    10  C    6.110979   5.064536   2.547892   1.506186   0.000000
    11  C    4.778309   3.688945   3.342270   2.639981   1.385911
    12  N    6.573354   5.527349   3.589456   2.563264   1.401839
    13  C    5.729430   4.689651   4.602362   3.702435   2.261700
    14  N    4.495602   3.392644   4.520681   3.768962   2.285499
    15  C    5.986522   6.439621   8.270299   8.657815   7.649013
    16  C    5.999400   6.373973   8.979298   9.117964   7.929686
    17  C    4.943555   5.140217   8.318187   8.261274   6.954194
    18  C    3.904827   3.925153   7.105656   7.021107   5.707963
    19  N    5.269334   5.347992   9.133980   8.864799   7.453048
    20  C    4.583894   4.410520   8.587071   8.151670   6.683975
    21  N    3.643373   3.351389   7.318467   6.957277   5.521892
    22  Zn   3.038283   2.040045   6.229739   5.670042   4.251383
    23  H    5.436171   5.635010   7.617579   8.066992   7.948698
    24  H    4.499278   4.523449   5.942581   6.434859   6.289618
    25  H    4.232081   4.756318   7.407784   7.950180   7.620930
    26  H    4.371914   4.124232   7.260809   7.224020   6.825210
    27  H    4.079309   4.355015   8.483971   8.579814   8.044991
    28  H    3.238048   2.186701   5.932522   5.483695   4.652097
    29  H    2.118712   3.189662   8.165452   8.405728   7.592270
    30  H    1.078306   2.167632   7.761135   7.785914   6.639176
    31  H    6.432786   5.779965   1.096560   2.201249   2.828626
    32  H    8.165391   7.434745   1.095155   2.182211   3.484097
    33  H    7.329668   6.678435   1.096328   2.203799   2.829751
    34  H    7.346879   6.304956   2.176181   1.096741   2.134449
    35  H    8.145281   7.137531   2.180115   1.097840   2.140641
    36  H    4.254794   3.209151   3.499667   3.065576   2.218690
    37  H    7.555626   6.529865   3.871774   2.847793   2.150197
    38  H    6.192088   5.221012   5.564816   4.675828   3.294921
    39  H    6.089213   6.350835   7.381007   7.784376   6.840907
    40  H    5.255395   5.874726   8.113817   8.577403   7.599322
    41  H    6.966507   7.489523   9.027961   9.511305   8.578212
    42  H    6.245520   6.789915   9.926547  10.082025   8.875283
    43  H    6.948556   7.195797   9.340403   9.420727   8.238979
    44  H    3.732156   3.767582   6.258566   6.349603   5.157087
    45  H    6.138342   6.272301  10.103119   9.816437   8.398708
    46  H    5.057315   4.768838   9.222870   8.638804   7.141095
    47  O    4.299287   3.240594   7.646395   6.761475   5.371851
    48  H    4.283788   3.363301   8.382629   7.536211   6.195688
    49  H    5.231989   4.104352   7.767100   6.720904   5.356289
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.206100   0.000000
    13  C    2.212220   1.364219   0.000000
    14  N    1.409262   2.215062   1.349849   0.000000
    15  C    7.116509   7.338106   6.621975   6.454637   0.000000
    16  C    7.315571   7.442629   6.508356   6.393899   1.543668
    17  C    6.217918   6.467999   5.387897   5.173989   2.539337
    18  C    4.884713   5.371255   4.309176   3.909318   3.053098
    19  N    6.658680   6.856651   5.623587   5.439366   3.874052
    20  C    5.791788   6.139310   4.822984   4.511997   4.774415
    21  N    4.568208   5.143896   3.892040   3.385770   4.431464
    22  Zn   3.062049   4.214440   3.073920   2.039229   5.977183
    23  H    7.000806   9.147168   9.050330   7.803625  10.162630
    24  H    5.386119   7.482299   7.442181   6.250318   8.798428
    25  H    6.578372   8.675669   8.427525   7.180210   8.592022
    26  H    5.714103   7.905481   7.640304   6.340668   9.901664
    27  H    6.825107   9.018558   8.577639   7.233609   9.707504
    28  H    3.382702   5.472898   5.009590   3.711051   8.344441
    29  H    6.309537   8.291093   7.625304   6.351406   7.123585
    30  H    5.365206   6.931503   5.986331   4.882962   5.212386
    31  H    3.157010   4.039956   4.807524   4.417007   7.986966
    32  H    4.345307   4.492443   5.602882   5.566415   9.219600
    33  H    3.655390   3.526198   4.501205   4.593889   7.568729
    34  H    2.944223   3.302663   4.318223   4.190670   9.491414
    35  H    3.474227   2.663182   3.985524   4.382368   9.160979
    36  H    1.077378   3.261868   3.236462   2.183190   7.382424
    37  H    3.187991   1.014782   2.119994   3.189570   7.804186
    38  H    3.262593   2.162134   1.078286   2.171343   6.499522
    39  H    6.459290   6.497967   5.911448   5.871568   1.097001
    40  H    6.932061   7.478361   6.766145   6.384243   1.096986
    41  H    8.118424   8.252317   7.603272   7.498516   1.094396
    42  H    8.165913   8.435817   7.446358   7.232757   2.173243
    43  H    7.768826   7.587399   6.685133   6.785547   2.172505
    44  H    4.377848   4.999002   4.141044   3.664769   2.918416
    45  H    7.637446   7.729507   6.489927   6.385793   4.336929
    46  H    6.233556   6.556353   5.197392   4.906341   5.827732
    47  O    4.304339   5.215073   4.069979   3.320835   7.763404
    48  H    5.054779   6.141751   5.025276   4.188008   8.270488
    49  H    4.473740   5.068059   3.984595   3.490066   8.380067
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.504988   0.000000
    18  C    2.638768   1.385007   0.000000
    19  N    2.563898   1.404482   2.207642   0.000000
    20  C    3.702572   2.263029   2.213013   1.364681   0.000000
    21  N    3.769098   2.286168   1.411278   2.215345   1.348445
    22  Zn   5.639466   4.230974   3.021886   4.230188   3.109985
    23  H   10.761105   9.985866   8.816904  10.586180   9.906368
    24  H    9.440839   8.661714   7.428178   9.346107   8.686532
    25  H    9.223469   8.560130   7.488463   9.241081   8.713468
    26  H   10.179705   9.120423   7.883965   9.442574   8.517715
    27  H    9.964981   9.007670   7.922829   9.320575   8.524581
    28  H    8.388999   7.139215   5.836141   7.316267   6.240376
    29  H    7.384544   6.601862   5.707623   7.050828   6.541745
    30  H    5.132805   4.154994   3.320498   4.498681   4.014631
    31  H    8.738359   8.059501   6.797321   8.904643   8.342964
    32  H    9.994706   9.383287   8.184098  10.220771   9.681813
    33  H    8.343239   7.817988   6.705121   8.720514   8.317601
    34  H    9.916522   8.975060   7.680031   9.505036   8.682946
    35  H    9.588249   8.774509   7.612280   9.346853   8.669733
    36  H    7.660592   6.569730   5.190761   7.045258   6.158946
    37  H    7.914576   7.037681   6.054493   7.424074   6.792450
    38  H    6.182265   5.061402   4.194085   5.131535   4.386584
    39  H    2.197439   2.827371   3.003728   4.189601   4.912972
    40  H    2.197490   2.825144   3.044315   4.151915   4.888072
    41  H    2.173708   3.475618   4.133988   4.711944   5.737759
    42  H    1.099591   2.137548   3.347402   2.830139   4.063316
    43  H    1.099674   2.137312   3.306705   2.882166   4.089504
    44  H    3.065041   2.218107   1.077811   3.263950   3.237541
    45  H    2.851701   2.154698   3.190208   1.014934   2.119465
    46  H    4.676757   3.296764   3.263316   2.162806   1.078373
    47  O    7.143629   5.645020   4.712598   5.146882   3.792344
    48  H    7.610145   6.117619   5.253899   5.534839   4.191162
    49  H    7.724800   6.231711   5.338794   5.673844   4.327268
                   21         22         23         24         25
    21  N    0.000000
    22  Zn   2.039454   0.000000
    23  H    8.774223   7.486521   0.000000
    24  H    7.461522   6.172851   1.772941   0.000000
    25  H    7.611981   6.648845   1.767219   1.777461   0.000000
    26  H    7.466472   5.868626   2.498867   2.544962   3.103494
    27  H    7.595753   6.342487   2.505232   3.099787   2.553111
    28  H    5.172988   3.297813   4.863250   3.857333   4.702408
    29  H    5.679648   5.112465   4.156600   3.798212   2.761175
    30  H    3.234167   3.285053   6.298637   5.373670   4.925003
    31  H    7.024017   5.869045   6.550151   4.866438   6.324944
    32  H    8.413025   7.288384   7.990362   6.407844   7.946309
    33  H    7.085983   6.289294   8.217116   6.489695   7.795846
    34  H    7.483726   5.965402   7.699510   6.188649   7.814351
    35  H    7.552396   6.383509   9.149706   7.524502   9.041249
    36  H    4.887677   3.225722   5.937775   4.352672   5.599028
    37  H    5.893814   5.139926  10.056273   8.375191   9.605801
    38  H    3.711686   3.353718   9.956130   8.372099   9.244700
    39  H    4.384449   5.734261  10.042421   8.558000   8.566521
    40  H    4.395474   5.755582   9.258020   7.976997   7.637734
    41  H    5.495705   7.071498  10.946618   9.615814   9.334835
    42  H    4.329738   6.241489  11.072626   9.877322   9.472203
    43  H    4.314389   6.217267  11.723436  10.341512  10.222060
    44  H    2.185727   3.155109   8.170007   6.696542   6.837848
    45  H    3.189250   5.164140  11.500703  10.306176  10.127929
    46  H    2.169262   3.418801  10.356968   9.219781   9.265051
    47  O    3.385045   2.084207   8.433822   7.375742   7.867790
    48  H    3.920359   2.740666   8.339702   7.463620   7.815384
    49  H    4.014696   2.769148   9.113576   8.026101   8.654768
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.756886   0.000000
    28  H    2.812434   3.863576   0.000000
    29  H    3.859373   2.841525   4.220636   0.000000
    30  H    5.413361   4.954217   4.249674   2.559924   0.000000
    31  H    6.324195   7.488116   5.239595   7.213576   7.039347
    32  H    7.809396   9.097906   6.736196   8.978995   8.755453
    33  H    7.943466   9.024742   6.494367   8.370172   7.743150
    34  H    6.761479   8.253566   5.207747   8.444223   8.066065
    35  H    8.284006   9.660467   6.460416   9.450485   8.691601
    36  H    4.678171   5.831848   2.575265   5.543346   4.997429
    37  H    8.865933  10.012077   6.462926   9.276021   7.869072
    38  H    8.487556   9.323877   5.785482   8.194057   6.298591
    39  H    9.757378   9.752024   8.082752   7.340041   5.466627
    40  H    9.124307   8.819956   7.801361   6.180973   4.473942
    41  H   10.842120  10.584249   9.390365   7.945466   6.163456
    42  H   10.537689  10.147358   8.899258   7.459696   5.272345
    43  H   11.078492  10.952447   9.138698   8.429028   6.122801
    44  H    7.444700   7.555130   5.542532   5.382985   3.297431
    45  H   10.349032  10.154117   8.247287   7.841548   5.313206
    46  H    8.764985   8.790817   6.429866   7.014810   4.582366
    47  O    6.357524   6.895108   3.758578   6.211929   4.619765
    48  H    6.175154   6.569379   3.835378   6.027251   4.624576
    49  H    6.965796   7.653718   4.306206   7.136433   5.568821
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.771615   0.000000
    33  H    1.777701   1.772768   0.000000
    34  H    2.536333   2.497697   3.095939   0.000000
    35  H    3.097215   2.497536   2.549898   1.755886   0.000000
    36  H    2.994292   4.425686   3.982555   3.106336   4.063820
    37  H    4.540164   4.629899   3.690277   3.652061   2.537013
    38  H    5.820822   6.550134   5.348081   5.322647   4.814398
    39  H    7.190239   8.312455   6.619104   8.672313   8.225009
    40  H    7.691752   9.056368   7.503764   9.332334   9.194464
    41  H    8.768400   9.925809   8.258897  10.380094   9.973296
    42  H    9.615943  10.943966   9.324502  10.839129  10.598579
    43  H    9.220247  10.340398   8.633669  10.278891   9.776090
    44  H    5.902039   7.316499   5.831818   7.036739   6.991921
    45  H    9.899288  11.186671   9.659026  10.469160  10.256967
    46  H    8.999605  10.310924   9.031483   9.089135   9.130051
    47  O    7.366812   8.637231   7.862349   6.835612   7.366655
    48  H    8.019709   9.355310   8.649625   7.527732   8.193595
    49  H    7.607601   8.722617   8.006546   6.765504   7.210182
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.218729   0.000000
    38  H    4.249532   2.557897   0.000000
    39  H    6.813542   6.897182   5.828526   0.000000
    40  H    7.039288   8.053344   6.786879   1.783903   0.000000
    41  H    8.385153   8.650855   7.454038   1.766722   1.768150
    42  H    8.428677   8.948425   7.117554   3.094641   2.538393
    43  H    8.238416   7.933795   6.218744   2.535042   3.094276
    44  H    4.617690   5.705258   4.255617   2.642328   2.747038
    45  H    8.044630   8.239130   5.901466   4.770245   4.712378
    46  H    6.602180   7.196102   4.689909   5.977290   5.940449
    47  O    4.464234   6.041681   4.123553   7.599968   7.601477
    48  H    5.053679   6.988305   5.097768   8.210046   8.027689
    49  H    4.775458   5.797356   3.948773   8.140114   8.308471
                   41         42         43         44         45
    41  H    0.000000
    42  H    2.490921   0.000000
    43  H    2.491361   1.760607   0.000000
    44  H    3.999088   3.849740   3.772263   0.000000
    45  H    5.008768   2.853592   2.946344   4.221741   0.000000
    46  H    6.764696   4.936885   4.977556   4.250413   2.557028
    47  O    8.845431   7.622676   7.616676   5.108827   5.866098
    48  H    9.343577   7.972381   8.149237   5.687542   6.187810
    49  H    9.454497   8.261720   8.090148   5.740060   6.340177
                   46         47         48         49
    46  H    0.000000
    47  O    3.458014   0.000000
    48  H    3.739288   0.977715   0.000000
    49  H    3.894087   0.977326   1.610814   0.000000
 Stoichiometry    C15H26N6OZn(2+)
 Framework group  C1[X(C15H26N6OZn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.395642   -3.189822    1.828128
      2          6           0       -3.972800   -3.396118    0.347896
      3          6           0       -2.609863   -2.836706    0.053420
      4          6           0       -2.196182   -1.728767   -0.668100
      5          7           0       -1.427665   -3.380011    0.579573
      6          6           0       -0.363498   -2.622831    0.189178
      7          7           0       -0.795225   -1.597786   -0.574911
      8          6           0       -3.140417    3.674417    2.329472
      9          6           0       -3.014871    4.025935    0.822803
     10          6           0       -1.885834    3.295325    0.144509
     11          6           0       -1.697380    1.953291   -0.145632
     12          7           0       -0.715619    3.922419   -0.305493
     13          6           0        0.129154    2.992384   -0.836988
     14          7           0       -0.440790    1.771370   -0.757109
     15          6           0        4.078597   -0.216105    3.400707
     16          6           0        4.867987   -0.379361    2.084226
     17          6           0        3.982157   -0.365903    0.867627
     18          6           0        2.620556   -0.160604    0.718833
     19          7           0        4.453366   -0.580660   -0.437904
     20          6           0        3.413135   -0.506920   -1.318152
     21          7           0        2.272647   -0.250594   -0.645926
     22         30           0        0.338176   -0.045337   -1.258350
     23          1           0       -5.402042   -3.591546    1.985458
     24          1           0       -4.409836   -2.126175    2.092855
     25          1           0       -3.722724   -3.707898    2.523432
     26          1           0       -4.697251   -2.907163   -0.312198
     27          1           0       -4.001400   -4.466403    0.101576
     28          1           0       -2.803231   -1.048797   -1.244373
     29          1           0       -1.376036   -4.211654    1.158379
     30          1           0        0.660546   -2.828132    0.457372
     31          1           0       -3.335751    2.604996    2.473095
     32          1           0       -3.973341    4.230551    2.772549
     33          1           0       -2.228639    3.935144    2.879578
     34          1           0       -3.956509    3.784279    0.315102
     35          1           0       -2.873200    5.108682    0.709479
     36          1           0       -2.363126    1.130415    0.055369
     37          1           0       -0.530627    4.918411   -0.245816
     38          1           0        1.101410    3.220346   -1.243747
     39          1           0        3.541889    0.740120    3.432175
     40          1           0        3.357686   -1.030880    3.541441
     41          1           0        4.767674   -0.233897    4.250740
     42          1           0        5.434623   -1.321324    2.111261
     43          1           0        5.611140    0.426975    2.001587
     44          1           0        1.893216    0.052348    1.485192
     45          1           0        5.420233   -0.762768   -0.687095
     46          1           0        3.511485   -0.637969   -2.384004
     47          8           0        0.211728   -0.222757   -3.331138
     48          1           0        0.071779   -1.078533   -3.782789
     49          1           0        0.145325    0.520569   -3.962188
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1952704      0.1535623      0.1177261
 Standard basis: LANL2DZ (5D, 7F)
 There are   270 symmetry adapted cartesian basis functions of A   symmetry.
 There are   268 symmetry adapted basis functions of A   symmetry.
   268 basis functions,   693 primitive gaussians,   270 cartesian basis functions
    88 alpha electrons       88 beta electrons
       nuclear repulsion energy      2013.8331204411 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12811 LenP2D=   49809.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   268 RedAO= T EigKep=  1.62D-03  NBF=   268
 NBsUse=   268 1.00D-06 EigRej= -1.00D+00 NBFU=   268
 Initial guess from the checkpoint file:  "crystal_high_re_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000165   -0.000012    0.000100 Ang=   0.02 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1056.09083262     A.U. after    8 cycles
            NFock=  8  Conv=0.51D-08     -V/T= 1.9603
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12811 LenP2D=   49809.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000010551   -0.000011271    0.000006872
      3        6          -0.000047651    0.000040502   -0.000028720
      4        6           0.000013892   -0.000023559    0.000016156
      5        7           0.000041268   -0.000009894   -0.000000189
      6        6          -0.000007109   -0.000013262    0.000008472
      7        7           0.000014122    0.000015474    0.000002652
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000008139   -0.000009174   -0.000010702
     10        6          -0.000000431    0.000016445    0.000005751
     11        6           0.000002257    0.000007462   -0.000034290
     12        7           0.000009848   -0.000023165   -0.000001705
     13        6           0.000005391    0.000032124   -0.000024163
     14        7          -0.000001858   -0.000021980    0.000049425
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000002554    0.000003848   -0.000001873
     17        6          -0.000010664    0.000014953    0.000018618
     18        6           0.000011164   -0.000011661   -0.000003481
     19        7          -0.000004109   -0.000007792   -0.000015965
     20        6           0.000008006   -0.000007260   -0.000006710
     21        7          -0.000005401    0.000016369    0.000026341
     22       30          -0.000029459    0.000002571   -0.000010961
     23        1          -0.000001670   -0.000000477   -0.000000789
     24        1           0.000000666   -0.000002883   -0.000002066
     25        1           0.000002773    0.000002485    0.000000148
     26        1          -0.000004042   -0.000004657    0.000000878
     27        1           0.000004851    0.000000542   -0.000000153
     28        1           0.000002053    0.000001741   -0.000001534
     29        1          -0.000007243    0.000002613    0.000004340
     30        1           0.000001412    0.000001899   -0.000007093
     31        1           0.000001496    0.000005011   -0.000001686
     32        1          -0.000002372    0.000003657    0.000001542
     33        1          -0.000000270    0.000001117   -0.000000688
     34        1           0.000002680   -0.000000853    0.000003382
     35        1          -0.000004463    0.000000075   -0.000000879
     36        1           0.000000857    0.000001162    0.000007210
     37        1          -0.000001699    0.000001026    0.000001958
     38        1           0.000007244   -0.000005501    0.000006234
     39        1           0.000000075   -0.000002932   -0.000000686
     40        1           0.000000176   -0.000001467    0.000001740
     41        1           0.000000545   -0.000002238    0.000000991
     42        1          -0.000003066   -0.000003690    0.000002835
     43        1           0.000002670   -0.000004718   -0.000003351
     44        1          -0.000001480    0.000003547   -0.000000333
     45        1           0.000000796   -0.000000130    0.000001958
     46        1          -0.000002878    0.000008151   -0.000002517
     47        8          -0.000015166   -0.000060511   -0.000020596
     48        1          -0.000003855    0.000014962   -0.000016918
     49        1           0.000015487    0.000027950    0.000024210
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000060511 RMS     0.000013352

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000061783 RMS     0.000008036
 Search for a local minimum.
 Step number  26 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   19   20   21   22   23
                                                     24   25   26
 DE= -1.03D-06 DEPred=-4.36D-07 R= 2.36D+00
 TightC=F SS=  1.41D+00  RLast= 1.14D-02 DXNew= 3.0333D+00 3.4251D-02
 Trust test= 2.36D+00 RLast= 1.14D-02 DXMaxT set to 1.80D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  0
     Eigenvalues ---    0.00048   0.00144   0.00225   0.00229   0.00232
     Eigenvalues ---    0.00241   0.00335   0.00662   0.00924   0.01008
     Eigenvalues ---    0.01380   0.01444   0.01472   0.01593   0.01839
     Eigenvalues ---    0.01855   0.01862   0.01917   0.01945   0.01995
     Eigenvalues ---    0.02048   0.02188   0.02229   0.02272   0.02376
     Eigenvalues ---    0.02885   0.03095   0.03749   0.04028   0.04040
     Eigenvalues ---    0.04169   0.04291   0.04591   0.04713   0.05304
     Eigenvalues ---    0.05309   0.05310   0.05348   0.05365   0.05372
     Eigenvalues ---    0.05548   0.05559   0.05570   0.06177   0.06274
     Eigenvalues ---    0.07284   0.09180   0.09420   0.09446   0.09454
     Eigenvalues ---    0.09916   0.11403   0.11544   0.12252   0.12851
     Eigenvalues ---    0.12892   0.12930   0.15720   0.15953   0.15989
     Eigenvalues ---    0.15992   0.15998   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16001   0.16001   0.16001   0.16002   0.16006
     Eigenvalues ---    0.16008   0.16012   0.16021   0.16031   0.16101
     Eigenvalues ---    0.16323   0.16860   0.17315   0.20271   0.21727
     Eigenvalues ---    0.22366   0.22733   0.22783   0.23070   0.23437
     Eigenvalues ---    0.23561   0.24202   0.24487   0.24783   0.24958
     Eigenvalues ---    0.25529   0.27383   0.27443   0.28030   0.31830
     Eigenvalues ---    0.31949   0.32251   0.33711   0.33720   0.33766
     Eigenvalues ---    0.33787   0.33842   0.33906   0.34021   0.34025
     Eigenvalues ---    0.34091   0.34103   0.34134   0.34208   0.34239
     Eigenvalues ---    0.34260   0.34397   0.35741   0.36100   0.36195
     Eigenvalues ---    0.36329   0.36345   0.36370   0.39152   0.39319
     Eigenvalues ---    0.40394   0.42742   0.42884   0.43056   0.45336
     Eigenvalues ---    0.45417   0.45526   0.45539   0.45577   0.46078
     Eigenvalues ---    0.48340   0.49395   0.49670   0.50113   0.53378
     Eigenvalues ---    0.54375   0.54889   0.553601000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    26   25   24   23   22
 RFO step:  Lambda=-5.07992725D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    1.44426   -0.38867   -0.11537   -0.00396    0.06373
 Iteration  1 RMS(Cart)=  0.00233731 RMS(Int)=  0.00000207
 Iteration  2 RMS(Cart)=  0.00000313 RMS(Int)=  0.00000029
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000029
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39531   0.00001   0.00000   0.00000   0.00000  -6.39531
    Y1       -5.00424  -0.00001   0.00000   0.00000   0.00000  -5.00424
    Z1        5.81252   0.00000   0.00000   0.00000   0.00000   5.81252
    X8       -3.86639  -0.00001   0.00000   0.00000   0.00000  -3.86639
    Y8        7.95286   0.00001   0.00000   0.00000   0.00000   7.95286
    Z8        5.10348  -0.00001   0.00000   0.00000   0.00000   5.10348
   X15        9.87690   0.00000   0.00000   0.00000   0.00000   9.87690
   Y15        0.52829  -0.00001   0.00000   0.00000   0.00000   0.52829
   Z15        4.60239   0.00000   0.00000   0.00000   0.00000   4.60239
    R1        2.93513   0.00000   0.00004   0.00001   0.00005   2.93517
    R2        2.06921   0.00000   0.00001   0.00000   0.00001   2.06922
    R3        2.07150   0.00000  -0.00002   0.00000  -0.00002   2.07148
    R4        2.07411   0.00000   0.00000   0.00000  -0.00001   2.07411
    R5        2.83916   0.00000  -0.00002   0.00001  -0.00001   2.83915
    R6        2.06977   0.00000  -0.00001   0.00000   0.00000   2.06977
    R7        2.07612   0.00000   0.00001  -0.00001   0.00000   2.07612
    R8        2.61797  -0.00002  -0.00005   0.00000  -0.00005   2.61792
    R9        2.65209   0.00003   0.00007   0.00002   0.00009   2.65219
   R10        2.66480   0.00000   0.00002  -0.00003  -0.00001   2.66479
   R11        2.03789   0.00000   0.00000   0.00000   0.00000   2.03789
   R12        2.57598  -0.00001  -0.00005   0.00000  -0.00005   2.57593
   R13        1.91722   0.00000   0.00000   0.00000   0.00000   1.91722
   R14        2.55004   0.00000   0.00003   0.00000   0.00003   2.55007
   R15        2.03770   0.00000   0.00001   0.00000   0.00000   2.03770
   R16        3.85513  -0.00001  -0.00016  -0.00001  -0.00016   3.85496
   R17        2.93327   0.00001   0.00005   0.00002   0.00006   2.93333
   R18        2.07220  -0.00001  -0.00002  -0.00001  -0.00002   2.07217
   R19        2.06954   0.00000   0.00001   0.00000   0.00001   2.06956
   R20        2.07176   0.00000   0.00001   0.00000   0.00001   2.07177
   R21        2.84628  -0.00001  -0.00003  -0.00002  -0.00005   2.84623
   R22        2.07254   0.00000  -0.00001  -0.00001  -0.00002   2.07252
   R23        2.07462   0.00000  -0.00001   0.00000   0.00000   2.07462
   R24        2.61899  -0.00001  -0.00006   0.00002  -0.00004   2.61895
   R25        2.64909   0.00000   0.00012  -0.00002   0.00009   2.64918
   R26        2.66312  -0.00002  -0.00004  -0.00003  -0.00008   2.66304
   R27        2.03595   0.00000   0.00003   0.00000   0.00002   2.03597
   R28        2.57800  -0.00001  -0.00007   0.00001  -0.00006   2.57794
   R29        1.91766   0.00000   0.00000   0.00000   0.00000   1.91766
   R30        2.55085   0.00002   0.00007   0.00002   0.00009   2.55093
   R31        2.03767   0.00000   0.00001   0.00000   0.00001   2.03767
   R32        3.85358  -0.00001  -0.00032   0.00013  -0.00020   3.85339
   R33        2.91711   0.00000  -0.00004   0.00001  -0.00004   2.91707
   R34        2.07303   0.00000   0.00000   0.00000   0.00000   2.07303
   R35        2.07300   0.00000   0.00001   0.00000   0.00001   2.07301
   R36        2.06811   0.00000   0.00001   0.00000   0.00000   2.06811
   R37        2.84402   0.00000   0.00000   0.00000   0.00000   2.84401
   R38        2.07793   0.00000   0.00001   0.00000   0.00001   2.07793
   R39        2.07808   0.00000   0.00001   0.00000   0.00000   2.07809
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   R41        2.65409   0.00001   0.00002   0.00002   0.00004   2.65413
   R42        2.66693   0.00000   0.00004  -0.00001   0.00003   2.66696
   R43        2.03677   0.00000   0.00001   0.00000   0.00001   2.03678
   R44        2.57887  -0.00001  -0.00004   0.00000  -0.00004   2.57884
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   R46        2.54819   0.00001   0.00003   0.00000   0.00003   2.54822
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   R49        3.93858   0.00002  -0.00074   0.00006  -0.00069   3.93789
   R50        1.84761  -0.00001   0.00003  -0.00001   0.00001   1.84763
   R51        1.84688   0.00000   0.00002   0.00001   0.00002   1.84690
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    A4        1.88534   0.00000  -0.00001   0.00001   0.00000   1.88535
    A5        1.87476   0.00000   0.00003   0.00005   0.00008   1.87484
    A6        1.88910   0.00000   0.00003  -0.00002   0.00001   1.88911
    A7        1.96525   0.00000  -0.00003  -0.00003  -0.00006   1.96519
    A8        1.91240  -0.00001  -0.00002  -0.00002  -0.00004   1.91236
    A9        1.91344   0.00001   0.00002   0.00001   0.00003   1.91347
   A10        1.89197   0.00001   0.00013   0.00005   0.00018   1.89214
   A11        1.92027  -0.00001  -0.00007  -0.00002  -0.00009   1.92018
   A12        1.85726   0.00000  -0.00002   0.00000  -0.00002   1.85724
   A13        2.30601   0.00003   0.00021   0.00006   0.00027   2.30627
   A14        2.14902  -0.00002  -0.00019  -0.00005  -0.00024   2.14878
   A15        1.82691  -0.00001  -0.00001  -0.00002  -0.00003   1.82688
   A16        1.91402   0.00001   0.00001   0.00003   0.00004   1.91406
   A17        2.23253   0.00000   0.00006  -0.00002   0.00004   2.23256
   A18        2.13648  -0.00001  -0.00005  -0.00001  -0.00006   2.13641
   A19        1.91262   0.00000   0.00002  -0.00001   0.00001   1.91262
   A20        2.18228  -0.00001  -0.00003  -0.00003  -0.00007   2.18222
   A21        2.18828   0.00001   0.00001   0.00005   0.00006   2.18834
   A22        1.91170   0.00000  -0.00002   0.00002   0.00000   1.91170
   A23        2.17050   0.00001   0.00007   0.00001   0.00008   2.17058
   A24        2.20098  -0.00001  -0.00005  -0.00002  -0.00008   2.20090
   A25        1.85950   0.00000   0.00000  -0.00002  -0.00001   1.85949
   A26        2.21492   0.00001   0.00010   0.00021   0.00031   2.21523
   A27        2.20186  -0.00001  -0.00009  -0.00021  -0.00030   2.20156
   A28        1.94163   0.00000  -0.00004   0.00001  -0.00003   1.94160
   A29        1.91689   0.00000   0.00001  -0.00001   0.00000   1.91689
   A30        1.94542   0.00000   0.00000   0.00000   0.00001   1.94543
   A31        1.88260   0.00000   0.00002   0.00002   0.00004   1.88264
   A32        1.89058   0.00000   0.00002  -0.00001   0.00002   1.89060
   A33        1.88468   0.00000  -0.00002  -0.00001  -0.00003   1.88465
   A34        1.96915  -0.00001  -0.00005  -0.00001  -0.00006   1.96909
   A35        1.90709   0.00000  -0.00002   0.00002   0.00000   1.90709
   A36        1.91132   0.00000   0.00004  -0.00001   0.00002   1.91134
   A37        1.90524   0.00000   0.00001  -0.00003  -0.00002   1.90521
   A38        1.91260   0.00001   0.00004   0.00002   0.00006   1.91266
   A39        1.85493   0.00000   0.00000   0.00001   0.00000   1.85493
   A40        2.29953  -0.00002   0.00003  -0.00004   0.00000   2.29952
   A41        2.15714   0.00002   0.00003   0.00002   0.00004   2.15718
   A42        1.82602   0.00000  -0.00006   0.00001  -0.00005   1.82597
   A43        1.91462   0.00001   0.00006   0.00001   0.00006   1.91468
   A44        2.23510  -0.00001  -0.00011  -0.00001  -0.00012   2.23498
   A45        2.13334   0.00000   0.00004   0.00000   0.00005   2.13339
   A46        1.91455   0.00000   0.00004  -0.00002   0.00001   1.91456
   A47        2.18017   0.00000  -0.00004   0.00000  -0.00004   2.18013
   A48        2.18847   0.00000   0.00000   0.00002   0.00003   2.18849
   A49        1.90938  -0.00001  -0.00004   0.00002  -0.00002   1.90937
   A50        2.16661   0.00001   0.00014  -0.00001   0.00013   2.16674
   A51        2.20715   0.00000  -0.00010  -0.00001  -0.00011   2.20704
   A52        1.86021   0.00000   0.00000  -0.00002  -0.00001   1.86020
   A53        2.16792   0.00001   0.00010   0.00016   0.00027   2.16819
   A54        2.25237  -0.00001  -0.00012  -0.00013  -0.00026   2.25212
   A55        1.94641   0.00000   0.00001   0.00000   0.00001   1.94641
   A56        1.94649   0.00000   0.00003   0.00000   0.00002   1.94652
   A57        1.91633   0.00000   0.00001   0.00000   0.00001   1.91634
   A58        1.89887   0.00000  -0.00002   0.00000  -0.00002   1.89886
   A59        1.87543   0.00000   0.00000   0.00001   0.00001   1.87544
   A60        1.87765   0.00000  -0.00003  -0.00001  -0.00004   1.87761
   A61        1.96868   0.00000   0.00001  -0.00001   0.00000   1.96868
   A62        1.91044   0.00000   0.00002  -0.00001   0.00001   1.91045
   A63        1.90935   0.00000   0.00002   0.00002   0.00003   1.90939
   A64        1.90800   0.00000  -0.00003  -0.00001  -0.00004   1.90796
   A65        1.90759   0.00000  -0.00002   0.00002  -0.00001   1.90759
   A66        1.85640   0.00000   0.00000   0.00000   0.00000   1.85640
   A67        2.30073   0.00001   0.00007   0.00000   0.00007   2.30080
   A68        2.15625  -0.00001  -0.00006  -0.00001  -0.00007   2.15619
   A69        1.82620   0.00000  -0.00001   0.00001  -0.00001   1.82620
   A70        1.91431   0.00000   0.00002  -0.00001   0.00001   1.91432
   A71        2.23487   0.00000  -0.00003   0.00002   0.00000   2.23486
   A72        2.13392   0.00000   0.00000  -0.00001  -0.00001   2.13392
   A73        1.91301   0.00000   0.00001  -0.00001   0.00000   1.91302
   A74        2.18374   0.00000  -0.00002   0.00000  -0.00002   2.18372
   A75        2.18643   0.00000   0.00001   0.00001   0.00002   2.18645
   A76        1.91072   0.00000   0.00002   0.00000   0.00001   1.91073
   A77        2.16693   0.00000   0.00000   0.00001   0.00001   2.16694
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   A79        1.86054   0.00000  -0.00003   0.00001  -0.00002   1.86052
   A80        2.11508   0.00002  -0.00003  -0.00001  -0.00005   2.11503
   A81        2.30726  -0.00002   0.00006   0.00000   0.00006   2.30732
   A82        1.96425   0.00001   0.00015  -0.00001   0.00013   1.96438
   A83        1.92814  -0.00001  -0.00018  -0.00015  -0.00033   1.92782
   A84        1.80770   0.00001   0.00035   0.00053   0.00088   1.80858
   A85        1.95862  -0.00001  -0.00028  -0.00012  -0.00040   1.95822
   A86        1.87247  -0.00001  -0.00032  -0.00034  -0.00066   1.87180
   A87        1.92583   0.00000   0.00034   0.00014   0.00049   1.92632
   A88        2.14433   0.00005   0.00053   0.00038   0.00091   2.14524
   A89        2.19140  -0.00006  -0.00041  -0.00047  -0.00087   2.19053
   A90        1.93662   0.00001  -0.00017   0.00007  -0.00010   1.93652
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    D2        1.01085   0.00000   0.00012   0.00021   0.00033   1.01119
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    D5       -1.07513   0.00000   0.00015   0.00021   0.00036  -1.07477
    D6       -3.10735   0.00000   0.00018   0.00021   0.00039  -3.10697
    D7       -1.08462   0.00000   0.00028   0.00029   0.00057  -1.08405
    D8        3.09152   0.00000   0.00015   0.00026   0.00042   3.09194
    D9        1.05931   0.00000   0.00018   0.00026   0.00044   1.05974
   D10       -1.88811   0.00001   0.00081   0.00149   0.00230  -1.88581
   D11        1.19105   0.00001   0.00103   0.00134   0.00237   1.19342
   D12        0.23060   0.00000   0.00085   0.00148   0.00233   0.23293
   D13       -2.97342   0.00000   0.00106   0.00133   0.00240  -2.97102
   D14        2.25498   0.00000   0.00086   0.00150   0.00236   2.25735
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   D16        3.08125   0.00000   0.00015  -0.00018  -0.00003   3.08122
   D17       -0.07930   0.00000   0.00077  -0.00029   0.00048  -0.07882
   D18       -0.00630   0.00000  -0.00003  -0.00005  -0.00008  -0.00638
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   D26       -3.11698   0.00000  -0.00047   0.00015  -0.00032  -3.11730
   D27        0.14508   0.00000  -0.00053   0.00025  -0.00027   0.14480
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   D31       -0.00092   0.00000   0.00024  -0.00001   0.00023  -0.00069
   D32       -0.00460   0.00000  -0.00015  -0.00002  -0.00017  -0.00478
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   D35       -0.12654   0.00000  -0.00031  -0.00004  -0.00035  -0.12689
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   D39       -2.19126   0.00001   0.00084   0.00052   0.00136  -2.18990
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   D53       -0.94615   0.00000   0.00121   0.00156   0.00277  -0.94337
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   D86        1.06083   0.00000   0.00005   0.00001   0.00006   1.06089
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   D88       -3.09528   0.00000   0.00004   0.00004   0.00008  -3.09520
   D89        3.14038   0.00000   0.00004   0.00000   0.00004   3.14042
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   D91       -1.01572   0.00000   0.00003   0.00003   0.00006  -1.01567
   D92        0.07333  -0.00001  -0.00093  -0.00051  -0.00144   0.07189
   D93       -3.06981   0.00000  -0.00092  -0.00046  -0.00138  -3.07118
   D94        2.20308  -0.00001  -0.00091  -0.00054  -0.00146   2.20162
   D95       -0.94006   0.00000  -0.00090  -0.00049  -0.00139  -0.94145
   D96       -2.05474  -0.00001  -0.00095  -0.00054  -0.00148  -2.05622
   D97        1.08531  -0.00001  -0.00093  -0.00048  -0.00142   1.08389
   D98       -3.14148   0.00000  -0.00002   0.00010   0.00008  -3.14140
   D99        0.01453   0.00000   0.00031  -0.00003   0.00028   0.01481
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   D103      -0.00029   0.00000   0.00004  -0.00013  -0.00009  -0.00038
   D104      -0.00147   0.00000  -0.00007   0.00012   0.00005  -0.00142
   D105       3.14011   0.00000   0.00005  -0.00009  -0.00004   3.14007
   D106      -0.00090   0.00000   0.00011  -0.00020  -0.00009  -0.00099
   D107       3.11720   0.00000  -0.00006  -0.00031  -0.00037   3.11683
   D108       3.12726   0.00000  -0.00019  -0.00008  -0.00027   3.12698
   D109      -0.03783   0.00000  -0.00037  -0.00019  -0.00055  -0.03838
   D110       0.00096   0.00000   0.00014  -0.00025  -0.00011   0.00086
   D111      -3.13961  -0.00001   0.00003  -0.00024  -0.00021  -3.13982
   D112      -3.14061   0.00000   0.00003  -0.00005  -0.00002  -3.14063
   D113       0.00200   0.00000  -0.00008  -0.00004  -0.00012   0.00188
   D114      -0.00004   0.00000  -0.00016   0.00028   0.00012   0.00008
   D115      -3.11451   0.00000   0.00005   0.00040   0.00045  -3.11406
   D116       3.14050   0.00000  -0.00004   0.00027   0.00022   3.14072
   D117       0.02604   0.00000   0.00016   0.00039   0.00055   0.02658
   D118      -1.16061   0.00000   0.00047  -0.00056  -0.00009  -1.16070
   D119       1.04694   0.00000   0.00031  -0.00078  -0.00047   1.04647
   D120       3.13414  -0.00001  -0.00005  -0.00120  -0.00125   3.13289
   D121       1.95059   0.00000   0.00024  -0.00069  -0.00045   1.95014
   D122      -2.12504   0.00000   0.00008  -0.00092  -0.00084  -2.12588
   D123      -0.03784  -0.00001  -0.00028  -0.00133  -0.00161  -0.03945
   D124      -0.49584   0.00001  -0.00140  -0.00124  -0.00264  -0.49848
   D125       2.47368   0.00001  -0.00179  -0.00135  -0.00314   2.47054
   D126      -2.57663  -0.00001  -0.00160  -0.00133  -0.00293  -2.57956
   D127       0.39289  -0.00001  -0.00198  -0.00144  -0.00343   0.38946
   D128       1.56797   0.00001  -0.00125  -0.00105  -0.00230   1.56566
   D129      -1.74570   0.00001  -0.00164  -0.00117  -0.00280  -1.74850
         Item               Value     Threshold  Converged?
 Maximum Force            0.000062     0.000450     YES
 RMS     Force            0.000008     0.000300     YES
 Maximum Displacement     0.012192     0.001800     NO 
 RMS     Displacement     0.002338     0.001200     NO 
 Predicted change in Energy=-2.217966D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384250   -2.648132    3.075852
      2          6           0       -3.306737   -2.986602    1.561935
      3          6           0       -2.046564   -2.478742    0.920622
      4          6           0       -1.807806   -1.442099    0.033187
      5          7           0       -0.775534   -2.998840    1.209982
      6          6           0        0.171977   -2.296564    0.526504
      7          7           0       -0.422284   -1.330064   -0.204055
      8          6           0       -2.046003    4.208473    2.700645
      9          6           0       -2.265438    4.431799    1.180296
     10          6           0       -1.319507    3.626159    0.329014
     11          6           0       -1.203365    2.261573    0.116627
     12          7           0       -0.279746    4.191040   -0.422715
     13          6           0        0.422042    3.204237   -1.050985
     14          7           0       -0.117176    2.005424   -0.743889
     15          6           0        5.226630    0.279561    2.435481
     16          6           0        5.696370   -0.008689    0.993570
     17          6           0        4.557574   -0.077463    0.012042
     18          6           0        3.197872    0.141862    0.158048
     19          7           0        4.720155   -0.407907   -1.343321
     20          6           0        3.507419   -0.385987   -1.968693
     21          7           0        2.549321   -0.052923   -1.080176
     22         30           0        0.526351    0.139063   -1.254383
     23          1           0       -4.328146   -3.017334    3.490267
     24          1           0       -3.340445   -1.565779    3.243794
     25          1           0       -2.570368   -3.117062    3.643621
     26          1           0       -4.162564   -2.542437    1.042413
     27          1           0       -3.388439   -4.073215    1.421954
     28          1           0       -2.529990   -0.800486   -0.446127
     29          1           0       -0.593643   -3.780737    1.830357
     30          1           0        1.230250   -2.498296    0.572402
     31          1           0       -2.203491    3.158505    2.974834
     32          1           0       -2.756848    4.815124    3.271655
     33          1           0       -1.033281    4.496357    3.006363
     34          1           0       -3.297611    4.166984    0.920864
     35          1           0       -2.153350    5.498569    0.946444
     36          1           0       -1.807774    1.471293    0.530046
     37          1           0       -0.084567    5.184655   -0.489197
     38          1           0        1.277922    3.378745   -1.683223
     39          1           0        4.712578    1.246120    2.505616
     40          1           0        4.555185   -0.505481    2.804611
     41          1           0        6.090613    0.317823    3.106135
     42          1           0        6.252781   -0.956877    0.972200
     43          1           0        6.402715    0.772239    0.676529
     44          1           0        2.663535    0.431520    1.048144
     45          1           0        5.605164   -0.628925   -1.788295
     46          1           0        3.361313   -0.605774   -3.014275
     47          8           0       -0.067880   -0.202580   -3.222267
     48          1           0       -0.305458   -1.089137   -3.559183
     49          1           0       -0.277713    0.489103   -3.880095
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553227   0.000000
     3  C    2.542266   1.502412   0.000000
     4  C    3.632837   2.639953   1.385343   0.000000
     5  N    3.226434   2.555584   1.403477   2.207685   0.000000
     6  C    4.389707   3.694553   2.260628   2.212015   1.363125
     7  N    4.611762   3.766021   2.285311   1.410144   2.215649
     8  C    6.996050   7.392916   6.920067   6.253082   7.468703
     9  C    7.414195   7.500841   6.918881   6.002330   7.578594
    10  C    7.153671   7.014113   6.176442   5.100313   6.705418
    11  C    6.133391   5.835789   4.881392   3.753599   5.389844
    12  N    8.285662   8.038660   7.029381   5.854492   7.389579
    13  C    8.109801   7.684896   6.502115   5.266506   6.710016
    14  N    6.849801   6.356920   5.157604   3.917587   5.412365
    15  C    9.117496   9.178739   7.924796   7.630100   6.948074
    16  C    9.682987   9.499839   8.127700   7.699977   7.132557
    17  C    8.892010   8.527171   7.085640   6.510049   6.197704
    18  C    7.721528   7.353103   5.912123   5.251793   5.172865
    19  N    9.498899   8.917465   7.429824   6.751192   6.590515
    20  C    8.835148   8.103163   6.601098   5.777067   5.939247
    21  N    7.695126   7.062623   5.568658   4.706798   4.997791
    22  Zn   6.466235   5.691572   4.266550   3.099387   4.196956
    23  H    1.094983   2.182357   3.478329   4.559044   4.221504
    24  H    1.096180   2.201936   2.811540   3.559814   3.573349
    25  H    1.097571   2.211939   2.845443   4.052436   3.026220
    26  H    2.179866   1.095274   2.120460   2.788220   3.421748
    27  H    2.183177   1.098635   2.143434   3.368953   2.833106
    28  H    4.067910   3.068346   2.217712   1.078406   3.263981
    29  H    3.259071   2.839645   2.152623   3.189552   1.014551
    30  H    5.251983   4.669247   3.295322   3.261301   2.163381
    31  H    5.926333   6.401232   6.001914   5.474981   6.562520
    32  H    7.492140   8.005776   7.696256   7.109234   8.320706
    33  H    7.521675   7.952964   7.350447   6.686174   7.711770
    34  H    7.148237   7.182259   6.762455   5.871057   7.602204
    35  H    8.509891   8.585293   7.978068   7.009017   8.612421
    36  H    5.092747   4.815029   3.976475   2.955456   4.637879
    37  H    9.216835   9.019921   8.035216   6.867046   8.386551
    38  H    8.983757   8.489275   7.220967   5.975643   7.298007
    39  H    9.002722   9.116791   7.878629   7.473609   7.058167
    40  H    8.227950   8.337267   7.143267   7.003263   6.097232
    41  H    9.928285  10.080375   8.877549   8.655943   7.857456
    42  H   10.007900   9.790401   8.437882   8.129590   7.322797
    43  H   10.641446  10.449224   9.056421   8.528178   8.126061
    44  H    7.083189   6.898673   5.538133   4.953127   4.860119
    45  H   10.418575   9.808398   8.325203   7.676664   7.437706
    46  H    9.314693   8.430477   6.945254   6.058569   6.378449
    47  O    7.526310   6.413233   5.124415   3.893806   5.288163
    48  H    7.478845   6.231685   5.003109   3.909827   5.158766
    49  H    8.238811   7.132405   5.914712   4.624337   6.190513
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349439   0.000000
     8  C    7.208455   6.461357   0.000000
     9  C    7.186049   6.205860   1.552252   0.000000
    10  C    6.110824   5.064911   2.547846   1.506161   0.000000
    11  C    4.778722   3.689550   3.343293   2.639937   1.385890
    12  N    6.572220   5.527270   3.588223   2.563315   1.401888
    13  C    5.727985   4.689355   4.601572   3.702441   2.261727
    14  N    4.494953   3.392637   4.520908   3.768927   2.285499
    15  C    5.985828   6.439586   8.270299   8.657231   7.647799
    16  C    5.997620   6.373245   8.980139   9.118288   7.929456
    17  C    4.941916   5.139522   8.318958   8.261462   6.953946
    18  C    3.903552   3.924692   7.106360   7.021133   5.707563
    19  N    5.267750   5.347240   9.134852   8.865094   7.453047
    20  C    4.582738   4.409965   8.587914   8.151875   6.684009
    21  N    3.642405   3.350987   7.319228   6.957324   5.521711
    22  Zn   3.037996   2.039958   6.230517   5.670037   4.251373
    23  H    5.436406   5.634772   7.618659   8.067237   7.948675
    24  H    4.500535   4.523151   5.942439   6.433087   6.287794
    25  H    4.232032   4.755234   7.404568   7.946461   7.617237
    26  H    4.372055   4.124710   7.266660   7.228974   6.829604
    27  H    4.078589   4.355097   8.486668   8.582237   8.047072
    28  H    3.238037   2.186659   5.935157   5.485622   4.654171
    29  H    2.118721   3.189671   8.166653   8.406142   7.592301
    30  H    1.078306   2.167607   7.761701   7.785601   6.638483
    31  H    6.433890   5.781460   1.096546   2.201245   2.828514
    32  H    8.166393   7.435999   1.095162   2.182247   3.484067
    33  H    7.331174   6.680365   1.096333   2.203837   2.829729
    34  H    7.346497   6.304799   2.176204   1.096728   2.134403
    35  H    8.145403   7.137959   2.180159   1.097839   2.140662
    36  H    4.256310   3.210310   3.501486   3.065432   2.218618
    37  H    7.554211   6.529695   3.869788   2.847841   2.150222
    38  H    6.189922   5.220298   5.563741   4.675902   3.294988
    39  H    6.089709   6.351838   7.381869   7.784454   6.840192
    40  H    5.254547   5.874283   8.112204   8.575314   7.596778
    41  H    6.965613   7.489373   9.028072   9.510900   8.577142
    42  H    6.242562   6.788176   9.926639  10.081725   8.874539
    43  H    6.947097   7.195534   9.342675   9.422474   8.240044
    44  H    3.731275   3.767420   6.259063   6.349367   5.156305
    45  H    6.136680   6.271486  10.104027   9.816814   8.398798
    46  H    5.056456   4.768389   9.223684   8.638975   7.141213
    47  O    4.300649   3.241361   7.645341   6.759385   5.370048
    48  H    4.287034   3.365795   8.383294   7.535577   6.195191
    49  H    5.232616   4.104087   7.763163   6.715911   5.351921
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.206083   0.000000
    13  C    2.212211   1.364188   0.000000
    14  N    1.409222   2.215062   1.349895   0.000000
    15  C    7.116902   7.334107   6.617647   6.453159   0.000000
    16  C    7.316383   7.440265   6.505508   6.393178   1.543649
    17  C    6.218557   6.465972   5.385370   5.173310   2.539323
    18  C    4.885262   5.369075   4.306407   3.908440   3.053117
    19  N    6.659254   6.855424   5.621994   5.439049   3.874077
    20  C    5.792203   6.138553   4.821975   4.511837   4.774452
    21  N    4.568576   5.142674   3.890406   3.385275   4.431520
    22  Zn   3.062129   4.214259   3.073685   2.039125   5.977245
    23  H    7.000898   9.146673   9.049597   7.803104  10.162472
    24  H    5.384693   7.480116   7.440059   6.248565   8.800763
    25  H    6.575569   8.671240   8.423340   7.176925   8.590101
    26  H    5.717732   7.909652   7.643637   6.343428   9.902590
    27  H    6.827003   9.020238   8.578840   7.234769   9.705325
    28  H    3.384204   5.475352   5.011801   3.712609   8.344778
    29  H    6.310163   8.290000   7.623884   6.350860   7.122344
    30  H    5.365312   6.929471   5.983934   4.881769   5.211393
    31  H    3.158178   4.038597   4.806530   4.417149   7.986609
    32  H    4.346048   4.491535   5.602278   5.566586   9.219894
    33  H    3.657015   3.524147   4.499957   4.594386   7.569264
    34  H    2.943341   3.303528   4.318668   4.190336   9.490459
    35  H    3.474077   2.663573   3.985765   4.382384   9.160752
    36  H    1.077390   3.261848   3.236485   2.183192   7.384698
    37  H    3.187968   1.014784   2.119980   3.189584   7.798878
    38  H    3.262562   2.162182   1.078289   2.171326   6.493147
    39  H    6.460402   6.493918   5.906973   5.870464   1.096998
    40  H    6.931287   7.473252   6.760954   6.381806   1.096990
    41  H    8.118955   8.248398   7.599061   7.497154   1.094398
    42  H    8.166060   8.433311   7.443498   7.231634   2.173236
    43  H    7.770718   7.586291   6.683365   6.785817   2.172514
    44  H    4.378325   4.996030   4.137462   3.663455   2.918434
    45  H    7.638048   7.728457   6.488568   6.385590   4.336925
    46  H    6.233820   6.556136   5.197115   4.906414   5.827784
    47  O    4.302277   5.214046   4.069507   3.319649   7.763660
    48  H    5.054214   6.141528   5.025273   4.187796   8.271235
    49  H    4.469034   5.065355   3.983148   3.487232   8.380227
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.504986   0.000000
    18  C    2.638797   1.384994   0.000000
    19  N    2.563870   1.404505   2.207645   0.000000
    20  C    3.702548   2.263034   2.213023   1.364661   0.000000
    21  N    3.769123   2.286180   1.411296   2.215351   1.348460
    22  Zn   5.639522   4.231012   3.021918   4.230257   3.110093
    23  H   10.759942   9.984834   8.816187  10.585104   9.905569
    24  H    9.442037   8.662448   7.428826   9.346420   8.686493
    25  H    9.220830   8.557750   7.486147   9.239093   8.711850
    26  H   10.179433   9.120228   7.884389   9.441962   8.517375
    27  H    9.961809   9.005166   7.921100   9.318290   8.523204
    28  H    8.388842   7.139064   5.836219   7.315988   6.240218
    29  H    7.381926   6.599662   5.706048   7.048735   6.540323
    30  H    5.130474   4.152773   3.318684   4.496572   4.013043
    31  H    8.738669   8.059878   6.797731   8.905202   8.343643
    32  H    9.995786   9.384203   8.184903  10.221724   9.682657
    33  H    8.344757   7.819428   6.706503   8.722017   8.319039
    34  H    9.916311   8.974699   7.679506   9.504774   8.682598
    35  H    9.589067   8.775063   7.612586   9.347435   8.670082
    36  H    7.662727   6.571501   5.192521   7.046613   6.159908
    37  H    7.911299   7.034956   6.051702   7.422374   6.791415
    38  H    6.177589   5.057214   4.189738   5.128668   4.384673
    39  H    2.197425   2.827333   3.004130   4.189293   4.912802
    40  H    2.197494   2.825182   3.043953   4.152358   4.888408
    41  H    2.173700   3.475612   4.134021   4.711953   5.737781
    42  H    1.099596   2.137522   3.347019   2.830538   4.063469
    43  H    1.099675   2.137308   3.307146   2.881587   4.089184
    44  H    3.065102   2.218097   1.077817   3.263959   3.237555
    45  H    2.851628   2.154708   3.190207   1.014935   2.119457
    46  H    4.676732   3.296778   3.263327   2.162797   1.078376
    47  O    7.144050   5.645461   4.712781   5.147609   3.793132
    48  H    7.610312   6.117696   5.254187   5.534519   4.190716
    49  H    7.725935   6.232954   5.339182   5.676137   4.329718
                   21         22         23         24         25
    21  N    0.000000
    22  Zn   2.039513   0.000000
    23  H    8.773610   7.486033   0.000000
    24  H    7.461554   6.171887   1.772939   0.000000
    25  H    7.610153   6.646989   1.767271   1.777458   0.000000
    26  H    7.466758   5.869553   2.498986   2.544763   3.103476
    27  H    7.594762   6.342843   2.505165   3.099781   2.553287
    28  H    5.173033   3.298068   4.862405   3.854611   4.700446
    29  H    5.678559   5.112225   4.157475   3.801153   2.763301
    30  H    3.232772   3.284552   6.299135   5.375609   4.925439
    31  H    7.024642   5.869867   6.551398   4.866607   6.321757
    32  H    8.413783   7.289030   7.991506   6.407596   7.943092
    33  H    7.087368   6.290661   8.218628   6.490676   7.793130
    34  H    7.483207   5.964774   7.699238   6.185662   7.810225
    35  H    7.552573   6.383474   9.149939   7.522768   9.037576
    36  H    4.888796   3.226014   5.938262   4.351703   5.597223
    37  H    5.892270   5.139721  10.055682   8.372833   9.600932
    38  H    3.708971   3.353252   9.955040   8.369774   9.240136
    39  H    4.384643   5.734776  10.043966   8.561709   8.565846
    40  H    4.395437   5.755203   9.257056   7.978601   7.635299
    41  H    5.495762   7.071568  10.946294   9.618303   9.332733
    42  H    4.329549   6.241054  11.069876   9.877291   9.468413
    43  H    4.314573   6.217795  11.723027  10.343420  10.219908
    44  H    2.185743   3.155109   8.169587   6.697601   6.835399
    45  H    3.189261   5.164224  11.499494  10.306480  10.126000
    46  H    2.169266   3.418920  10.356277   9.219468   9.263854
    47  O    3.385365   2.083843   8.433909   7.374139   7.867469
    48  H    3.920329   2.740892   8.342344   7.464504   7.818100
    49  H    4.015652   2.768287   9.111714   8.022011   8.652571
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.756873   0.000000
    28  H    2.813440   3.864895   0.000000
    29  H    3.858943   2.839582   4.220630   0.000000
    30  H    5.413437   4.953221   4.249631   2.560018   0.000000
    31  H    6.330320   7.490882   5.242441   7.214882   7.040004
    32  H    7.815322   9.100707   6.738579   8.980291   8.756086
    33  H    7.949474   9.027441   6.497413   8.371771   7.744218
    34  H    6.766037   8.255921   5.208999   8.444223   8.065291
    35  H    8.288784   9.662847   6.462137   9.450901   8.691289
    36  H    4.681622   5.834001   2.575945   5.545155   4.998902
    37  H    8.870392  10.013802   6.465592   9.274576   7.866606
    38  H    8.490487   9.324632   5.787622   8.191837   6.295215
    39  H    9.760239   9.751725   8.084317   7.340385   5.466679
    40  H    9.124345   8.817122   7.800899   6.179555   4.473172
    41  H   10.842863  10.581593   9.390632   7.943870   6.162261
    42  H   10.535575  10.142336   8.897931   7.455477   5.268931
    43  H   11.079082  10.949922   9.139313   8.426739   6.120591
    44  H    7.445810   7.553725   5.542868   5.381838   3.296128
    45  H   10.348090  10.151539   8.246914   7.839246   5.311056
    46  H    8.764480   8.789905   6.429677   7.013739   4.581192
    47  O    6.358370   6.897587   3.758514   6.213586   4.621143
    48  H    6.177705   6.574285   3.837053   6.031161   4.627539
    49  H    6.965155   7.655265   4.304407   7.137269   5.569850
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.771636   0.000000
    33  H    1.777704   1.772760   0.000000
    34  H    2.536320   2.497744   3.095962   0.000000
    35  H    3.097222   2.497582   2.549951   1.755878   0.000000
    36  H    2.996709   4.427005   3.985348   3.104691   4.063467
    37  H    4.538131   4.628353   3.686835   3.653434   2.537611
    38  H    5.819470   6.549303   5.346300   5.323353   4.814813
    39  H    7.190924   8.313659   6.620399   8.672140   8.225284
    40  H    7.689829   9.054987   7.502668   9.329889   9.192706
    41  H    8.768060   9.926262   8.259537  10.379316   9.973330
    42  H    9.615376  10.944264   9.325357  10.838200  10.598890
    43  H    9.221890  10.342978   8.636620  10.280093   9.778409
    44  H    5.902247   7.317140   5.833006   7.035989   6.991974
    45  H    9.899855  11.187673   9.660550  10.468988  10.257657
    46  H    9.000348  10.311690   9.032845   9.088774   9.130269
    47  O    7.366260   8.635909   7.861796   6.832993   7.364132
    48  H    8.021120   9.355745   8.650657   7.526660   8.192268
    49  H    7.604234   8.718262   8.003266   6.759867   7.204737
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.218692   0.000000
    38  H    4.249523   2.558004   0.000000
    39  H    6.816786   6.891557   5.821625   0.000000
    40  H    7.040492   8.046994   6.779994   1.783894   0.000000
    41  H    8.387565   8.645537   7.447764   1.766731   1.768130
    42  H    8.429950   8.945170   7.113235   3.094638   2.538370
    43  H    8.241497   7.931781   6.214966   2.535091   3.094296
    44  H    4.619757   5.701558   4.250461   2.643175   2.746177
    45  H    8.045948   8.237622   5.898940   4.769715   4.713012
    46  H    6.602718   7.195775   4.689202   5.977008   5.940945
    47  O    4.461943   6.040882   4.123801   7.600010   7.601825
    48  H    5.053172   6.988139   5.097871   8.210718   8.028971
    49  H    4.770233   5.795145   3.949213   8.139618   8.308513
                   41         42         43         44         45
    41  H    0.000000
    42  H    2.490951   0.000000
    43  H    2.491363   1.760609   0.000000
    44  H    3.999140   3.849169   3.773017   0.000000
    45  H    5.008737   2.854346   2.945286   4.221743   0.000000
    46  H    6.764727   4.937190   4.977055   4.250426   2.557035
    47  O    8.845707   7.623206   7.617052   5.108730   5.866982
    48  H    9.344288   7.972541   8.148960   5.688125   6.187349
    49  H    9.454751   8.263351   8.091422   5.739494   6.343017
                   46         47         48         49
    46  H    0.000000
    47  O    3.459074   0.000000
    48  H    3.738419   0.977721   0.000000
    49  H    3.897552   0.977339   1.610775   0.000000
 Stoichiometry    C15H26N6OZn(2+)
 Framework group  C1[X(C15H26N6OZn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.395388   -3.188720    1.828384
      2          6           0       -3.970979   -3.398771    0.349104
      3          6           0       -2.608615   -2.838196    0.054210
      4          6           0       -2.195708   -1.730545   -0.668141
      5          7           0       -1.426004   -3.380124    0.580987
      6          6           0       -0.362414   -2.622434    0.190101
      7          7           0       -0.794887   -1.598276   -0.574787
      8          6           0       -3.141302    3.675841    2.328171
      9          6           0       -3.015624    4.025990    0.821158
     10          6           0       -1.886145    3.295191    0.143863
     11          6           0       -1.698328    1.953330   -0.147387
     12          7           0       -0.714593    3.921751   -0.303550
     13          6           0        0.130233    2.991570   -0.834628
     14          7           0       -0.440908    1.770924   -0.756918
     15          6           0        4.078351   -0.213240    3.400323
     16          6           0        4.867490   -0.379100    2.084039
     17          6           0        3.981678   -0.365748    0.867427
     18          6           0        2.620154   -0.160150    0.718464
     19          7           0        4.452929   -0.581079   -0.438018
     20          6           0        3.412805   -0.507310   -1.318360
     21          7           0        2.272299   -0.250550   -0.646300
     22         30           0        0.337748   -0.045627   -1.258781
     23          1           0       -5.401135   -3.591908    1.986185
     24          1           0       -4.411862   -2.124280    2.089740
     25          1           0       -3.721946   -3.703280    2.525783
     26          1           0       -4.695696   -2.912964   -0.313015
     27          1           0       -3.997651   -4.469825    0.105934
     28          1           0       -2.803221   -1.051297   -1.244777
     29          1           0       -1.373838   -4.211282    1.160442
     30          1           0        0.661813   -2.826776    0.458332
     31          1           0       -3.336144    2.606471    2.472737
     32          1           0       -3.974569    4.232019    2.770564
     33          1           0       -2.229758    3.937534    2.878216
     34          1           0       -3.957029    3.783386    0.313503
     35          1           0       -2.874447    5.108692    0.706807
     36          1           0       -2.364988    1.130808    0.052089
     37          1           0       -0.528904    4.917537   -0.242592
     38          1           0        1.103318    3.219007   -1.239702
     39          1           0        3.542953    0.743751    3.430696
     40          1           0        3.356316   -1.026855    3.542032
     41          1           0        4.767405   -0.231019    4.250378
     42          1           0        5.432756   -1.321860    2.112105
     43          1           0        5.611817    0.426057    2.000465
     44          1           0        1.892842    0.053440    1.484680
     45          1           0        5.419778   -0.763488   -0.687063
     46          1           0        3.511218   -0.638556   -2.384186
     47          8           0        0.210645   -0.221042   -3.331334
     48          1           0        0.072780   -1.076281   -3.784654
     49          1           0        0.141497    0.523353   -3.960847
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1952558      0.1535925      0.1177329
 Standard basis: LANL2DZ (5D, 7F)
 There are   270 symmetry adapted cartesian basis functions of A   symmetry.
 There are   268 symmetry adapted basis functions of A   symmetry.
   268 basis functions,   693 primitive gaussians,   270 cartesian basis functions
    88 alpha electrons       88 beta electrons
       nuclear repulsion energy      2013.8799850327 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12812 LenP2D=   49810.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   268 RedAO= T EigKep=  1.62D-03  NBF=   268
 NBsUse=   268 1.00D-06 EigRej= -1.00D+00 NBFU=   268
 Initial guess from the checkpoint file:  "crystal_high_re_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000092   -0.000012   -0.000070 Ang=   0.01 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1056.09083313     A.U. after    8 cycles
            NFock=  8  Conv=0.39D-08     -V/T= 1.9603
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12812 LenP2D=   49810.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000000323   -0.000000014    0.000010903
      3        6          -0.000010924   -0.000004551   -0.000012841
      4        6           0.000010841    0.000030006    0.000023549
      5        7           0.000013499   -0.000011189   -0.000005999
      6        6          -0.000005044    0.000007370   -0.000002480
      7        7           0.000013266   -0.000023389    0.000005135
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000003543   -0.000009210    0.000004493
     10        6           0.000021212    0.000034103   -0.000025945
     11        6          -0.000006489   -0.000018111    0.000009221
     12        7          -0.000020851   -0.000004342    0.000012951
     13        6          -0.000002266   -0.000013633   -0.000024243
     14        7           0.000013104    0.000024001    0.000029927
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000000898    0.000004257   -0.000006845
     17        6           0.000002754    0.000007265   -0.000000950
     18        6          -0.000001839   -0.000007480   -0.000003169
     19        7           0.000007640    0.000001211   -0.000002164
     20        6          -0.000016120   -0.000013053   -0.000002066
     21        7           0.000009779    0.000023919    0.000016966
     22       30          -0.000004219   -0.000002017    0.000024300
     23        1           0.000001013    0.000000110   -0.000001482
     24        1           0.000001813    0.000001730    0.000000785
     25        1           0.000001421    0.000002983    0.000001204
     26        1          -0.000000293    0.000000811   -0.000003237
     27        1           0.000002364    0.000001809    0.000001562
     28        1          -0.000003329   -0.000011026   -0.000010420
     29        1          -0.000003881   -0.000000909   -0.000000469
     30        1          -0.000000293    0.000002696    0.000004376
     31        1           0.000001454   -0.000000814    0.000000465
     32        1          -0.000000284    0.000001474   -0.000000827
     33        1          -0.000001172   -0.000001068   -0.000000592
     34        1           0.000003490   -0.000003776    0.000002421
     35        1          -0.000003795    0.000000471   -0.000001455
     36        1          -0.000005114    0.000002229   -0.000012305
     37        1           0.000000199    0.000000365   -0.000000198
     38        1           0.000006525    0.000004276    0.000011709
     39        1           0.000000111   -0.000001983   -0.000001993
     40        1           0.000000607   -0.000001250    0.000000183
     41        1          -0.000000097   -0.000001933   -0.000000300
     42        1          -0.000002285   -0.000001740    0.000004847
     43        1           0.000002048   -0.000004685   -0.000001406
     44        1          -0.000001982   -0.000005042   -0.000001898
     45        1          -0.000000046    0.000001124    0.000000296
     46        1          -0.000001938    0.000003667   -0.000000403
     47        8          -0.000044636   -0.000062308   -0.000072377
     48        1           0.000003760    0.000013764   -0.000002358
     49        1           0.000024895    0.000026555    0.000026044
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000072377 RMS     0.000013186

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000055013 RMS     0.000006846
 Search for a local minimum.
 Step number  27 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   18   19   20   21   22
                                                     23   24   25   26   27
 DE= -5.11D-07 DEPred=-2.22D-07 R= 2.30D+00
 Trust test= 2.30D+00 RLast= 1.41D-02 DXMaxT set to 1.80D+00
 ITU=  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  0
     Eigenvalues ---    0.00042   0.00118   0.00213   0.00227   0.00232
     Eigenvalues ---    0.00236   0.00273   0.00651   0.00857   0.01023
     Eigenvalues ---    0.01300   0.01446   0.01473   0.01593   0.01839
     Eigenvalues ---    0.01854   0.01862   0.01932   0.01989   0.02010
     Eigenvalues ---    0.02047   0.02201   0.02267   0.02361   0.02390
     Eigenvalues ---    0.02935   0.03155   0.03832   0.04034   0.04044
     Eigenvalues ---    0.04173   0.04290   0.04687   0.04792   0.05306
     Eigenvalues ---    0.05308   0.05321   0.05351   0.05363   0.05370
     Eigenvalues ---    0.05546   0.05558   0.05568   0.05972   0.06382
     Eigenvalues ---    0.07235   0.09171   0.09412   0.09445   0.09452
     Eigenvalues ---    0.09904   0.11447   0.11535   0.11969   0.12833
     Eigenvalues ---    0.12893   0.12931   0.15154   0.15984   0.15990
     Eigenvalues ---    0.15997   0.15998   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16002   0.16004   0.16005
     Eigenvalues ---    0.16009   0.16012   0.16028   0.16045   0.16109
     Eigenvalues ---    0.16318   0.17221   0.17560   0.20282   0.21811
     Eigenvalues ---    0.22461   0.22726   0.22783   0.23037   0.23456
     Eigenvalues ---    0.23620   0.24347   0.24576   0.24768   0.25002
     Eigenvalues ---    0.25950   0.27406   0.27440   0.28073   0.31830
     Eigenvalues ---    0.31957   0.32251   0.33712   0.33720   0.33767
     Eigenvalues ---    0.33787   0.33842   0.33908   0.34021   0.34024
     Eigenvalues ---    0.34091   0.34106   0.34145   0.34207   0.34240
     Eigenvalues ---    0.34262   0.34412   0.35742   0.36115   0.36196
     Eigenvalues ---    0.36330   0.36347   0.36388   0.39199   0.39474
     Eigenvalues ---    0.40548   0.42752   0.42902   0.42967   0.45328
     Eigenvalues ---    0.45418   0.45516   0.45557   0.45577   0.46388
     Eigenvalues ---    0.48571   0.49442   0.49760   0.50567   0.53424
     Eigenvalues ---    0.54357   0.55047   0.553961000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    27   26   25   24   23
 RFO step:  Lambda=-3.45434480D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    1.74134   -0.70867   -0.14342    0.09110    0.01965
 Iteration  1 RMS(Cart)=  0.00269764 RMS(Int)=  0.00000273
 Iteration  2 RMS(Cart)=  0.00000412 RMS(Int)=  0.00000021
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000021
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39531   0.00000   0.00000   0.00000   0.00000  -6.39531
    Y1       -5.00424   0.00000   0.00000   0.00000   0.00000  -5.00424
    Z1        5.81252   0.00000   0.00000   0.00000   0.00000   5.81252
    X8       -3.86639   0.00000   0.00000   0.00000   0.00000  -3.86639
    Y8        7.95286   0.00000   0.00000   0.00000   0.00000   7.95286
    Z8        5.10348   0.00000   0.00000   0.00000   0.00000   5.10348
   X15        9.87690   0.00000   0.00000   0.00000   0.00000   9.87690
   Y15        0.52829  -0.00001   0.00000   0.00000   0.00000   0.52829
   Z15        4.60239  -0.00001   0.00000   0.00000   0.00000   4.60239
    R1        2.93517   0.00000   0.00003   0.00000   0.00004   2.93521
    R2        2.06922   0.00000   0.00001   0.00000   0.00001   2.06922
    R3        2.07148   0.00000  -0.00001   0.00001  -0.00001   2.07147
    R4        2.07411   0.00000   0.00000   0.00000  -0.00001   2.07410
    R5        2.83915   0.00000  -0.00001   0.00000  -0.00001   2.83913
    R6        2.06977   0.00000   0.00000   0.00000   0.00000   2.06977
    R7        2.07612   0.00000   0.00000  -0.00001  -0.00001   2.07611
    R8        2.61792   0.00000  -0.00005   0.00001  -0.00004   2.61788
    R9        2.65219   0.00001   0.00009   0.00000   0.00009   2.65227
   R10        2.66479  -0.00001   0.00000  -0.00003  -0.00003   2.66476
   R11        2.03789   0.00000   0.00000   0.00000   0.00000   2.03789
   R12        2.57593   0.00000  -0.00004   0.00001  -0.00004   2.57590
   R13        1.91722   0.00000   0.00000   0.00000   0.00000   1.91722
   R14        2.55007  -0.00001   0.00002   0.00000   0.00002   2.55009
   R15        2.03770   0.00000   0.00000   0.00000   0.00000   2.03770
   R16        3.85496   0.00000  -0.00012  -0.00003  -0.00014   3.85482
   R17        2.93333   0.00000   0.00005   0.00002   0.00007   2.93340
   R18        2.07217   0.00000  -0.00002   0.00000  -0.00002   2.07215
   R19        2.06956   0.00000   0.00001   0.00000   0.00001   2.06957
   R20        2.07177   0.00000   0.00001   0.00000   0.00001   2.07178
   R21        2.84623   0.00000  -0.00004  -0.00001  -0.00005   2.84618
   R22        2.07252   0.00000  -0.00002  -0.00001  -0.00003   2.07248
   R23        2.07462   0.00000   0.00000   0.00000   0.00000   2.07462
   R24        2.61895   0.00001  -0.00003   0.00001  -0.00002   2.61894
   R25        2.64918  -0.00002   0.00006  -0.00003   0.00004   2.64922
   R26        2.66304   0.00000  -0.00006   0.00000  -0.00006   2.66298
   R27        2.03597   0.00000   0.00002   0.00000   0.00001   2.03599
   R28        2.57794   0.00001  -0.00004   0.00002  -0.00002   2.57792
   R29        1.91766   0.00000   0.00000   0.00000   0.00000   1.91767
   R30        2.55093   0.00000   0.00007  -0.00001   0.00006   2.55099
   R31        2.03767   0.00000   0.00000   0.00000   0.00000   2.03768
   R32        3.85339   0.00002  -0.00013   0.00010  -0.00003   3.85336
   R33        2.91707   0.00001  -0.00002   0.00001  -0.00001   2.91706
   R34        2.07303   0.00000   0.00000   0.00000  -0.00001   2.07302
   R35        2.07301   0.00000   0.00001   0.00000   0.00001   2.07302
   R36        2.06811   0.00000   0.00000   0.00000   0.00000   2.06811
   R37        2.84401   0.00000   0.00000   0.00000   0.00000   2.84401
   R38        2.07793   0.00000   0.00001   0.00000   0.00001   2.07794
   R39        2.07809   0.00000   0.00000   0.00000   0.00000   2.07808
   R40        2.61726   0.00000  -0.00002   0.00001  -0.00001   2.61725
   R41        2.65413   0.00000   0.00003   0.00000   0.00003   2.65416
   R42        2.66696  -0.00001   0.00002  -0.00001   0.00001   2.66697
   R43        2.03678   0.00000   0.00001   0.00000   0.00000   2.03678
   R44        2.57884   0.00001  -0.00003   0.00001  -0.00002   2.57882
   R45        1.91795   0.00000   0.00000   0.00000   0.00000   1.91795
   R46        2.54822  -0.00001   0.00002  -0.00001   0.00001   2.54823
   R47        2.03783   0.00000   0.00000   0.00000   0.00000   2.03784
   R48        3.85412   0.00000   0.00007   0.00000   0.00007   3.85419
   R49        3.93789   0.00005  -0.00031   0.00011  -0.00020   3.93769
   R50        1.84763  -0.00001   0.00000  -0.00002  -0.00001   1.84761
   R51        1.84690   0.00000   0.00001   0.00000   0.00001   1.84692
    A1        1.91605   0.00000   0.00001   0.00000   0.00001   1.91605
    A2        1.94174   0.00000  -0.00005  -0.00001  -0.00005   1.94169
    A3        1.95422   0.00000  -0.00002  -0.00001  -0.00002   1.95419
    A4        1.88535   0.00000   0.00000   0.00000   0.00000   1.88535
    A5        1.87484   0.00000   0.00006   0.00003   0.00008   1.87492
    A6        1.88911   0.00000   0.00000  -0.00001  -0.00001   1.88910
    A7        1.96519   0.00000  -0.00004  -0.00004  -0.00008   1.96512
    A8        1.91236   0.00000  -0.00004   0.00000  -0.00003   1.91233
    A9        1.91347   0.00000   0.00003   0.00001   0.00004   1.91352
   A10        1.89214   0.00000   0.00013   0.00000   0.00013   1.89228
   A11        1.92018   0.00000  -0.00008   0.00001  -0.00006   1.92012
   A12        1.85724   0.00000  -0.00001   0.00001   0.00000   1.85724
   A13        2.30627   0.00000   0.00022  -0.00004   0.00019   2.30646
   A14        2.14878   0.00000  -0.00020   0.00002  -0.00017   2.14861
   A15        1.82688   0.00000  -0.00002   0.00001  -0.00002   1.82686
   A16        1.91406   0.00000   0.00003  -0.00001   0.00002   1.91407
   A17        2.23256   0.00000   0.00003  -0.00002   0.00001   2.23257
   A18        2.13641   0.00000  -0.00005   0.00002  -0.00002   2.13639
   A19        1.91262   0.00000   0.00000   0.00000   0.00000   1.91262
   A20        2.18222   0.00000  -0.00006  -0.00001  -0.00006   2.18215
   A21        2.18834   0.00001   0.00005   0.00001   0.00006   2.18840
   A22        1.91170   0.00000   0.00000  -0.00001  -0.00001   1.91169
   A23        2.17058   0.00000   0.00006  -0.00001   0.00005   2.17063
   A24        2.20090   0.00000  -0.00006   0.00002  -0.00004   2.20086
   A25        1.85949   0.00000   0.00000   0.00002   0.00001   1.85951
   A26        2.21523  -0.00001   0.00009   0.00012   0.00020   2.21544
   A27        2.20156   0.00001  -0.00009  -0.00015  -0.00024   2.20133
   A28        1.94160   0.00000  -0.00002  -0.00001  -0.00003   1.94157
   A29        1.91689   0.00000   0.00000   0.00000   0.00000   1.91688
   A30        1.94543   0.00000   0.00000   0.00001   0.00001   1.94544
   A31        1.88264   0.00000   0.00004   0.00002   0.00006   1.88270
   A32        1.89060   0.00000   0.00001  -0.00001   0.00000   1.89059
   A33        1.88465   0.00000  -0.00003  -0.00001  -0.00003   1.88462
   A34        1.96909   0.00000  -0.00006  -0.00001  -0.00006   1.96902
   A35        1.90709   0.00000   0.00000   0.00002   0.00002   1.90711
   A36        1.91134   0.00000   0.00001  -0.00001   0.00001   1.91135
   A37        1.90521   0.00000  -0.00002  -0.00003  -0.00004   1.90517
   A38        1.91266   0.00000   0.00006   0.00001   0.00007   1.91273
   A39        1.85493   0.00000   0.00001   0.00001   0.00001   1.85494
   A40        2.29952  -0.00002  -0.00003  -0.00004  -0.00007   2.29945
   A41        2.15718   0.00001   0.00006   0.00002   0.00009   2.15726
   A42        1.82597   0.00001  -0.00003   0.00001  -0.00002   1.82595
   A43        1.91468   0.00000   0.00004  -0.00001   0.00003   1.91471
   A44        2.23498   0.00000  -0.00009   0.00001  -0.00008   2.23490
   A45        2.13339   0.00000   0.00004   0.00000   0.00005   2.13344
   A46        1.91456   0.00000   0.00002   0.00000   0.00002   1.91458
   A47        2.18013   0.00000  -0.00003   0.00001  -0.00002   2.18010
   A48        2.18849   0.00000   0.00001   0.00000   0.00001   2.18850
   A49        1.90937   0.00000  -0.00003  -0.00001  -0.00003   1.90933
   A50        2.16674   0.00000   0.00010  -0.00002   0.00008   2.16682
   A51        2.20704   0.00001  -0.00008   0.00003  -0.00005   2.20699
   A52        1.86020   0.00000   0.00000   0.00001   0.00001   1.86021
   A53        2.16819   0.00000   0.00017   0.00008   0.00024   2.16843
   A54        2.25212   0.00000  -0.00015  -0.00008  -0.00023   2.25188
   A55        1.94641   0.00000   0.00001  -0.00001   0.00000   1.94641
   A56        1.94652   0.00000   0.00001   0.00000   0.00001   1.94653
   A57        1.91634   0.00000   0.00001   0.00000   0.00000   1.91635
   A58        1.89886   0.00000  -0.00001   0.00000  -0.00001   1.89885
   A59        1.87544   0.00000   0.00001   0.00002   0.00003   1.87547
   A60        1.87761   0.00000  -0.00003  -0.00001  -0.00004   1.87757
   A61        1.96868   0.00000   0.00000   0.00000   0.00000   1.96868
   A62        1.91045   0.00000   0.00000  -0.00002  -0.00002   1.91043
   A63        1.90939   0.00000   0.00003   0.00001   0.00004   1.90942
   A64        1.90796   0.00000  -0.00002   0.00000  -0.00002   1.90794
   A65        1.90759   0.00000   0.00000   0.00001   0.00001   1.90759
   A66        1.85640   0.00000   0.00000   0.00000  -0.00001   1.85639
   A67        2.30080   0.00000   0.00005  -0.00001   0.00004   2.30084
   A68        2.15619   0.00000  -0.00005   0.00001  -0.00004   2.15615
   A69        1.82620   0.00000   0.00000   0.00000  -0.00001   1.82619
   A70        1.91432   0.00000   0.00001   0.00000   0.00001   1.91433
   A71        2.23486   0.00000   0.00000   0.00001   0.00001   2.23487
   A72        2.13392   0.00000  -0.00001  -0.00001  -0.00002   2.13389
   A73        1.91302   0.00000   0.00000   0.00000   0.00000   1.91301
   A74        2.18372   0.00000  -0.00002   0.00000  -0.00001   2.18370
   A75        2.18645   0.00000   0.00002   0.00000   0.00002   2.18647
   A76        1.91073   0.00000   0.00001   0.00000   0.00001   1.91074
   A77        2.16694   0.00000   0.00001   0.00000   0.00001   2.16695
   A78        2.20552   0.00000  -0.00002  -0.00001  -0.00002   2.20549
   A79        1.86052   0.00001  -0.00001   0.00000  -0.00001   1.86051
   A80        2.11503   0.00001   0.00000  -0.00002  -0.00002   2.11502
   A81        2.30732  -0.00002   0.00001   0.00001   0.00002   2.30734
   A82        1.96438   0.00001   0.00002   0.00005   0.00008   1.96446
   A83        1.92782  -0.00001  -0.00029  -0.00003  -0.00032   1.92750
   A84        1.80858   0.00001   0.00076   0.00032   0.00108   1.80966
   A85        1.95822  -0.00001  -0.00027  -0.00013  -0.00040   1.95782
   A86        1.87180  -0.00001  -0.00055  -0.00025  -0.00080   1.87100
   A87        1.92632   0.00000   0.00042   0.00007   0.00048   1.92680
   A88        2.14524   0.00003   0.00085   0.00027   0.00112   2.14636
   A89        2.19053  -0.00006  -0.00085  -0.00033  -0.00118   2.18935
   A90        1.93652   0.00002  -0.00004   0.00009   0.00004   1.93656
    D1        3.11838   0.00000   0.00039   0.00011   0.00050   3.11889
    D2        1.01119   0.00000   0.00028   0.00013   0.00041   1.01159
    D3       -1.02101   0.00000   0.00030   0.00011   0.00040  -1.02061
    D4        1.03243   0.00000   0.00042   0.00011   0.00053   1.03295
    D5       -1.07477   0.00000   0.00030   0.00013   0.00043  -1.07434
    D6       -3.10697   0.00000   0.00032   0.00011   0.00043  -3.10654
    D7       -1.08405   0.00000   0.00046   0.00014   0.00060  -1.08345
    D8        3.09194   0.00000   0.00035   0.00016   0.00050   3.09244
    D9        1.05974   0.00000   0.00036   0.00014   0.00050   1.06024
   D10       -1.88581   0.00000   0.00171   0.00109   0.00281  -1.88301
   D11        1.19342   0.00000   0.00176   0.00089   0.00265   1.19606
   D12        0.23293   0.00000   0.00173   0.00107   0.00281   0.23574
   D13       -2.97102   0.00000   0.00178   0.00087   0.00265  -2.96838
   D14        2.25735   0.00000   0.00175   0.00109   0.00285   2.26019
   D15       -0.94661   0.00000   0.00180   0.00089   0.00269  -0.94392
   D16        3.08122   0.00000   0.00003  -0.00019  -0.00016   3.08106
   D17       -0.07882  -0.00001   0.00032  -0.00040  -0.00008  -0.07890
   D18       -0.00638   0.00000   0.00000  -0.00001  -0.00002  -0.00640
   D19        3.11676  -0.00001   0.00029  -0.00022   0.00006   3.11683
   D20       -3.09035   0.00000  -0.00007   0.00017   0.00010  -3.09025
   D21        0.05555   0.00000  -0.00004   0.00019   0.00015   0.05570
   D22        0.00345   0.00000  -0.00002   0.00001  -0.00001   0.00344
   D23       -3.13383   0.00000   0.00000   0.00003   0.00004  -3.13380
   D24        0.00706   0.00000   0.00003   0.00001   0.00004   0.00710
   D25       -3.01402   0.00000   0.00007   0.00014   0.00021  -3.01381
   D26       -3.11730   0.00000  -0.00024   0.00021  -0.00004  -3.11733
   D27        0.14480   0.00001  -0.00020   0.00034   0.00014   0.14494
   D28        0.00087   0.00000   0.00004  -0.00001   0.00004   0.00091
   D29       -3.13796   0.00000   0.00023  -0.00008   0.00015  -3.13780
   D30        3.13813   0.00000   0.00001  -0.00003  -0.00001   3.13812
   D31       -0.00069   0.00000   0.00020  -0.00010   0.00011  -0.00058
   D32       -0.00478   0.00000  -0.00004   0.00000  -0.00004  -0.00482
   D33        3.01753   0.00000  -0.00007  -0.00011  -0.00018   3.01735
   D34        3.13399   0.00000  -0.00023   0.00007  -0.00016   3.13383
   D35       -0.12689   0.00000  -0.00026  -0.00004  -0.00030  -0.12718
   D36        0.80850   0.00000   0.00112   0.00019   0.00131   0.80981
   D37        3.01222  -0.00001   0.00055   0.00004   0.00059   3.01281
   D38       -1.20786   0.00000   0.00132   0.00028   0.00160  -1.20626
   D39       -2.18990   0.00001   0.00116   0.00033   0.00149  -2.18841
   D40        0.01382   0.00000   0.00059   0.00017   0.00077   0.01458
   D41        2.07692   0.00000   0.00136   0.00042   0.00178   2.07870
   D42       -1.05839   0.00000   0.00008  -0.00005   0.00003  -1.05835
   D43        1.06432   0.00000   0.00002  -0.00007  -0.00005   1.06427
   D44        3.08952   0.00000   0.00004  -0.00006  -0.00002   3.08950
   D45       -3.14143   0.00000   0.00005  -0.00007  -0.00001  -3.14144
   D46       -1.01872   0.00000  -0.00001  -0.00009  -0.00010  -1.01881
   D47        1.00648   0.00000   0.00001  -0.00007  -0.00007   1.00642
   D48        1.05378   0.00000   0.00008  -0.00006   0.00002   1.05380
   D49       -3.10670   0.00000   0.00002  -0.00009  -0.00006  -3.10676
   D50       -1.08150   0.00000   0.00004  -0.00007  -0.00003  -1.08153
   D51        1.18040   0.00001   0.00235   0.00149   0.00384   1.18424
   D52       -1.92143   0.00001   0.00249   0.00169   0.00418  -1.91725
   D53       -0.94337   0.00000   0.00240   0.00149   0.00389  -0.93948
   D54        2.23798   0.00001   0.00254   0.00169   0.00423   2.24221
   D55       -2.96825   0.00000   0.00237   0.00149   0.00386  -2.96439
   D56        0.21311   0.00001   0.00251   0.00168   0.00419   0.21730
   D57       -3.10683   0.00000   0.00019   0.00025   0.00044  -3.10639
   D58        0.01748   0.00001  -0.00027   0.00039   0.00012   0.01760
   D59        0.00054   0.00000   0.00007   0.00008   0.00015   0.00069
   D60        3.12485   0.00001  -0.00039   0.00022  -0.00017   3.12468
   D61        3.10960   0.00000  -0.00009  -0.00025  -0.00034   3.10927
   D62       -0.03560   0.00000  -0.00018  -0.00015  -0.00034  -0.03593
   D63       -0.00133   0.00000   0.00002  -0.00010  -0.00008  -0.00141
   D64        3.13665   0.00000  -0.00007   0.00000  -0.00007   3.13658
   D65        0.00044   0.00000  -0.00013  -0.00003  -0.00017   0.00028
   D66        3.06952   0.00000   0.00001   0.00006   0.00007   3.06960
   D67       -3.12506  -0.00001   0.00030  -0.00017   0.00013  -3.12493
   D68       -0.05598   0.00000   0.00044  -0.00007   0.00037  -0.05561
   D69        0.00168   0.00000  -0.00010   0.00008  -0.00002   0.00165
   D70       -3.13078   0.00001  -0.00007   0.00011   0.00004  -3.13073
   D71       -3.13629   0.00000  -0.00001  -0.00001  -0.00003  -3.13631
   D72        0.01445   0.00000   0.00002   0.00002   0.00004   0.01449
   D73       -0.00129   0.00000   0.00014  -0.00003   0.00011  -0.00117
   D74       -3.06569  -0.00001  -0.00003  -0.00014  -0.00017  -3.06585
   D75        3.13090   0.00000   0.00011  -0.00006   0.00005   3.13095
   D76        0.06650  -0.00001  -0.00006  -0.00017  -0.00024   0.06627
   D77       -0.12492  -0.00001  -0.00195  -0.00112  -0.00307  -0.12798
   D78       -2.31217   0.00000  -0.00137  -0.00101  -0.00238  -2.31455
   D79        1.85300   0.00000  -0.00135  -0.00085  -0.00220   1.85080
   D80        2.92717  -0.00001  -0.00176  -0.00099  -0.00275   2.92441
   D81        0.73991   0.00000  -0.00118  -0.00089  -0.00207   0.73784
   D82       -1.37810   0.00001  -0.00116  -0.00072  -0.00189  -1.37999
   D83       -1.06600   0.00000   0.00005   0.00005   0.00010  -1.06590
   D84        3.08885   0.00000   0.00008   0.00006   0.00014   3.08899
   D85        1.06109   0.00000   0.00007   0.00007   0.00014   1.06123
   D86        1.06089   0.00000   0.00005   0.00005   0.00010   1.06099
   D87       -1.06744   0.00000   0.00008   0.00006   0.00014  -1.06730
   D88       -3.09520   0.00000   0.00007   0.00007   0.00014  -3.09506
   D89        3.14042   0.00000   0.00003   0.00004   0.00006   3.14049
   D90        1.01209   0.00000   0.00006   0.00005   0.00011   1.01219
   D91       -1.01567   0.00000   0.00004   0.00006   0.00010  -1.01557
   D92        0.07189   0.00000  -0.00110  -0.00060  -0.00170   0.07019
   D93       -3.07118   0.00000  -0.00104  -0.00058  -0.00162  -3.07280
   D94        2.20162  -0.00001  -0.00111  -0.00063  -0.00174   2.19988
   D95       -0.94145   0.00000  -0.00105  -0.00061  -0.00166  -0.94311
   D96       -2.05622   0.00000  -0.00113  -0.00062  -0.00176  -2.05798
   D97        1.08389   0.00000  -0.00107  -0.00060  -0.00167   1.08222
   D98       -3.14140   0.00000   0.00002   0.00004   0.00006  -3.14134
   D99        0.01481   0.00000   0.00019   0.00001   0.00019   0.01500
   D100       0.00146   0.00000  -0.00003   0.00002  -0.00001   0.00145
   D101      -3.12551   0.00000   0.00013  -0.00001   0.00012  -3.12539
   D102       3.14131   0.00000   0.00003  -0.00019  -0.00016   3.14115
   D103      -0.00038   0.00000  -0.00004  -0.00009  -0.00013  -0.00052
   D104      -0.00142   0.00000   0.00008  -0.00018  -0.00010  -0.00152
   D105       3.14007   0.00000   0.00001  -0.00008  -0.00007   3.14000
   D106      -0.00099   0.00000  -0.00003   0.00014   0.00011  -0.00088
   D107       3.11683   0.00000  -0.00012  -0.00016  -0.00028   3.11655
   D108       3.12698   0.00000  -0.00018   0.00017  -0.00001   3.12697
   D109      -0.03838   0.00000  -0.00027  -0.00013  -0.00040  -0.03878
   D110       0.00086   0.00000  -0.00010   0.00027   0.00017   0.00103
   D111      -3.13982   0.00000  -0.00017   0.00001  -0.00016  -3.13997
   D112      -3.14063   0.00000  -0.00003   0.00017   0.00014  -3.14049
   D113       0.00188   0.00000  -0.00010  -0.00008  -0.00019   0.00169
   D114       0.00008   0.00000   0.00008  -0.00025  -0.00017  -0.00010
   D115      -3.11406   0.00000   0.00018   0.00010   0.00028  -3.11379
   D116       3.14072   0.00000   0.00015   0.00002   0.00017   3.14089
   D117       0.02658   0.00000   0.00025   0.00036   0.00062   0.02720
   D118      -1.16070   0.00000   0.00032  -0.00023   0.00010  -1.16060
   D119       1.04647   0.00001  -0.00008  -0.00028  -0.00036   1.04611
   D120       3.13289  -0.00001  -0.00067  -0.00064  -0.00131   3.13158
   D121       1.95014   0.00000   0.00021  -0.00061  -0.00040   1.94974
   D122      -2.12588   0.00000  -0.00020  -0.00066  -0.00086  -2.12674
   D123      -0.03945  -0.00001  -0.00079  -0.00102  -0.00181  -0.04127
   D124      -0.49848   0.00000  -0.00308  -0.00057  -0.00365  -0.50213
   D125       2.47054   0.00001  -0.00348  -0.00033  -0.00381   2.46673
   D126      -2.57956  -0.00001  -0.00323  -0.00067  -0.00390  -2.58346
   D127       0.38946   0.00000  -0.00362  -0.00044  -0.00407   0.38540
   D128       1.56566   0.00000  -0.00280  -0.00039  -0.00319   1.56247
   D129      -1.74850   0.00001  -0.00320  -0.00016  -0.00335  -1.75185
         Item               Value     Threshold  Converged?
 Maximum Force            0.000055     0.000450     YES
 RMS     Force            0.000007     0.000300     YES
 Maximum Displacement     0.013862     0.001800     NO 
 RMS     Displacement     0.002698     0.001200     NO 
 Predicted change in Energy=-1.623922D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384250   -2.648132    3.075852
      2          6           0       -3.304834   -2.990655    1.562927
      3          6           0       -2.045172   -2.481941    0.921301
      4          6           0       -1.807161   -1.445512    0.033449
      5          7           0       -0.773697   -3.000853    1.211054
      6          6           0        0.173288   -2.298099    0.527376
      7          7           0       -0.421717   -1.332402   -0.203656
      8          6           0       -2.046003    4.208473    2.700645
      9          6           0       -2.266415    4.429552    1.180070
     10          6           0       -1.319778    3.624039    0.329500
     11          6           0       -1.204526    2.259578    0.115893
     12          7           0       -0.278004    4.188703   -0.419636
     13          6           0        0.424110    3.201892   -1.047506
     14          7           0       -0.116831    2.003256   -0.742613
     15          6           0        5.226630    0.279561    2.435481
     16          6           0        5.696160   -0.011069    0.993987
     17          6           0        4.557386   -0.079618    0.012419
     18          6           0        3.197713    0.139901    0.158334
     19          7           0        4.719998   -0.410125   -1.342943
     20          6           0        3.507289   -0.388167   -1.968348
     21          7           0        2.549197   -0.054811   -1.079926
     22         30           0        0.526172    0.137008   -1.254113
     23          1           0       -4.327485   -3.018579    3.490668
     24          1           0       -3.343345   -1.565197    3.240723
     25          1           0       -2.569502   -3.113318    3.645450
     26          1           0       -4.161226   -2.549773    1.041542
     27          1           0       -3.384076   -4.077818    1.425866
     28          1           0       -2.529803   -0.804672   -0.446211
     29          1           0       -0.591287   -3.782345    1.831788
     30          1           0        1.231723   -2.498962    0.573346
     31          1           0       -2.201956    3.158649    2.976218
     32          1           0       -2.757389    4.814939    3.271189
     33          1           0       -1.033530    4.498102    3.005555
     34          1           0       -3.298309    4.162971    0.921409
     35          1           0       -2.155893    5.496173    0.944794
     36          1           0       -1.810450    1.469480    0.527459
     37          1           0       -0.081791    5.182207   -0.484734
     38          1           0        1.281423    3.376159   -1.677868
     39          1           0        4.713707    1.246807    2.504337
     40          1           0        4.554227   -0.504219    2.805561
     41          1           0        6.090590    0.317625    3.106177
     42          1           0        6.251334   -0.960014    0.973865
     43          1           0        6.403561    0.768529    0.676033
     44          1           0        2.663364    0.429760    1.048361
     45          1           0        5.605015   -0.631224   -1.787862
     46          1           0        3.361207   -0.607847   -3.013958
     47          8           0       -0.068678   -0.201803   -3.222189
     48          1           0       -0.303979   -1.087859   -3.561986
     49          1           0       -0.281142    0.491598   -3.877368
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553246   0.000000
     3  C    2.542212   1.502405   0.000000
     4  C    3.631766   2.640037   1.385322   0.000000
     5  N    3.227519   2.555498   1.403522   2.207688   0.000000
     6  C    4.390140   3.694500   2.260650   2.212024   1.363106
     7  N    4.611174   3.766030   2.285295   1.410130   2.215631
     8  C    6.996050   7.396384   6.922984   6.256079   7.470744
     9  C    7.411960   7.502291   6.919873   6.003502   7.578924
    10  C    7.151547   7.015409   6.177331   5.101523   6.705560
    11  C    6.131735   5.836964   4.882352   3.754684   5.390466
    12  N    8.283086   8.039616   7.029828   5.855594   7.388814
    13  C    8.107310   7.685507   6.502270   5.267390   6.708940
    14  N    6.847782   6.357517   5.157916   3.918352   5.411967
    15  C    9.117496   9.178319   7.924502   7.630194   6.947249
    16  C    9.682052   9.498396   8.126421   7.699356   7.130566
    17  C    8.891090   8.526002   7.084560   6.509498   6.196030
    18  C    7.720576   7.352304   5.911346   5.251466   5.171523
    19  N    9.498067   8.916341   7.428778   6.750577   6.589040
    20  C    8.834292   8.102336   6.600286   5.776551   5.938144
    21  N    7.694258   7.062119   5.568132   4.706539   4.996937
    22  Zn   6.465060   5.691625   4.266512   3.099456   4.196770
    23  H    1.094986   2.182380   3.478302   4.558392   4.222128
    24  H    1.096177   2.201911   2.811653   3.558201   3.575438
    25  H    1.097568   2.211936   2.845092   4.050839   3.027185
    26  H    2.179859   1.095275   2.120553   2.788775   3.421631
    27  H    2.183222   1.098630   2.143379   3.369647   2.831974
    28  H    4.066122   3.068522   2.217698   1.078406   3.263992
    29  H    3.261101   2.839436   2.152630   3.189539   1.014551
    30  H    5.252809   4.669194   3.295360   3.261297   2.163394
    31  H    5.926757   6.405284   6.005291   5.478508   6.564693
    32  H    7.491898   8.009067   7.698940   7.111901   8.322607
    33  H    7.523263   7.957480   7.354491   6.690177   7.715055
    34  H    7.144237   7.182336   6.762041   5.870866   7.601179
    35  H    8.507642   8.586525   7.978917   7.009933   8.612829
    36  H    5.091747   4.816449   3.977931   2.956558   4.639616
    37  H    9.214023   9.020898   8.035606   6.868193   8.385517
    38  H    8.981005   8.489572   7.220751   5.976326   7.296278
    39  H    9.004116   9.118077   7.879848   7.474998   7.058810
    40  H    8.227323   8.336146   7.142400   7.002706   6.096097
    41  H    9.928204  10.079699   8.877042   8.655911   7.856349
    42  H   10.005627   9.787279   8.435107   8.127695   7.319312
    43  H   10.641145  10.448491   9.055760   8.528238   8.124501
    44  H    7.082216   6.898072   5.537549   4.953007   4.858905
    45  H   10.417799   9.807146   8.324066   7.675975   7.436169
    46  H    9.313955   8.429813   6.944597   6.058085   6.377667
    47  O    7.526146   6.414650   5.125824   3.894652   5.290121
    48  H    7.482207   6.236224   5.007502   3.913390   5.163534
    49  H    8.236168   7.132013   5.914471   4.623378   6.191273
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349448   0.000000
     8  C    7.209981   6.463324   0.000000
     9  C    7.186060   6.206265   1.552290   0.000000
    10  C    6.110657   5.065282   2.547802   1.506135   0.000000
    11  C    4.779133   3.690152   3.344730   2.639862   1.385881
    12  N    6.571081   5.527196   3.586414   2.563366   1.401907
    13  C    5.726524   4.689065   4.600358   3.702455   2.261747
    14  N    4.494296   3.392645   4.521140   3.768864   2.285486
    15  C    5.985104   6.439511   8.270299   8.657033   7.646970
    16  C    5.995861   6.372495   8.980997   9.119011   7.929624
    17  C    4.940360   5.138835   8.319797   8.261978   6.954040
    18  C    3.902203   3.924155   7.107262   7.021520   5.707560
    19  N    5.266414   5.346569   9.135689   8.865553   7.453216
    20  C    4.581708   4.409399   8.588809   8.152215   6.684196
    21  N    3.641526   3.350585   7.320120   6.957529   5.521719
    22  Zn   3.037759   2.039882   6.231615   5.670073   4.251441
    23  H    5.436648   5.634381   7.619683   8.066072   7.947557
    24  H    4.501789   4.522593   5.942225   6.429859   6.284760
    25  H    4.232004   4.753973   7.401035   7.941338   7.612445
    26  H    4.372152   4.125098   7.273285   7.233289   6.833504
    27  H    4.077930   4.355252   8.489883   8.583993   8.048723
    28  H    3.238039   2.186632   5.938719   5.487373   4.656111
    29  H    2.118737   3.189672   8.168493   8.406310   7.592239
    30  H    1.078305   2.167592   7.762639   7.785203   6.637827
    31  H    6.435426   5.783631   1.096537   2.201249   2.828417
    32  H    8.167783   7.437722   1.095167   2.182282   3.484035
    33  H    7.333903   6.683422   1.096338   2.203883   2.829699
    34  H    7.345248   6.303941   2.176240   1.096711   2.134335
    35  H    8.145552   7.138329   2.180197   1.097839   2.140692
    36  H    4.257919   3.211488   3.504326   3.065262   2.218574
    37  H    7.552776   6.529524   3.866901   2.847920   2.150227
    38  H    6.187752   5.219630   5.562004   4.675961   3.295029
    39  H    6.090168   6.352805   7.382661   7.784963   6.839889
    40  H    5.253642   5.873780   8.110703   8.573533   7.594559
    41  H    6.964675   7.489174   9.028140   9.510908   8.576472
    42  H    6.239589   6.786371   9.926773  10.081766   8.874147
    43  H    6.945690   7.195289   9.344913   9.424735   8.241601
    44  H    3.730030   3.767026   6.259940   6.349678   5.156122
    45  H    6.135346   6.270794  10.104823   9.817306   8.399003
    46  H    5.055772   4.767944   9.224508   8.639178   7.141372
    47  O    4.302587   3.242597   7.644626   6.757173   5.368130
    48  H    4.291311   3.369279   8.384886   7.535255   6.194957
    49  H    5.233612   4.104010   7.758876   6.710177   5.346839
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.206073   0.000000
    13  C    2.212218   1.364177   0.000000
    14  N    1.409189   2.215055   1.349928   0.000000
    15  C    7.117635   7.330354   6.613276   6.451665   0.000000
    16  C    7.317538   7.438216   6.502717   6.392507   1.543642
    17  C    6.219499   6.464227   5.382910   5.172691   2.539316
    18  C    4.886158   5.367258   4.303802   3.907684   3.053098
    19  N    6.659992   6.854322   5.620374   5.438724   3.874123
    20  C    5.792738   6.137971   4.821044   4.511715   4.774485
    21  N    4.569115   5.141639   3.888851   3.384837   4.431539
    22  Zn   3.062276   4.214177   3.073536   2.039109   5.977268
    23  H    7.000066   9.145145   9.048035   7.801865  10.162296
    24  H    5.382194   7.476758   7.436919   6.245895   8.803182
    25  H    6.571829   8.665760   8.418279   7.172867   8.588092
    26  H    5.720905   7.913375   7.646638   6.345897   9.903537
    27  H    6.828547   9.021581   8.579862   7.235789   9.703110
    28  H    3.385550   5.477691   5.013952   3.714129   8.345177
    29  H    6.310720   8.288827   7.622397   6.350261   7.121214
    30  H    5.365470   6.927492   5.981566   4.880605   5.210281
    31  H    3.159851   4.036636   4.805044   4.417282   7.985327
    32  H    4.347085   4.490179   5.601337   5.566750   9.220229
    33  H    3.659287   3.521148   4.498020   4.594928   7.570382
    34  H    2.942055   3.304739   4.319340   4.189885   9.489356
    35  H    3.473864   2.664135   3.986151   4.382418   9.161705
    36  H    1.077397   3.261832   3.236514   2.183196   7.387622
    37  H    3.187954   1.014785   2.119975   3.189586   7.793775
    38  H    3.262557   2.162219   1.078291   2.171332   6.486387
    39  H    6.461877   6.490112   5.902422   5.869326   1.096994
    40  H    6.930809   7.468324   6.755683   6.379321   1.096994
    41  H    8.119834   8.244732   7.594807   7.495773   1.094399
    42  H    8.166501   8.431097   7.440696   7.230545   2.173220
    43  H    7.773028   7.585604   6.681742   6.786208   2.172536
    44  H    4.379304   4.993627   4.134203   3.662370   2.918389
    45  H    7.638774   7.727461   6.487117   6.385339   4.336972
    46  H    6.234101   6.556009   5.196883   4.906487   5.827837
    47  O    4.300155   5.212932   4.069057   3.318570   7.764099
    48  H    5.054018   6.141428   5.025404   4.187944   8.272067
    49  H    4.463689   5.062065   3.981356   3.484078   8.380488
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.504985   0.000000
    18  C    2.638815   1.384987   0.000000
    19  N    2.563860   1.404522   2.207648   0.000000
    20  C    3.702538   2.263039   2.213023   1.364653   0.000000
    21  N    3.769139   2.286188   1.411302   2.215356   1.348466
    22  Zn   5.639562   4.231042   3.021945   4.230298   3.110144
    23  H   10.758810   9.983819   8.815274  10.584176   9.904726
    24  H    9.443293   8.663166   7.429261   9.346747   8.686254
    25  H    9.218209   8.555395   7.483594   9.237323   8.710256
    26  H   10.179162   9.120030   7.884693   9.441398   8.516930
    27  H    9.958698   9.002791   7.919327   9.316345   8.522037
    28  H    8.388710   7.138928   5.836278   7.315697   6.239941
    29  H    7.379460   6.597660   5.704470   7.047023   6.539098
    30  H    5.128134   4.150651   3.316768   4.494827   4.011716
    31  H    8.738226   8.059726   6.797774   8.905321   8.344106
    32  H    9.996924   9.385212   8.185907  10.222662   9.683555
    33  H    8.346722   7.821300   6.708502   8.723716   8.320720
    34  H    9.916065   8.974283   7.678911   9.504406   8.682149
    35  H    9.590979   8.776496   7.613755   9.348582   8.670841
    36  H    7.665434   6.573759   5.194779   7.048267   6.161027
    37  H    7.908315   7.032490   6.049258   7.420773   6.790557
    38  H    6.172684   5.052860   4.185352   5.125614   4.382808
    39  H    2.197413   2.827277   3.004531   4.188917   4.912586
    40  H    2.197501   2.825232   3.043490   4.152881   4.888738
    41  H    2.173698   3.475609   4.134018   4.711986   5.737805
    42  H    1.099600   2.137507   3.346566   2.831072   4.063670
    43  H    1.099674   2.137311   3.307665   2.880950   4.088899
    44  H    3.065150   2.218098   1.077819   3.263967   3.237553
    45  H    2.851592   2.154718   3.190206   1.014935   2.119460
    46  H    4.676727   3.296791   3.263326   2.162799   1.078378
    47  O    7.144640   5.646068   4.713174   5.148435   3.793993
    48  H    7.610390   6.117662   5.254524   5.533880   4.189870
    49  H    7.727284   6.234428   5.339758   5.678716   4.332499
                   21         22         23         24         25
    21  N    0.000000
    22  Zn   2.039551   0.000000
    23  H    8.772856   7.485229   0.000000
    24  H    7.461322   6.170430   1.772942   0.000000
    25  H    7.608201   6.644812   1.767325   1.777446   0.000000
    26  H    7.466943   5.870308   2.499128   2.544546   3.103466
    27  H    7.593899   6.343270   2.505079   3.099779   2.553497
    28  H    5.173020   3.298250   4.861281   3.851458   4.698203
    29  H    5.677607   5.112027   4.158654   3.804559   2.765918
    30  H    3.231551   3.284165   6.299648   5.377551   4.925908
    31  H    7.025104   5.871005   6.552913   4.866975   6.318269
    32  H    8.414660   7.289936   7.992332   6.407059   7.939309
    33  H    7.089154   6.292582   8.221069   6.492622   7.791174
    34  H    7.482536   5.963885   7.696424   6.180061   7.803585
    35  H    7.553197   6.383520   9.148677   7.519593   9.032605
    36  H    4.890161   3.226342   5.937908   4.349808   5.594646
    37  H    5.890900   5.139611  10.053986   8.369243   9.594939
    38  H    3.706257   3.352920   9.953205   8.366482   9.234753
    39  H    4.384775   5.735246  10.045373   8.565379   8.564926
    40  H    4.395352   5.754768   9.256143   7.980393   7.632845
    41  H    5.495784   7.071599  10.945976   9.620928   9.330562
    42  H    4.329350   6.240579  11.067222   9.877386   9.464736
    43  H    4.314789   6.218359  11.722615  10.345341  10.217731
    44  H    2.185737   3.155104   8.168713   6.698272   6.832361
    45  H    3.189271   5.164274  11.498561  10.306897  10.124446
    46  H    2.169260   3.418960  10.355567   9.218925   9.262743
    47  O    3.385878   2.083738   8.434105   7.372349   7.867370
    48  H    3.920258   2.741482   8.346029   7.466086   7.821906
    49  H    4.016848   2.767482   9.109457   8.017152   8.650134
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.756869   0.000000
    28  H    2.814307   3.866256   0.000000
    29  H    3.858521   2.837560   4.220623   0.000000
    30  H    5.413472   4.952289   4.249610   2.560100   0.000000
    31  H    6.337806   7.494495   5.246752   7.216742   7.040774
    32  H    7.821832   9.103795   6.741727   8.982046   8.756969
    33  H    7.956907   9.031439   6.501764   8.374910   7.746349
    34  H    6.769046   8.256660   5.209458   8.443032   8.063726
    35  H    8.292645   9.664428   6.463386   9.451225   8.691151
    36  H    4.684530   5.835748   2.576290   5.547008   5.000545
    37  H    8.874391  10.015166   6.468151   9.273028   7.864172
    38  H    8.493191   9.325332   5.789800   8.189561   6.291858
    39  H    9.763105   9.751350   8.085959   7.340821   5.466601
    40  H    9.124427   8.814239   7.800498   6.178240   4.472228
    41  H   10.843635  10.578878   9.390964   7.942374   6.160925
    42  H   10.533438  10.137363   8.896579   7.451378   5.265479
    43  H   11.079686  10.947473   9.139989   8.424614   6.118411
    44  H    7.446656   7.551973   5.543154   5.380366   3.294336
    45  H   10.347262  10.149424   8.246538   7.837448   5.309373
    46  H    8.763855   8.789287   6.429314   7.012909   4.580368
    47  O    6.359349   6.900708   3.758543   6.215793   4.623209
    48  H    6.181263   6.580692   3.839602   6.036190   4.631475
    49  H    6.964242   7.657157   4.302283   7.138434   5.571451
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.771669   0.000000
    33  H    1.777700   1.772748   0.000000
    34  H    2.536315   2.497824   3.095998   0.000000
    35  H    3.097229   2.497597   2.550016   1.755873   0.000000
    36  H    3.000498   4.429090   3.989626   3.102226   4.062974
    37  H    4.535204   4.626085   3.681837   3.655416   2.538509
    38  H    5.817367   6.547920   5.343428   5.324402   4.815388
    39  H    7.190564   8.314860   6.622150   8.671912   8.226828
    40  H    7.687114   9.053727   7.502416   9.327111   9.192000
    41  H    8.766678   9.926721   8.260727  10.378407   9.974640
    42  H    9.614100  10.944627   9.326738  10.837131  10.600221
    43  H    9.222714  10.345592   8.639833  10.281474   9.781979
    44  H    5.902102   7.318150   5.835156   7.035234   6.993176
    45  H    9.899919  11.188587   9.662149  10.468698  10.258855
    46  H    9.000971  10.312463   9.034322   9.088287   9.130673
    47  O    7.366394   8.634861   7.861606   6.830166   7.361192
    48  H    8.023917   9.357056   8.652618   7.525825   8.190856
    49  H    7.600943   8.713492   7.999550   6.753557   7.198174
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.218665   0.000000
    38  H    4.249538   2.558072   0.000000
    39  H    6.820722   6.886124   5.814254   0.000000
    40  H    7.042325   8.040779   6.772718   1.783890   0.000000
    41  H    8.390649   8.640433   7.441089   1.766748   1.768109
    42  H    8.431731   8.942196   7.108734   3.094625   2.538313
    43  H    8.245204   7.930178   6.211029   2.535163   3.094320
    44  H    4.622485   5.698421   4.245392   2.644114   2.745074
    45  H    8.047534   8.236133   5.896157   4.769109   4.713791
    46  H    6.603254   7.195550   4.688597   5.976669   5.941451
    47  O    4.459464   6.039983   4.124259   7.600183   7.602399
    48  H    5.053018   6.988031   5.098123   8.211462   8.030470
    49  H    4.764194   5.792368   3.949696   8.139104   8.308669
                   41         42         43         44         45
    41  H    0.000000
    42  H    2.490975   0.000000
    43  H    2.491358   1.760608   0.000000
    44  H    3.999133   3.848448   3.773919   0.000000
    45  H    5.008764   2.855340   2.944106   4.221748   0.000000
    46  H    6.764768   4.937569   4.976582   4.250417   2.557056
    47  O    8.846164   7.623930   7.617582   5.108867   5.867921
    48  H    9.345069   7.972604   8.148502   5.688900   6.186457
    49  H    9.455112   8.265282   8.092923   5.739055   6.346150
                   46         47         48         49
    46  H    0.000000
    47  O    3.460107   0.000000
    48  H    3.736889   0.977713   0.000000
    49  H    3.901406   0.977346   1.610799   0.000000
 Stoichiometry    C15H26N6OZn(2+)
 Framework group  C1[X(C15H26N6OZn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.394789   -3.187492    1.828633
      2          6           0       -3.968626   -3.401882    0.350460
      3          6           0       -2.606840   -2.840173    0.055091
      4          6           0       -2.194824   -1.732759   -0.668091
      5          7           0       -1.423779   -3.380560    0.582560
      6          6           0       -0.360844   -2.622213    0.191233
      7          7           0       -0.794163   -1.599083   -0.574567
      8          6           0       -3.142313    3.677471    2.326939
      9          6           0       -3.017580    4.025105    0.819227
     10          6           0       -1.887406    3.294492    0.142945
     11          6           0       -1.699869    1.952838   -0.149392
     12          7           0       -0.714624    3.920799   -0.301651
     13          6           0        0.130646    2.990662   -0.832069
     14          7           0       -0.441392    1.770258   -0.756610
     15          6           0        4.078257   -0.209684    3.399902
     16          6           0        4.867178   -0.378049    2.083814
     17          6           0        3.981385   -0.364939    0.867188
     18          6           0        2.619857   -0.159491    0.718119
     19          7           0        4.452713   -0.580502   -0.438211
     20          6           0        3.412602   -0.507127   -1.318588
     21          7           0        2.272059   -0.250191   -0.646646
     22         30           0        0.337403   -0.046023   -1.259172
     23          1           0       -5.399863   -3.592155    1.986962
     24          1           0       -4.413654   -2.122164    2.086170
     25          1           0       -3.720868   -3.698165    2.528417
     26          1           0       -4.693523   -2.919502   -0.313964
     27          1           0       -3.993301   -4.473785    0.110868
     28          1           0       -2.802851   -1.054520   -1.245373
     29          1           0       -1.370999   -4.211208    1.162692
     30          1           0        0.663556   -2.825396    0.459681
     31          1           0       -3.335724    2.608115    2.473439
     32          1           0       -3.976127    4.233402    2.768625
     33          1           0       -2.230923    3.941304    2.876227
     34          1           0       -3.958796    3.780345    0.312294
     35          1           0       -2.877857    5.107784    0.702892
     36          1           0       -2.367395    1.130539    0.048136
     37          1           0       -0.528473    4.916416   -0.239338
     38          1           0        1.104653    3.217843   -1.235070
     39          1           0        3.544010    0.747981    3.429142
     40          1           0        3.355240   -1.022261    3.542596
     41          1           0        4.767291   -0.227320    4.249978
     42          1           0        5.431193   -1.321531    2.112950
     43          1           0        5.612577    0.426018    1.999310
     44          1           0        1.892498    0.054298    1.484238
     45          1           0        5.419601   -0.762823   -0.687171
     46          1           0        3.511070   -0.638470   -2.384398
     47          8           0        0.209719   -0.219075   -3.331782
     48          1           0        0.074911   -1.073701   -3.787155
     49          1           0        0.137200    0.526657   -3.959341
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1952488      0.1536159      0.1177392
 Standard basis: LANL2DZ (5D, 7F)
 There are   270 symmetry adapted cartesian basis functions of A   symmetry.
 There are   268 symmetry adapted basis functions of A   symmetry.
   268 basis functions,   693 primitive gaussians,   270 cartesian basis functions
    88 alpha electrons       88 beta electrons
       nuclear repulsion energy      2013.9165235934 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12812 LenP2D=   49809.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   268 RedAO= T EigKep=  1.62D-03  NBF=   268
 NBsUse=   268 1.00D-06 EigRej= -1.00D+00 NBFU=   268
 Initial guess from the checkpoint file:  "crystal_high_re_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000111   -0.000014   -0.000153 Ang=   0.02 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1056.09083359     A.U. after    8 cycles
            NFock=  8  Conv=0.37D-08     -V/T= 1.9603
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12812 LenP2D=   49809.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000008285    0.000008937    0.000007989
      3        6           0.000022268   -0.000037447    0.000006994
      4        6           0.000006506    0.000051956    0.000016112
      5        7          -0.000016796   -0.000005626   -0.000005081
      6        6          -0.000006676    0.000018096   -0.000013722
      7        7           0.000018843   -0.000036557    0.000006384
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000000760   -0.000003708    0.000009366
     10        6           0.000018987    0.000032504   -0.000046199
     11        6          -0.000004830   -0.000027754    0.000038775
     12        7          -0.000024925    0.000013382    0.000028180
     13        6          -0.000010238   -0.000039753   -0.000007904
     14        7           0.000017248    0.000041581   -0.000009284
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000000921    0.000003721   -0.000006871
     17        6           0.000010940    0.000006984   -0.000016423
     18        6          -0.000008767    0.000005201   -0.000001518
     19        7           0.000008916   -0.000013568    0.000012475
     20        6          -0.000020773    0.000020032   -0.000008464
     21        7           0.000014745   -0.000004243    0.000011614
     22       30           0.000006835   -0.000004187    0.000043983
     23        1           0.000001962    0.000000592   -0.000000769
     24        1           0.000001633    0.000003709    0.000001970
     25        1          -0.000000024    0.000001990    0.000000677
     26        1           0.000002038    0.000003210   -0.000004634
     27        1          -0.000000422    0.000002165    0.000003364
     28        1          -0.000004985   -0.000016163   -0.000012509
     29        1          -0.000000127   -0.000003510   -0.000003860
     30        1          -0.000001848    0.000001790    0.000009070
     31        1           0.000001307   -0.000003958    0.000000784
     32        1           0.000001386    0.000000135   -0.000002454
     33        1          -0.000000947   -0.000001798    0.000000194
     34        1           0.000003772   -0.000006779    0.000003349
     35        1          -0.000004683    0.000000458   -0.000003393
     36        1          -0.000005828    0.000002794   -0.000019053
     37        1           0.000001235    0.000000308   -0.000002092
     38        1           0.000003163    0.000008689    0.000010918
     39        1          -0.000000053   -0.000000498   -0.000001964
     40        1           0.000000613   -0.000000807   -0.000000807
     41        1          -0.000000592   -0.000001352   -0.000001210
     42        1          -0.000001614   -0.000000250    0.000004397
     43        1           0.000001355   -0.000003150    0.000000166
     44        1          -0.000001135   -0.000006616   -0.000001825
     45        1          -0.000001107   -0.000001202   -0.000000712
     46        1           0.000000516    0.000000827    0.000000529
     47        8          -0.000049695   -0.000045572   -0.000074863
     48        1           0.000003451    0.000010224    0.000003818
     49        1           0.000027601    0.000017144    0.000017860
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000074863 RMS     0.000015788

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000058514 RMS     0.000007493
 Search for a local minimum.
 Step number  28 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   18   19   20   21   22
                                                     23   24   25   26   27
                                                     28
 DE= -4.52D-07 DEPred=-1.62D-07 R= 2.79D+00
 Trust test= 2.79D+00 RLast= 1.74D-02 DXMaxT set to 1.80D+00
 ITU=  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00035   0.00094   0.00200   0.00225   0.00232
     Eigenvalues ---    0.00233   0.00258   0.00665   0.00827   0.01108
     Eigenvalues ---    0.01289   0.01448   0.01480   0.01623   0.01839
     Eigenvalues ---    0.01854   0.01865   0.01934   0.01987   0.02039
     Eigenvalues ---    0.02057   0.02182   0.02266   0.02354   0.02382
     Eigenvalues ---    0.02950   0.03233   0.03901   0.04043   0.04044
     Eigenvalues ---    0.04176   0.04293   0.04744   0.04898   0.05303
     Eigenvalues ---    0.05308   0.05322   0.05360   0.05367   0.05370
     Eigenvalues ---    0.05545   0.05558   0.05567   0.05885   0.06302
     Eigenvalues ---    0.07357   0.09043   0.09398   0.09446   0.09450
     Eigenvalues ---    0.09567   0.11486   0.11563   0.11770   0.12823
     Eigenvalues ---    0.12893   0.12929   0.14164   0.15983   0.15989
     Eigenvalues ---    0.15996   0.15999   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16002   0.16003   0.16006
     Eigenvalues ---    0.16009   0.16013   0.16030   0.16047   0.16113
     Eigenvalues ---    0.16285   0.16578   0.17573   0.20275   0.21837
     Eigenvalues ---    0.22481   0.22738   0.22785   0.23098   0.23453
     Eigenvalues ---    0.23589   0.24587   0.24667   0.24732   0.25215
     Eigenvalues ---    0.26719   0.27416   0.27454   0.28075   0.31832
     Eigenvalues ---    0.31959   0.32251   0.33711   0.33721   0.33765
     Eigenvalues ---    0.33787   0.33842   0.33905   0.34021   0.34023
     Eigenvalues ---    0.34090   0.34105   0.34160   0.34206   0.34242
     Eigenvalues ---    0.34260   0.34419   0.35741   0.36114   0.36196
     Eigenvalues ---    0.36331   0.36348   0.36390   0.39234   0.39775
     Eigenvalues ---    0.40407   0.42762   0.42886   0.43064   0.45413
     Eigenvalues ---    0.45436   0.45520   0.45577   0.45605   0.46431
     Eigenvalues ---    0.48722   0.49536   0.49701   0.51246   0.53368
     Eigenvalues ---    0.54364   0.55057   0.558351000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    28   27   26   25   24
 RFO step:  Lambda=-3.59387605D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    1.87176   -0.68647   -0.45486    0.28439   -0.01483
 Iteration  1 RMS(Cart)=  0.00342936 RMS(Int)=  0.00000345
 Iteration  2 RMS(Cart)=  0.00000578 RMS(Int)=  0.00000032
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000032
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39531   0.00000   0.00000   0.00000   0.00000  -6.39531
    Y1       -5.00424   0.00001   0.00000   0.00000   0.00000  -5.00424
    Z1        5.81252   0.00001   0.00000   0.00000   0.00000   5.81252
    X8       -3.86639   0.00000   0.00000   0.00000   0.00000  -3.86639
    Y8        7.95286  -0.00001   0.00000   0.00000   0.00000   7.95286
    Z8        5.10348   0.00000   0.00000   0.00000   0.00000   5.10348
   X15        9.87690   0.00000   0.00000   0.00000   0.00000   9.87690
   Y15        0.52829   0.00000   0.00000   0.00000   0.00000   0.52829
   Z15        4.60239  -0.00001   0.00000   0.00000   0.00000   4.60239
    R1        2.93521   0.00000   0.00002   0.00001   0.00003   2.93524
    R2        2.06922   0.00000   0.00000   0.00000   0.00000   2.06923
    R3        2.07147   0.00000   0.00000   0.00000   0.00000   2.07147
    R4        2.07410   0.00000   0.00000   0.00000  -0.00001   2.07409
    R5        2.83913   0.00000   0.00000   0.00000  -0.00001   2.83913
    R6        2.06977   0.00000   0.00000   0.00000   0.00000   2.06977
    R7        2.07611   0.00000  -0.00001  -0.00001  -0.00002   2.07609
    R8        2.61788   0.00001  -0.00003   0.00001  -0.00002   2.61786
    R9        2.65227  -0.00002   0.00007  -0.00002   0.00005   2.65232
   R10        2.66476  -0.00001  -0.00003  -0.00002  -0.00004   2.66472
   R11        2.03789   0.00000   0.00000   0.00000   0.00000   2.03789
   R12        2.57590   0.00001  -0.00002   0.00001  -0.00001   2.57588
   R13        1.91722   0.00000   0.00000   0.00000   0.00000   1.91722
   R14        2.55009  -0.00001   0.00000   0.00000   0.00000   2.55009
   R15        2.03770   0.00000   0.00000   0.00000   0.00000   2.03770
   R16        3.85482   0.00001  -0.00009  -0.00003  -0.00012   3.85469
   R17        2.93340   0.00000   0.00006   0.00001   0.00008   2.93348
   R18        2.07215   0.00000  -0.00002   0.00000  -0.00002   2.07214
   R19        2.06957   0.00000   0.00001   0.00000   0.00001   2.06957
   R20        2.07178   0.00000   0.00001   0.00000   0.00001   2.07179
   R21        2.84618   0.00000  -0.00005  -0.00001  -0.00006   2.84613
   R22        2.07248   0.00000  -0.00003  -0.00001  -0.00004   2.07244
   R23        2.07462   0.00000   0.00000   0.00000   0.00000   2.07462
   R24        2.61894   0.00002   0.00000  -0.00001   0.00000   2.61893
   R25        2.64922  -0.00003   0.00000  -0.00001  -0.00001   2.64921
   R26        2.66298   0.00001  -0.00006   0.00002  -0.00004   2.66294
   R27        2.03599  -0.00001   0.00001   0.00000   0.00000   2.03599
   R28        2.57792   0.00002   0.00000   0.00002   0.00001   2.57793
   R29        1.91767   0.00000   0.00000   0.00000   0.00000   1.91767
   R30        2.55099  -0.00001   0.00005  -0.00001   0.00003   2.55103
   R31        2.03768   0.00000   0.00000   0.00000   0.00000   2.03768
   R32        3.85336   0.00003   0.00004   0.00005   0.00010   3.85346
   R33        2.91706   0.00001   0.00000   0.00000   0.00000   2.91706
   R34        2.07302   0.00000  -0.00001   0.00000  -0.00001   2.07301
   R35        2.07302   0.00000   0.00001   0.00000   0.00001   2.07303
   R36        2.06811   0.00000   0.00000   0.00000   0.00000   2.06811
   R37        2.84401   0.00000   0.00000   0.00000   0.00000   2.84401
   R38        2.07794   0.00000   0.00001   0.00000   0.00001   2.07795
   R39        2.07808   0.00000   0.00000   0.00000   0.00000   2.07808
   R40        2.61725   0.00000  -0.00001   0.00000   0.00000   2.61724
   R41        2.65416   0.00000   0.00003   0.00000   0.00003   2.65419
   R42        2.66697  -0.00001   0.00000   0.00000   0.00000   2.66697
   R43        2.03678   0.00000   0.00000   0.00000   0.00000   2.03678
   R44        2.57882   0.00001  -0.00001   0.00001   0.00000   2.57882
   R45        1.91795   0.00000   0.00000   0.00000   0.00000   1.91795
   R46        2.54823  -0.00001   0.00001  -0.00001   0.00000   2.54823
   R47        2.03784   0.00000   0.00000   0.00000   0.00000   2.03784
   R48        3.85419   0.00000   0.00004   0.00003   0.00007   3.85426
   R49        3.93769   0.00006   0.00008   0.00003   0.00011   3.93780
   R50        1.84761  -0.00001  -0.00002  -0.00001  -0.00003   1.84758
   R51        1.84692  -0.00001   0.00001   0.00000   0.00001   1.84692
    A1        1.91605   0.00000   0.00001   0.00000   0.00001   1.91606
    A2        1.94169   0.00000  -0.00005   0.00000  -0.00005   1.94164
    A3        1.95419   0.00000  -0.00002  -0.00001  -0.00003   1.95417
    A4        1.88535   0.00000   0.00001   0.00000   0.00001   1.88536
    A5        1.87492   0.00000   0.00007   0.00002   0.00009   1.87501
    A6        1.88910   0.00000  -0.00002   0.00000  -0.00002   1.88908
    A7        1.96512   0.00000  -0.00005  -0.00005  -0.00010   1.96501
    A8        1.91233   0.00000  -0.00003   0.00001  -0.00002   1.91230
    A9        1.91352   0.00000   0.00004   0.00000   0.00004   1.91356
   A10        1.89228   0.00000   0.00010   0.00000   0.00010   1.89238
   A11        1.92012   0.00000  -0.00005   0.00003  -0.00002   1.92010
   A12        1.85724   0.00000   0.00000   0.00001   0.00001   1.85726
   A13        2.30646  -0.00002   0.00015  -0.00006   0.00008   2.30654
   A14        2.14861   0.00002  -0.00013   0.00005  -0.00008   2.14853
   A15        1.82686   0.00000  -0.00002   0.00001  -0.00001   1.82685
   A16        1.91407   0.00000   0.00002  -0.00001   0.00001   1.91409
   A17        2.23257   0.00000   0.00000  -0.00002  -0.00002   2.23255
   A18        2.13639   0.00001  -0.00002   0.00003   0.00001   2.13640
   A19        1.91262   0.00000  -0.00001   0.00000   0.00000   1.91262
   A20        2.18215   0.00000  -0.00006   0.00000  -0.00005   2.18210
   A21        2.18840   0.00000   0.00007  -0.00001   0.00006   2.18846
   A22        1.91169   0.00000   0.00000  -0.00001  -0.00001   1.91168
   A23        2.17063  -0.00001   0.00004  -0.00001   0.00003   2.17066
   A24        2.20086   0.00000  -0.00004   0.00002  -0.00002   2.20085
   A25        1.85951   0.00000   0.00000   0.00001   0.00002   1.85952
   A26        2.21544  -0.00002   0.00007   0.00010   0.00017   2.21561
   A27        2.20133   0.00002  -0.00008  -0.00016  -0.00024   2.20109
   A28        1.94157   0.00000  -0.00002  -0.00002  -0.00004   1.94153
   A29        1.91688   0.00000  -0.00001   0.00000  -0.00001   1.91687
   A30        1.94544   0.00000   0.00001   0.00001   0.00002   1.94546
   A31        1.88270   0.00000   0.00005   0.00003   0.00008   1.88278
   A32        1.89059   0.00000  -0.00001  -0.00001  -0.00001   1.89058
   A33        1.88462   0.00000  -0.00003  -0.00001  -0.00004   1.88458
   A34        1.96902   0.00000  -0.00006  -0.00001  -0.00008   1.96895
   A35        1.90711   0.00000   0.00003   0.00000   0.00003   1.90714
   A36        1.91135   0.00000   0.00000   0.00001   0.00001   1.91135
   A37        1.90517   0.00000  -0.00005  -0.00003  -0.00007   1.90510
   A38        1.91273   0.00000   0.00007   0.00003   0.00010   1.91283
   A39        1.85494   0.00000   0.00001   0.00001   0.00002   1.85497
   A40        2.29945  -0.00001  -0.00010  -0.00003  -0.00012   2.29933
   A41        2.15726   0.00000   0.00009   0.00002   0.00010   2.15737
   A42        1.82595   0.00001   0.00000   0.00000   0.00000   1.82595
   A43        1.91471  -0.00001   0.00002  -0.00001   0.00000   1.91471
   A44        2.23490   0.00001  -0.00005   0.00000  -0.00005   2.23485
   A45        2.13344   0.00000   0.00003   0.00002   0.00005   2.13349
   A46        1.91458  -0.00001   0.00000   0.00001   0.00001   1.91458
   A47        2.18010   0.00000  -0.00001   0.00001   0.00000   2.18010
   A48        2.18850   0.00000   0.00001  -0.00002  -0.00001   2.18849
   A49        1.90933   0.00001  -0.00001  -0.00002  -0.00003   1.90931
   A50        2.16682  -0.00001   0.00004  -0.00001   0.00003   2.16685
   A51        2.20699   0.00001  -0.00003   0.00003   0.00000   2.20698
   A52        1.86021   0.00000   0.00000   0.00002   0.00001   1.86022
   A53        2.16843  -0.00001   0.00018   0.00005   0.00023   2.16866
   A54        2.25188   0.00001  -0.00016  -0.00006  -0.00021   2.25167
   A55        1.94641   0.00000   0.00000  -0.00001  -0.00001   1.94640
   A56        1.94653   0.00000   0.00000   0.00000   0.00001   1.94654
   A57        1.91635   0.00000   0.00000   0.00000   0.00000   1.91635
   A58        1.89885   0.00000   0.00000   0.00000   0.00000   1.89885
   A59        1.87547   0.00000   0.00003   0.00001   0.00004   1.87552
   A60        1.87757   0.00000  -0.00003   0.00000  -0.00004   1.87754
   A61        1.96868   0.00000  -0.00001   0.00000  -0.00001   1.96868
   A62        1.91043   0.00000  -0.00002  -0.00002  -0.00004   1.91039
   A63        1.90942   0.00000   0.00003   0.00001   0.00004   1.90947
   A64        1.90794   0.00000  -0.00001  -0.00001  -0.00002   1.90792
   A65        1.90759   0.00000   0.00001   0.00002   0.00003   1.90762
   A66        1.85639   0.00000   0.00000   0.00000  -0.00001   1.85639
   A67        2.30084  -0.00001   0.00002  -0.00002   0.00001   2.30085
   A68        2.15615   0.00001  -0.00002   0.00001   0.00000   2.15615
   A69        1.82619   0.00000   0.00000   0.00000   0.00000   1.82619
   A70        1.91433   0.00000   0.00001   0.00000   0.00000   1.91433
   A71        2.23487   0.00000   0.00001   0.00001   0.00003   2.23490
   A72        2.13389   0.00000  -0.00002  -0.00001  -0.00003   2.13387
   A73        1.91301   0.00000  -0.00001   0.00000  -0.00001   1.91301
   A74        2.18370   0.00000  -0.00001   0.00001   0.00000   2.18370
   A75        2.18647   0.00000   0.00002  -0.00001   0.00001   2.18648
   A76        1.91074   0.00000   0.00001   0.00000   0.00000   1.91074
   A77        2.16695   0.00000   0.00001   0.00000   0.00001   2.16696
   A78        2.20549   0.00000  -0.00002   0.00001  -0.00001   2.20548
   A79        1.86051   0.00001   0.00000   0.00001   0.00001   1.86051
   A80        2.11502   0.00000   0.00002  -0.00004  -0.00003   2.11499
   A81        2.30734  -0.00001  -0.00002   0.00003   0.00001   2.30735
   A82        1.96446   0.00001   0.00000   0.00008   0.00008   1.96453
   A83        1.92750   0.00000  -0.00029   0.00003  -0.00026   1.92724
   A84        1.80966   0.00001   0.00101   0.00013   0.00115   1.81080
   A85        1.95782   0.00000  -0.00030  -0.00018  -0.00048   1.95734
   A86        1.87100  -0.00001  -0.00074  -0.00009  -0.00082   1.87018
   A87        1.92680   0.00000   0.00042   0.00005   0.00046   1.92726
   A88        2.14636   0.00002   0.00107   0.00018   0.00125   2.14761
   A89        2.18935  -0.00004  -0.00118  -0.00017  -0.00135   2.18800
   A90        1.93656   0.00002   0.00009   0.00005   0.00014   1.93671
    D1        3.11889   0.00000   0.00043   0.00006   0.00049   3.11938
    D2        1.01159   0.00000   0.00036   0.00009   0.00046   1.01205
    D3       -1.02061   0.00000   0.00036   0.00007   0.00043  -1.02018
    D4        1.03295   0.00000   0.00045   0.00006   0.00051   1.03347
    D5       -1.07434   0.00000   0.00038   0.00009   0.00047  -1.07386
    D6       -3.10654   0.00000   0.00038   0.00007   0.00045  -3.10609
    D7       -1.08345   0.00000   0.00052   0.00008   0.00060  -1.08286
    D8        3.09244   0.00000   0.00045   0.00011   0.00056   3.09300
    D9        1.06024   0.00000   0.00044   0.00009   0.00053   1.06077
   D10       -1.88301   0.00000   0.00241   0.00091   0.00332  -1.87969
   D11        1.19606   0.00000   0.00227   0.00061   0.00288   1.19894
   D12        0.23574   0.00000   0.00240   0.00088   0.00328   0.23902
   D13       -2.96838   0.00000   0.00227   0.00058   0.00285  -2.96553
   D14        2.26019   0.00000   0.00243   0.00091   0.00335   2.26354
   D15       -0.94392   0.00000   0.00229   0.00062   0.00291  -0.94101
   D16        3.08106   0.00000  -0.00020  -0.00020  -0.00040   3.08066
   D17       -0.07890  -0.00001  -0.00023  -0.00037  -0.00061  -0.07950
   D18       -0.00640   0.00000  -0.00008   0.00006  -0.00002  -0.00642
   D19        3.11683  -0.00001  -0.00011  -0.00012  -0.00023   3.11660
   D20       -3.09025   0.00001   0.00012   0.00020   0.00032  -3.08993
   D21        0.05570   0.00000   0.00013   0.00026   0.00040   0.05610
   D22        0.00344   0.00000   0.00003  -0.00003  -0.00001   0.00343
   D23       -3.13380   0.00000   0.00004   0.00003   0.00007  -3.13373
   D24        0.00710   0.00000   0.00010  -0.00006   0.00004   0.00714
   D25       -3.01381   0.00000   0.00018   0.00031   0.00049  -3.01332
   D26       -3.11733   0.00001   0.00013   0.00010   0.00024  -3.11710
   D27        0.14494   0.00001   0.00021   0.00047   0.00069   0.14562
   D28        0.00091  -0.00001   0.00004   0.00000   0.00003   0.00094
   D29       -3.13780  -0.00001   0.00007  -0.00006   0.00001  -3.13779
   D30        3.13812   0.00000   0.00003  -0.00007  -0.00004   3.13808
   D31       -0.00058   0.00000   0.00006  -0.00013  -0.00007  -0.00065
   D32       -0.00482   0.00001  -0.00008   0.00004  -0.00005  -0.00487
   D33        3.01735   0.00000  -0.00015  -0.00031  -0.00045   3.01690
   D34        3.13383   0.00000  -0.00012   0.00010  -0.00002   3.13380
   D35       -0.12718   0.00000  -0.00018  -0.00025  -0.00043  -0.12762
   D36        0.80981   0.00000   0.00120  -0.00007   0.00113   0.81095
   D37        3.01281   0.00000   0.00058  -0.00022   0.00035   3.01316
   D38       -1.20626   0.00000   0.00149  -0.00008   0.00141  -1.20485
   D39       -2.18841   0.00000   0.00128   0.00036   0.00164  -2.18677
   D40        0.01458   0.00000   0.00066   0.00020   0.00086   0.01545
   D41        2.07870   0.00000   0.00157   0.00035   0.00192   2.08062
   D42       -1.05835   0.00000   0.00004   0.00002   0.00006  -1.05830
   D43        1.06427   0.00000  -0.00004  -0.00003  -0.00007   1.06420
   D44        3.08950   0.00000  -0.00001  -0.00001  -0.00002   3.08948
   D45       -3.14144   0.00000  -0.00001   0.00000  -0.00001  -3.14145
   D46       -1.01881   0.00000  -0.00009  -0.00005  -0.00014  -1.01895
   D47        1.00642   0.00000  -0.00006  -0.00003  -0.00009   1.00633
   D48        1.05380   0.00000   0.00002   0.00000   0.00003   1.05382
   D49       -3.10676   0.00000  -0.00006  -0.00004  -0.00010  -3.10686
   D50       -1.08153   0.00000  -0.00002  -0.00003  -0.00005  -1.08158
   D51        1.18424   0.00001   0.00355   0.00174   0.00529   1.18953
   D52       -1.91725   0.00001   0.00395   0.00204   0.00599  -1.91126
   D53       -0.93948   0.00001   0.00359   0.00177   0.00536  -0.93413
   D54        2.24221   0.00001   0.00399   0.00207   0.00606   2.24827
   D55       -2.96439   0.00001   0.00356   0.00176   0.00532  -2.95907
   D56        0.21730   0.00001   0.00396   0.00206   0.00602   0.22332
   D57       -3.10639   0.00000   0.00041   0.00017   0.00058  -3.10581
   D58        0.01760   0.00001   0.00030   0.00034   0.00064   0.01825
   D59        0.00069   0.00000   0.00007  -0.00009  -0.00002   0.00067
   D60        3.12468   0.00001  -0.00004   0.00008   0.00004   3.12472
   D61        3.10927   0.00000  -0.00036  -0.00012  -0.00049   3.10878
   D62       -0.03593   0.00000  -0.00030  -0.00020  -0.00051  -0.03644
   D63       -0.00141   0.00000  -0.00006   0.00011   0.00005  -0.00136
   D64        3.13658   0.00000   0.00001   0.00003   0.00004   3.13661
   D65        0.00028   0.00000  -0.00006   0.00003  -0.00003   0.00025
   D66        3.06960   0.00001   0.00022   0.00021   0.00043   3.07003
   D67       -3.12493  -0.00001   0.00004  -0.00012  -0.00008  -3.12502
   D68       -0.05561   0.00000   0.00032   0.00005   0.00037  -0.05524
   D69        0.00165   0.00000   0.00002  -0.00009  -0.00007   0.00158
   D70       -3.13073   0.00000   0.00013  -0.00003   0.00010  -3.13063
   D71       -3.13631   0.00000  -0.00004  -0.00001  -0.00006  -3.13637
   D72        0.01449   0.00000   0.00007   0.00005   0.00012   0.01460
   D73       -0.00117   0.00000   0.00003   0.00004   0.00006  -0.00111
   D74       -3.06585  -0.00001  -0.00029  -0.00015  -0.00045  -3.06630
   D75        3.13095  -0.00001  -0.00009  -0.00003  -0.00012   3.13083
   D76        0.06627  -0.00001  -0.00041  -0.00022  -0.00062   0.06564
   D77       -0.12798  -0.00001  -0.00244  -0.00124  -0.00368  -0.13166
   D78       -2.31455   0.00000  -0.00181  -0.00120  -0.00301  -2.31756
   D79        1.85080   0.00000  -0.00166  -0.00109  -0.00274   1.84805
   D80        2.92441   0.00000  -0.00208  -0.00102  -0.00310   2.92132
   D81        0.73784   0.00000  -0.00145  -0.00098  -0.00243   0.73541
   D82       -1.37999   0.00000  -0.00130  -0.00087  -0.00217  -1.38216
   D83       -1.06590   0.00000   0.00009   0.00000   0.00009  -1.06581
   D84        3.08899   0.00000   0.00013   0.00003   0.00015   3.08914
   D85        1.06123   0.00000   0.00012   0.00003   0.00015   1.06139
   D86        1.06099   0.00000   0.00009   0.00000   0.00009   1.06108
   D87       -1.06730   0.00000   0.00013   0.00002   0.00015  -1.06715
   D88       -3.09506   0.00000   0.00012   0.00003   0.00015  -3.09491
   D89        3.14049   0.00000   0.00005  -0.00001   0.00005   3.14053
   D90        1.01219   0.00000   0.00009   0.00002   0.00011   1.01230
   D91       -1.01557   0.00000   0.00009   0.00002   0.00011  -1.01546
   D92        0.07019   0.00000  -0.00143  -0.00052  -0.00194   0.06824
   D93       -3.07280   0.00000  -0.00140  -0.00031  -0.00171  -3.07451
   D94        2.19988  -0.00001  -0.00146  -0.00055  -0.00201   2.19787
   D95       -0.94311   0.00000  -0.00143  -0.00034  -0.00178  -0.94488
   D96       -2.05798   0.00000  -0.00147  -0.00055  -0.00202  -2.05999
   D97        1.08222   0.00000  -0.00144  -0.00034  -0.00178   1.08044
   D98       -3.14134   0.00000   0.00006   0.00006   0.00012  -3.14122
   D99        0.01500   0.00000   0.00010   0.00003   0.00013   0.01513
   D100       0.00145   0.00000   0.00003  -0.00011  -0.00008   0.00137
   D101      -3.12539  -0.00001   0.00007  -0.00014  -0.00007  -3.12546
   D102       3.14115   0.00000  -0.00008   0.00005  -0.00003   3.14112
   D103      -0.00052   0.00000  -0.00010  -0.00012  -0.00022  -0.00074
   D104      -0.00152   0.00000  -0.00006   0.00021   0.00015  -0.00137
   D105       3.14000   0.00000  -0.00008   0.00004  -0.00004   3.13996
   D106      -0.00088   0.00000   0.00001  -0.00002  -0.00001  -0.00089
   D107       3.11655   0.00000  -0.00014  -0.00031  -0.00045   3.11610
   D108       3.12697   0.00000  -0.00003   0.00001  -0.00002   3.12695
   D109      -0.03878   0.00000  -0.00018  -0.00028  -0.00046  -0.03924
   D110       0.00103  -0.00001   0.00007  -0.00023  -0.00016   0.00086
   D111      -3.13997   0.00000  -0.00019  -0.00013  -0.00032  -3.14029
   D112      -3.14049   0.00000   0.00009  -0.00006   0.00003  -3.14046
   D113       0.00169   0.00000  -0.00016   0.00004  -0.00013   0.00157
   D114      -0.00010   0.00001  -0.00005   0.00015   0.00011   0.00001
   D115      -3.11379   0.00000   0.00013   0.00049   0.00062  -3.11317
   D116       3.14089   0.00000   0.00021   0.00005   0.00026   3.14115
   D117       0.02720   0.00000   0.00039   0.00038   0.00077   0.02797
   D118      -1.16060   0.00000   0.00029  -0.00062  -0.00033  -1.16093
   D119       1.04611   0.00001  -0.00017  -0.00063  -0.00079   1.04532
   D120       3.13158   0.00000  -0.00101  -0.00082  -0.00184   3.12975
   D121       1.94974   0.00000   0.00009  -0.00099  -0.00090   1.94884
   D122      -2.12674   0.00001  -0.00037  -0.00100  -0.00136  -2.12810
   D123      -0.04127   0.00000  -0.00121  -0.00120  -0.00241  -0.04367
   D124      -0.50213   0.00000  -0.00397   0.00040  -0.00358  -0.50570
   D125       2.46673   0.00001  -0.00407   0.00088  -0.00319   2.46354
   D126      -2.58346   0.00000  -0.00413   0.00028  -0.00385  -2.58731
   D127       0.38540   0.00000  -0.00423   0.00077  -0.00347   0.38193
   D128       1.56247   0.00000  -0.00355   0.00053  -0.00302   1.55945
   D129      -1.75185   0.00001  -0.00365   0.00102  -0.00264  -1.75449
         Item               Value     Threshold  Converged?
 Maximum Force            0.000059     0.000450     YES
 RMS     Force            0.000008     0.000300     YES
 Maximum Displacement     0.015100     0.001800     NO 
 RMS     Displacement     0.003431     0.001200     NO 
 Predicted change in Energy=-1.543452D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384250   -2.648132    3.075852
      2          6           0       -3.303038   -2.995310    1.564067
      3          6           0       -2.043836   -2.486145    0.921904
      4          6           0       -1.806530   -1.449933    0.033627
      5          7           0       -0.771971   -3.004016    1.211932
      6          6           0        0.174517   -2.300870    0.527986
      7          7           0       -0.421180   -1.335900   -0.203446
      8          6           0       -2.046003    4.208473    2.700645
      9          6           0       -2.268234    4.425951    1.179775
     10          6           0       -1.320530    3.620762    0.330138
     11          6           0       -1.206039    2.256448    0.115194
     12          7           0       -0.276278    4.185314   -0.415611
     13          6           0        0.426482    3.198586   -1.042903
     14          7           0       -0.116398    2.000102   -0.740797
     15          6           0        5.226630    0.279561    2.435481
     16          6           0        5.695948   -0.014237    0.994558
     17          6           0        4.557228   -0.082647    0.012920
     18          6           0        3.197612    0.137318    0.158676
     19          7           0        4.719813   -0.413764   -1.342311
     20          6           0        3.507160   -0.391533   -1.967820
     21          7           0        2.549116   -0.057614   -1.079558
     22         30           0        0.526032    0.133989   -1.253714
     23          1           0       -4.326854   -3.019521    3.491266
     24          1           0       -3.346076   -1.564570    3.237223
     25          1           0       -2.568681   -3.109451    3.647410
     26          1           0       -4.159919   -2.557763    1.040675
     27          1           0       -3.380008   -4.083046    1.430362
     28          1           0       -2.529639   -0.809954   -0.446478
     29          1           0       -0.589075   -3.785151    1.832973
     30          1           0        1.233099   -2.500922    0.574050
     31          1           0       -2.199347    3.158862    2.978453
     32          1           0       -2.758231    4.814551    3.270558
     33          1           0       -1.033917    4.500984    3.004104
     34          1           0       -3.299696    4.156451    0.922516
     35          1           0       -2.160356    5.492340    0.942222
     36          1           0       -1.813844    1.466484    0.524238
     37          1           0       -0.078921    5.178704   -0.478981
     38          1           0        1.285644    3.372751   -1.670775
     39          1           0        4.715139    1.247683    2.502589
     40          1           0        4.553001   -0.502580    2.806808
     41          1           0        6.090540    0.317444    3.106251
     42          1           0        6.249575   -0.964124    0.976162
     43          1           0        6.404680    0.763652    0.675393
     44          1           0        2.663269    0.427638    1.048556
     45          1           0        5.604795   -0.635266   -1.787100
     46          1           0        3.361093   -0.611289   -3.013417
     47          8           0       -0.069384   -0.201480   -3.222251
     48          1           0       -0.302511   -1.086849   -3.565270
     49          1           0       -0.283913    0.493922   -3.874636
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553262   0.000000
     3  C    2.542134   1.502402   0.000000
     4  C    3.630430   2.640071   1.385311   0.000000
     5  N    3.228754   2.555459   1.403548   2.207689   0.000000
     6  C    4.390563   3.694469   2.260662   2.212020   1.363099
     7  N    4.610373   3.766012   2.285276   1.410107   2.215618
     8  C    6.996050   7.400435   6.926892   6.260023   7.473916
     9  C    7.408323   7.502907   6.920544   6.004401   7.579198
    10  C    7.148210   7.016076   6.177999   5.102554   6.705681
    11  C    6.129030   5.837602   4.883121   3.755596   5.391079
    12  N    8.279238   8.040010   7.030048   5.856576   7.387900
    13  C    8.103700   7.685699   6.502239   5.268206   6.707671
    14  N    6.844834   6.357768   5.158101   3.919058   5.411481
    15  C    9.117496   9.178201   7.924628   7.630556   6.947098
    16  C    9.680867   9.496993   8.125261   7.698816   7.128815
    17  C    8.889901   8.524872   7.083580   6.509017   6.194546
    18  C    7.719428   7.351662   5.910825   5.251327   5.170583
    19  N    9.496758   8.915018   7.427542   6.749815   6.587356
    20  C    8.833029   8.101400   6.599353   5.775924   5.936907
    21  N    7.693052   7.061622   5.567658   4.706313   4.996182
    22  Zn   6.463409   5.691589   4.266455   3.099500   4.196583
    23  H    1.094988   2.182403   3.478258   4.557511   4.222889
    24  H    1.096177   2.201890   2.811731   3.556174   3.577684
    25  H    1.097564   2.211928   2.844707   4.048988   3.028338
    26  H    2.179856   1.095277   2.120623   2.789243   3.421500
    27  H    2.183262   1.098622   2.143357   3.370458   2.830878
    28  H    4.063997   3.068586   2.217677   1.078407   3.263990
    29  H    3.263521   2.839323   2.152625   3.189528   1.014551
    30  H    5.253628   4.669164   3.295379   3.261285   2.163401
    31  H    5.927450   6.410340   6.009965   5.483365   6.568033
    32  H    7.491424   8.012668   7.702382   7.115280   8.325452
    33  H    7.525893   7.963482   7.360399   6.695825   7.720461
    34  H    7.137671   7.180479   6.760271   5.869515   7.599042
    35  H    8.503974   8.586770   7.979362   7.010413   8.613270
    36  H    5.089889   4.817318   3.979235   2.957404   4.641529
    37  H    9.209853   9.021279   8.035750   6.869223   8.384296
    38  H    8.977160   8.489546   7.220393   5.977022   7.294309
    39  H    9.005893   9.120031   7.881864   7.476969   7.060532
    40  H    8.226526   8.335193   7.141824   7.002259   6.095583
    41  H    9.928103  10.079285   8.876912   8.656117   7.855865
    42  H   10.002758   9.783851   8.432091   8.125589   7.315658
    43  H   10.640753  10.447934   9.055350   8.528528   8.123270
    44  H    7.081157   6.897764   5.537420   4.953227   4.858377
    45  H   10.416471   9.805591   8.322621   7.675055   7.434267
    46  H    9.312764   8.428971   6.943709   6.057402   6.376593
    47  O    7.525991   6.416451   5.127589   3.895773   5.292430
    48  H    7.485935   6.241433   5.012481   3.917392   5.168906
    49  H    8.233704   7.132275   5.914805   4.622927   6.192492
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349450   0.000000
     8  C    7.212676   6.466364   0.000000
     9  C    7.186236   6.206757   1.552330   0.000000
    10  C    6.110649   5.065771   2.547747   1.506106   0.000000
    11  C    4.779695   3.690867   3.346714   2.639760   1.385879
    12  N    6.569944   5.527188   3.583785   2.563406   1.401900
    13  C    5.724963   4.688794   4.598609   3.702461   2.261754
    14  N    4.493640   3.392720   4.521482   3.768785   2.285470
    15  C    5.985065   6.439830   8.270299   8.656924   7.646005
    16  C    5.994378   6.371911   8.982194   9.120184   7.930046
    17  C    4.939024   5.138288   8.321071   8.262925   6.954416
    18  C    3.901314   3.923922   7.108545   7.022143   5.707661
    19  N    5.264873   5.345761   9.137112   8.866598   7.453873
    20  C    4.580515   4.408708   8.590241   8.152955   6.684737
    21  N    3.640757   3.350260   7.321513   6.958003   5.521943
    22  Zn   3.037525   2.039816   6.233277   5.670161   4.251584
    23  H    5.436895   5.633805   7.620450   8.063247   7.945065
    24  H    4.502963   4.521671   5.941896   6.425043   6.280258
    25  H    4.231991   4.752508   7.397402   7.934845   7.606440
    26  H    4.372206   4.125404   7.280528   7.236718   6.836751
    27  H    4.077387   4.355549   8.493672   8.584979   8.049881
    28  H    3.238035   2.186614   5.943306   5.488873   4.657930
    29  H    2.118763   3.189674   8.171507   8.406453   7.592172
    30  H    1.078303   2.167583   7.764721   7.785102   6.637433
    31  H    6.438066   5.786988   1.096528   2.201251   2.828293
    32  H    8.170185   7.440332   1.095171   2.182311   3.483989
    33  H    7.338712   6.688276   1.096343   2.203939   2.829670
    34  H    7.343215   6.302345   2.176280   1.096689   2.134238
    35  H    8.146002   7.138778   2.180239   1.097841   2.140738
    36  H    4.259877   3.212848   3.508440   3.065069   2.218546
    37  H    7.551307   6.529404   3.862742   2.848016   2.150221
    38  H    6.185396   5.218974   5.559462   4.675993   3.295043
    39  H    6.091677   6.354470   7.383667   7.785803   6.839616
    40  H    5.253379   5.873544   8.108769   8.571283   7.591719
    41  H    6.964363   7.489335   9.028176   9.511060   8.575703
    42  H    6.236511   6.784442   9.927045  10.082035   8.873839
    43  H    6.944635   7.195334   9.347859   9.427951   8.243855
    44  H    3.729563   3.767148   6.261098   6.350075   5.155853
    45  H    6.133659   6.269866  10.106254   9.818495   8.399798
    46  H    5.054748   4.767241   9.225903   8.639789   7.141933
    47  O    4.304788   3.244049   7.644305   6.754694   5.366038
    48  H    4.296062   3.373125   8.387007   7.534618   6.194527
    49  H    5.234892   4.104233   7.754815   6.704136   5.341519
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.206067   0.000000
    13  C    2.212225   1.364184   0.000000
    14  N    1.409167   2.215052   1.349945   0.000000
    15  C    7.118361   7.325682   6.607669   6.449570   0.000000
    16  C    7.318929   7.435877   6.499288   6.391586   1.543644
    17  C    6.220697   6.462345   5.379992   5.171915   2.539311
    18  C    4.887203   5.365071   4.300502   3.906620   3.053029
    19  N    6.661087   6.853554   5.618844   5.438520   3.874181
    20  C    5.793531   6.137693   4.820270   4.511727   4.774516
    21  N    4.569848   5.140633   3.887127   3.384364   4.431509
    22  Zn   3.062485   4.214184   3.073452   2.039161   5.977205
    23  H    6.998085   9.142237   9.045317   7.799673  10.162071
    24  H    5.378383   7.471815   7.432317   6.241983   8.805391
    25  H    6.567055   8.658917   8.411978   7.167816   8.586097
    26  H    5.723509   7.916598   7.649310   6.348058   9.904706
    27  H    6.829714   9.022557   8.580710   7.236696   9.701383
    28  H    3.386770   5.480081   5.016250   3.715746   8.345804
    29  H    6.311286   8.287477   7.620670   6.349557   7.120908
    30  H    5.365866   6.925561   5.979094   4.879465   5.210020
    31  H    3.162161   4.033791   4.802901   4.417490   7.983127
    32  H    4.348507   4.488192   5.599972   5.566989   9.220710
    33  H    3.662427   3.516833   4.495250   4.595708   7.572198
    34  H    2.940268   3.306429   4.320276   4.189252   9.487759
    35  H    3.473571   2.664917   3.986698   4.382470   9.163540
    36  H    1.077398   3.261819   3.236537   2.183205   7.391205
    37  H    3.187949   1.014785   2.119978   3.189587   7.787462
    38  H    3.262560   2.162243   1.078292   2.171346   6.477695
    39  H    6.463561   6.485353   5.896534   5.867660   1.096990
    40  H    6.929904   7.462054   6.748856   6.375908   1.096998
    41  H    8.120729   8.240164   7.589336   7.493811   1.094399
    42  H    8.166978   8.428552   7.437284   7.229121   2.173196
    43  H    7.775944   7.585067   6.679842   6.786667   2.172568
    44  H    4.380327   4.990475   4.129839   3.660734   2.918271
    45  H    7.639908   7.726965   6.485921   6.385293   4.337062
    46  H    6.234646   6.556405   5.197115   4.906842   5.827893
    47  O    4.297898   5.211909   4.068893   3.317648   7.764606
    48  H    5.053692   6.141395   5.025805   4.188264   8.273300
    49  H    4.458201   5.058783   3.979771   3.481032   8.380311
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.504984   0.000000
    18  C    2.638815   1.384985   0.000000
    19  N    2.563867   1.404536   2.207656   0.000000
    20  C    3.702542   2.263046   2.213026   1.364654   0.000000
    21  N    3.769136   2.286186   1.411301   2.215357   1.348466
    22  Zn   5.639567   4.231055   3.021952   4.230328   3.110184
    23  H   10.757408   9.982536   8.814158  10.582798   9.903520
    24  H    9.444113   8.663396   7.429248   9.346392   8.685351
    25  H    9.215317   8.552756   7.480836   9.235052   8.708256
    26  H   10.178888   9.119821   7.885091   9.440604   8.516320
    27  H    9.955808   9.000670   7.917939   9.314422   8.521033
    28  H    8.388684   7.138886   5.836518   7.315329   6.239591
    29  H    7.377279   6.595875   5.703335   7.045067   6.537722
    30  H    5.126153   4.148826   3.315442   4.492866   4.010234
    31  H    8.737280   8.059346   6.797649   8.905471   8.344767
    32  H    9.998525   9.386729   8.187331  10.224234   9.684990
    33  H    8.349645   7.824177   6.711474   8.726481   8.323348
    34  H    9.915716   8.973771   7.678014   9.504148   8.681675
    35  H    9.594094   8.778953   7.615644   9.350822   8.672315
    36  H    7.668814   6.576611   5.197597   7.050391   6.162440
    37  H    7.904876   7.029769   6.046309   7.419493   6.790004
    38  H    6.166560   5.047560   4.179777   5.122411   4.381005
    39  H    2.197404   2.827219   3.004950   4.188518   4.912310
    40  H    2.197512   2.825274   3.042885   4.153420   4.889088
    41  H    2.173699   3.475604   4.133967   4.712034   5.737830
    42  H    1.099604   2.137493   3.346032   2.831675   4.063954
    43  H    1.099672   2.137328   3.308258   2.880315   4.088600
    44  H    3.065176   2.218110   1.077820   3.263981   3.237548
    45  H    2.851597   2.154729   3.190213   1.014936   2.119466
    46  H    4.676738   3.296803   3.263328   2.162806   1.078379
    47  O    7.145319   5.646768   4.713673   5.149335   3.794916
    48  H    7.610784   6.117918   5.255209   5.533383   4.189142
    49  H    7.728260   6.235556   5.340018   5.681006   4.334999
                   21         22         23         24         25
    21  N    0.000000
    22  Zn   2.039585   0.000000
    23  H    8.771789   7.483980   0.000000
    24  H    7.460483   6.168212   1.772948   0.000000
    25  H    7.605904   6.642151   1.767382   1.777428   0.000000
    26  H    7.467080   5.870936   2.499296   2.544326   3.103460
    27  H    7.593307   6.343879   2.504980   3.099777   2.553711
    28  H    5.173060   3.298452   4.859835   3.847813   4.695650
    29  H    5.676760   5.111826   4.160182   3.808406   2.769042
    30  H    3.230491   3.283812   6.300172   5.379413   4.926396
    31  H    7.025743   5.872715   6.554516   4.867521   6.314717
    32  H    8.416022   7.291301   7.992619   6.406236   7.935222
    33  H    7.091913   6.295483   8.224278   6.495489   7.790254
    34  H    7.481660   5.962581   7.690780   6.171718   7.794405
    35  H    7.554384   6.383631   9.145661   7.514848   9.026382
    36  H    4.891876   3.226713   5.936557   4.346874   5.591347
    37  H    5.889508   5.139584  10.050805   8.363983   9.587466
    38  H    3.703148   3.352689   9.950273   8.361723   9.228101
    39  H    4.384887   5.735742  10.047096   8.569226   8.564418
    40  H    4.395155   5.754088   9.255014   7.981760   7.630252
    41  H    5.495758   7.071542  10.945578   9.623350   9.328375
    42  H    4.329104   6.239963  11.063961   9.876712   9.460424
    43  H    4.315056   6.219038  11.722088  10.347020  10.215430
    44  H    2.185720   3.155069   8.167714   6.698611   6.829227
    45  H    3.189275   5.164309  11.497107  10.306576  10.122312
    46  H    2.169256   3.419000  10.354467   9.217665   9.261190
    47  O    3.386498   2.083794   8.434376   7.370178   7.867338
    48  H    3.920441   2.742302   8.350165   7.467624   7.826186
    49  H    4.017798   2.766730   9.107478   8.012039   8.647869
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.756873   0.000000
    28  H    2.815009   3.867659   0.000000
    29  H    3.858127   2.835515   4.220602   0.000000
    30  H    5.413466   4.951479   4.249594   2.560166   0.000000
    31  H    6.346545   7.499052   5.252689   7.219724   7.042442
    32  H    7.828673   9.107148   6.745640   8.984807   8.758882
    33  H    7.965730   9.036945   6.507669   8.380302   7.750562
    34  H    6.770127   8.255523   5.208868   8.440702   8.061530
    35  H    8.295306   9.665084   6.464036   9.451678   8.691566
    36  H    4.686719   5.837055   2.576202   5.549101   5.002665
    37  H    8.877884  10.016126   6.470788   9.271251   7.861738
    38  H    8.495711   9.325999   5.792262   8.186964   6.288245
    39  H    9.766538   9.751807   8.088119   7.342512   5.467714
    40  H    9.124581   8.811752   7.800136   6.177748   4.472172
    41  H   10.844600  10.576588   9.391507   7.941649   6.160355
    42  H   10.530974  10.132267   8.895070   7.447110   5.261983
    43  H   11.080432  10.945345   9.140945   8.422838   6.116614
    44  H    7.447723   7.550712   5.543740   5.379651   3.293480
    45  H   10.346108  10.147214   8.246017   7.835224   5.307300
    46  H    8.762993   8.788783   6.428791   7.011756   4.579191
    47  O    6.360588   6.904606   3.758724   6.218365   4.625559
    48  H    6.185299   6.588211   3.842347   6.041852   4.635911
    49  H    6.963942   7.660121   4.300656   7.140055   5.573260
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.771717   0.000000
    33  H    1.777688   1.772733   0.000000
    34  H    2.536303   2.497915   3.096041   0.000000
    35  H    3.097237   2.497599   2.550100   1.755871   0.000000
    36  H    3.005982   4.432120   3.995775   3.098758   4.062302
    37  H    4.530984   4.622807   3.674670   3.658221   2.539795
    38  H    5.814312   6.545875   5.339267   5.325851   4.816153
    39  H    7.189517   8.316464   6.624736   8.671513   8.229477
    40  H    7.683086   9.052130   7.502548   9.323195   9.191567
    41  H    8.764258   9.927322   8.262586  10.377052   9.976967
    42  H    9.612099  10.945223   9.328945  10.835670  10.602548
    43  H    9.223361  10.349086   8.644261  10.283339   9.787315
    44  H    5.901620   7.319491   5.838278   7.033981   6.994989
    45  H    9.900027  11.190201   9.664843  10.468645  10.261302
    46  H    9.001945  10.313786   9.036703   9.087849   9.131690
    47  O    7.367317   8.634062   7.861996   6.826827   7.357621
    48  H    8.027724   9.358718   8.655374   7.524329   8.188699
    49  H    7.598396   8.708838   7.996006   6.746979   7.190781
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.218647   0.000000
    38  H    4.249560   2.558101   0.000000
    39  H    6.825640   6.879368   5.804681   0.000000
    40  H    7.044434   8.032938   6.763324   1.783888   0.000000
    41  H    8.394426   8.634118   7.432490   1.766771   1.768088
    42  H    8.433909   8.938772   7.103194   3.094602   2.538238
    43  H    8.249906   7.928578   6.206161   2.535247   3.094348
    44  H    4.625868   5.694348   4.238668   2.645156   2.743691
    45  H    8.049586   8.235172   5.893454   4.768481   4.714644
    46  H    6.603946   7.195907   4.688576   5.976247   5.942009
    47  O    4.456615   6.039205   4.125325   7.600363   7.603068
    48  H    5.052495   6.988013   5.098958   8.212536   8.032480
    49  H    4.757799   5.789618   3.950717   8.138038   8.308456
                   41         42         43         44         45
    41  H    0.000000
    42  H    2.490982   0.000000
    43  H    2.491356   1.760605   0.000000
    44  H    3.999055   3.847575   3.774958   0.000000
    45  H    5.008841   2.856484   2.942900   4.221763   0.000000
    46  H    6.764818   4.938072   4.976063   4.250406   2.557074
    47  O    8.846688   7.624797   7.618177   5.109107   5.868913
    48  H    9.346247   7.973047   8.148250   5.690072   6.185635
    49  H    9.455030   8.266958   8.093997   5.738301   6.348996
                   46         47         48         49
    46  H    0.000000
    47  O    3.461174   0.000000
    48  H    3.735330   0.977695   0.000000
    49  H    3.905029   0.977350   1.610866   0.000000
 Stoichiometry    C15H26N6OZn(2+)
 Framework group  C1[X(C15H26N6OZn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.393532   -3.185777    1.829638
      2          6           0       -3.965729   -3.405371    0.352686
      3          6           0       -2.604517   -2.842736    0.056449
      4          6           0       -2.193560   -1.735650   -0.667816
      5          7           0       -1.420925   -3.381390    0.584567
      6          6           0       -0.358742   -2.622363    0.192541
      7          7           0       -0.793070   -1.600439   -0.574299
      8          6           0       -3.143873    3.679918    2.324910
      9          6           0       -3.020950    4.023378    0.816051
     10          6           0       -1.889670    3.293181    0.141237
     11          6           0       -1.702029    1.951735   -0.151976
     12          7           0       -0.715506    3.919385   -0.299819
     13          6           0        0.130632    2.989400   -0.829137
     14          7           0       -0.442163    1.769176   -0.756262
     15          6           0        4.078323   -0.203791    3.399404
     16          6           0        4.867011   -0.375611    2.083620
     17          6           0        3.981250   -0.363254    0.866965
     18          6           0        2.619716   -0.157975    0.717733
     19          7           0        4.452593   -0.579813   -0.438279
     20          6           0        3.412505   -0.506971   -1.318728
     21          7           0        2.271942   -0.249638   -0.646972
     22         30           0        0.337128   -0.046752   -1.259542
     23          1           0       -5.397936   -3.591773    1.988814
     24          1           0       -4.414711   -2.119432    2.082742
     25          1           0       -3.719105   -3.692176    2.532031
     26          1           0       -4.690796   -2.926737   -0.314262
     27          1           0       -3.988503   -4.478236    0.117290
     28          1           0       -2.802217   -1.058735   -1.245989
     29          1           0       -1.367392   -4.211431    1.165498
     30          1           0        0.665853   -2.824206    0.461245
     31          1           0       -3.334808    2.610576    2.474661
     32          1           0       -3.978575    4.235365    2.765537
     33          1           0       -2.232686    3.947359    2.872798
     34          1           0       -3.961915    3.774984    0.310470
     35          1           0       -2.883732    5.106019    0.696411
     36          1           0       -2.370476    1.129588    0.043064
     37          1           0       -0.529039    4.914849   -0.236021
     38          1           0        1.105775    3.216498   -1.229432
     39          1           0        3.545454    0.754687    3.426937
     40          1           0        3.354135   -1.015076    3.543535
     41          1           0        4.767322   -0.220956    4.249518
     42          1           0        5.429538   -1.319933    2.114403
     43          1           0        5.613681    0.427125    1.997736
     44          1           0        1.892317    0.056321    1.483672
     45          1           0        5.419494   -0.762257   -0.687096
     46          1           0        3.511013   -0.638816   -2.384474
     47          8           0        0.208952   -0.217396   -3.332378
     48          1           0        0.077318   -1.071319   -3.789953
     49          1           0        0.133428    0.529790   -3.957856
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1952505      0.1536350      0.1177442
 Standard basis: LANL2DZ (5D, 7F)
 There are   270 symmetry adapted cartesian basis functions of A   symmetry.
 There are   268 symmetry adapted basis functions of A   symmetry.
   268 basis functions,   693 primitive gaussians,   270 cartesian basis functions
    88 alpha electrons       88 beta electrons
       nuclear repulsion energy      2013.9475073599 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12812 LenP2D=   49807.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   268 RedAO= T EigKep=  1.62D-03  NBF=   268
 NBsUse=   268 1.00D-06 EigRej= -1.00D+00 NBFU=   268
 Initial guess from the checkpoint file:  "crystal_high_re_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000224   -0.000012   -0.000243 Ang=   0.04 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1056.09083424     A.U. after    8 cycles
            NFock=  8  Conv=0.45D-08     -V/T= 1.9603
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12812 LenP2D=   49807.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000012283    0.000013315    0.000000467
      3        6           0.000044488   -0.000050966    0.000022445
      4        6          -0.000003419    0.000056512    0.000003603
      5        7          -0.000037675    0.000000214   -0.000004400
      6        6          -0.000008430    0.000022901   -0.000010568
      7        7           0.000026270   -0.000041223    0.000000416
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000004390    0.000003331    0.000006513
     10        6           0.000014565    0.000016514   -0.000034575
     11        6          -0.000012937   -0.000024154    0.000032352
     12        7          -0.000016512    0.000025406    0.000027739
     13        6          -0.000014607   -0.000044057    0.000016112
     14        7           0.000020540    0.000036560   -0.000040445
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000002549    0.000000795   -0.000003159
     17        6           0.000012704   -0.000012002   -0.000020630
     18        6          -0.000011674    0.000009264   -0.000000490
     19        7           0.000010524    0.000007737    0.000014597
     20        6          -0.000019932    0.000013493   -0.000003447
     21        7           0.000012826   -0.000005702   -0.000001890
     22       30           0.000009777   -0.000002212    0.000050837
     23        1           0.000002088    0.000000846   -0.000000165
     24        1           0.000000585    0.000004351    0.000002221
     25        1          -0.000001446    0.000000184   -0.000000408
     26        1           0.000003113    0.000003374   -0.000004187
     27        1          -0.000002517    0.000001518    0.000004105
     28        1          -0.000004155   -0.000013895   -0.000009067
     29        1           0.000003922   -0.000005140   -0.000006020
     30        1          -0.000002482   -0.000000562    0.000008717
     31        1           0.000000995   -0.000005123    0.000000178
     32        1           0.000002926   -0.000000593   -0.000002664
     33        1          -0.000000341   -0.000001631    0.000001488
     34        1           0.000004449   -0.000009805    0.000004974
     35        1          -0.000006576   -0.000000629   -0.000006545
     36        1          -0.000005097    0.000002554   -0.000016971
     37        1           0.000000537    0.000000659   -0.000004628
     38        1          -0.000001811    0.000008411    0.000004800
     39        1          -0.000000248    0.000000970   -0.000001196
     40        1           0.000000445   -0.000000190   -0.000001163
     41        1          -0.000000792   -0.000000269   -0.000001402
     42        1          -0.000000188    0.000000879    0.000002754
     43        1           0.000000070   -0.000001025    0.000000862
     44        1           0.000000267   -0.000004986   -0.000001203
     45        1          -0.000000864    0.000000540   -0.000002031
     46        1           0.000002072   -0.000004935    0.000001918
     47        8          -0.000035183   -0.000013452   -0.000047566
     48        1          -0.000003254    0.000003707    0.000005373
     49        1           0.000023820    0.000000979    0.000004294
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000056512 RMS     0.000015365

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000041390 RMS     0.000007634
 Search for a local minimum.
 Step number  29 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   18   19   20   21   22
                                                     23   24   25   26   27
                                                     28   29
 DE= -6.56D-07 DEPred=-1.54D-07 R= 4.25D+00
 Trust test= 4.25D+00 RLast= 2.07D-02 DXMaxT set to 1.80D+00
 ITU=  0  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00026   0.00078   0.00197   0.00226   0.00232
     Eigenvalues ---    0.00233   0.00253   0.00672   0.00773   0.01183
     Eigenvalues ---    0.01357   0.01455   0.01484   0.01676   0.01839
     Eigenvalues ---    0.01855   0.01875   0.01927   0.01954   0.01998
     Eigenvalues ---    0.02057   0.02108   0.02232   0.02299   0.02392
     Eigenvalues ---    0.02973   0.03370   0.03961   0.04040   0.04057
     Eigenvalues ---    0.04175   0.04327   0.04729   0.04948   0.05304
     Eigenvalues ---    0.05309   0.05320   0.05361   0.05362   0.05371
     Eigenvalues ---    0.05550   0.05557   0.05569   0.05933   0.06195
     Eigenvalues ---    0.07502   0.08831   0.09420   0.09444   0.09459
     Eigenvalues ---    0.09507   0.11466   0.11589   0.11618   0.12802
     Eigenvalues ---    0.12894   0.12923   0.13183   0.15952   0.15984
     Eigenvalues ---    0.15991   0.15999   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16001   0.16002   0.16007
     Eigenvalues ---    0.16009   0.16013   0.16024   0.16034   0.16094
     Eigenvalues ---    0.16127   0.16409   0.17783   0.20274   0.21857
     Eigenvalues ---    0.22438   0.22741   0.22785   0.23210   0.23446
     Eigenvalues ---    0.23559   0.24597   0.24686   0.24753   0.25315
     Eigenvalues ---    0.26895   0.27385   0.27442   0.28019   0.31831
     Eigenvalues ---    0.31960   0.32251   0.33710   0.33721   0.33763
     Eigenvalues ---    0.33787   0.33843   0.33905   0.34021   0.34024
     Eigenvalues ---    0.34091   0.34103   0.34155   0.34206   0.34242
     Eigenvalues ---    0.34258   0.34408   0.35741   0.36100   0.36196
     Eigenvalues ---    0.36331   0.36348   0.36374   0.39238   0.39795
     Eigenvalues ---    0.40308   0.42755   0.42880   0.43207   0.45416
     Eigenvalues ---    0.45470   0.45528   0.45576   0.45730   0.46198
     Eigenvalues ---    0.48702   0.49596   0.49630   0.50724   0.53355
     Eigenvalues ---    0.54378   0.54953   0.556871000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    29   28   27   26   25
 RFO step:  Lambda=-3.72079218D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    2.02248   -0.61240   -0.95653    0.59484   -0.04838
 Iteration  1 RMS(Cart)=  0.00490617 RMS(Int)=  0.00000681
 Iteration  2 RMS(Cart)=  0.00001189 RMS(Int)=  0.00000055
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000055
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39531   0.00000   0.00000   0.00000   0.00000  -6.39531
    Y1       -5.00424   0.00001   0.00000   0.00000   0.00000  -5.00424
    Z1        5.81252   0.00000   0.00000   0.00000   0.00000   5.81252
    X8       -3.86639   0.00000   0.00000   0.00000   0.00000  -3.86639
    Y8        7.95286  -0.00002   0.00000   0.00000   0.00000   7.95286
    Z8        5.10348   0.00000   0.00000   0.00000   0.00000   5.10348
   X15        9.87690   0.00000   0.00000   0.00000   0.00000   9.87690
   Y15        0.52829   0.00000   0.00000   0.00000   0.00000   0.52829
   Z15        4.60239  -0.00001   0.00000   0.00000   0.00000   4.60239
    R1        2.93524   0.00000   0.00002   0.00001   0.00004   2.93528
    R2        2.06923   0.00000   0.00000   0.00000   0.00000   2.06923
    R3        2.07147   0.00000   0.00000   0.00000   0.00001   2.07148
    R4        2.07409   0.00000  -0.00001  -0.00001  -0.00001   2.07408
    R5        2.83913   0.00000  -0.00001   0.00000   0.00000   2.83912
    R6        2.06977   0.00000   0.00001   0.00000   0.00001   2.06978
    R7        2.07609   0.00000  -0.00002  -0.00001  -0.00002   2.07607
    R8        2.61786   0.00002  -0.00001   0.00001   0.00000   2.61785
    R9        2.65232  -0.00003   0.00004  -0.00003   0.00001   2.65233
   R10        2.66472   0.00000  -0.00005  -0.00002  -0.00007   2.66465
   R11        2.03789   0.00000   0.00000   0.00000   0.00000   2.03789
   R12        2.57588   0.00001   0.00000   0.00002   0.00001   2.57590
   R13        1.91722   0.00000   0.00000   0.00000   0.00000   1.91723
   R14        2.55009  -0.00001   0.00000   0.00000  -0.00001   2.55008
   R15        2.03770   0.00000   0.00000   0.00000  -0.00001   2.03769
   R16        3.85469   0.00001  -0.00011  -0.00005  -0.00016   3.85454
   R17        2.93348   0.00000   0.00007   0.00004   0.00012   2.93360
   R18        2.07214   0.00000  -0.00001   0.00000  -0.00002   2.07212
   R19        2.06957   0.00000   0.00001   0.00000   0.00001   2.06958
   R20        2.07179   0.00000   0.00001   0.00001   0.00002   2.07180
   R21        2.84613   0.00000  -0.00005  -0.00003  -0.00008   2.84604
   R22        2.07244   0.00000  -0.00004  -0.00002  -0.00007   2.07238
   R23        2.07462   0.00000   0.00000   0.00000   0.00000   2.07462
   R24        2.61893   0.00002   0.00001   0.00000   0.00000   2.61893
   R25        2.64921  -0.00003  -0.00004   0.00000  -0.00004   2.64916
   R26        2.66294   0.00002  -0.00003   0.00000  -0.00003   2.66291
   R27        2.03599  -0.00001   0.00000   0.00000  -0.00001   2.03598
   R28        2.57793   0.00002   0.00003   0.00001   0.00004   2.57798
   R29        1.91767   0.00000   0.00000   0.00000   0.00000   1.91767
   R30        2.55103  -0.00002   0.00002   0.00000   0.00001   2.55104
   R31        2.03768   0.00000   0.00000   0.00000   0.00000   2.03768
   R32        3.85346   0.00002   0.00017   0.00003   0.00021   3.85366
   R33        2.91706   0.00001   0.00001   0.00000   0.00001   2.91708
   R34        2.07301   0.00000  -0.00001   0.00000  -0.00001   2.07300
   R35        2.07303   0.00000   0.00001   0.00000   0.00001   2.07304
   R36        2.06811   0.00000   0.00000   0.00000   0.00000   2.06811
   R37        2.84401   0.00000   0.00000   0.00000   0.00000   2.84400
   R38        2.07795   0.00000   0.00001   0.00000   0.00001   2.07796
   R39        2.07808   0.00000  -0.00001   0.00000  -0.00001   2.07807
   R40        2.61724   0.00001   0.00000   0.00001   0.00001   2.61725
   R41        2.65419  -0.00001   0.00002   0.00000   0.00002   2.65420
   R42        2.66697  -0.00001  -0.00001   0.00000  -0.00001   2.66696
   R43        2.03678   0.00000   0.00000   0.00000   0.00000   2.03678
   R44        2.57882   0.00001   0.00001   0.00000   0.00002   2.57884
   R45        1.91795   0.00000   0.00000   0.00000   0.00000   1.91795
   R46        2.54823  -0.00001  -0.00001   0.00000  -0.00001   2.54822
   R47        2.03784   0.00000   0.00000   0.00000   0.00000   2.03784
   R48        3.85426   0.00000   0.00004   0.00004   0.00008   3.85434
   R49        3.93780   0.00004   0.00033   0.00001   0.00034   3.93813
   R50        1.84758   0.00000  -0.00004  -0.00001  -0.00005   1.84753
   R51        1.84692  -0.00001   0.00000   0.00000   0.00001   1.84693
    A1        1.91606   0.00000   0.00001   0.00001   0.00001   1.91607
    A2        1.94164   0.00000  -0.00004  -0.00001  -0.00005   1.94159
    A3        1.95417   0.00000  -0.00002  -0.00002  -0.00005   1.95412
    A4        1.88536   0.00000   0.00001   0.00000   0.00001   1.88537
    A5        1.87501   0.00000   0.00009   0.00003   0.00011   1.87512
    A6        1.88908   0.00000  -0.00003   0.00000  -0.00003   1.88905
    A7        1.96501   0.00000  -0.00011  -0.00005  -0.00016   1.96485
    A8        1.91230   0.00001  -0.00002  -0.00001  -0.00002   1.91228
    A9        1.91356   0.00000   0.00005   0.00000   0.00005   1.91361
   A10        1.89238   0.00000   0.00007   0.00002   0.00009   1.89246
   A11        1.92010   0.00001   0.00000   0.00003   0.00003   1.92013
   A12        1.85726   0.00000   0.00002   0.00001   0.00003   1.85728
   A13        2.30654  -0.00003   0.00002  -0.00005  -0.00003   2.30651
   A14        2.14853   0.00003  -0.00004   0.00005   0.00001   2.14853
   A15        1.82685   0.00000   0.00000   0.00000  -0.00001   1.82684
   A16        1.91409   0.00000   0.00000   0.00002   0.00001   1.91410
   A17        2.23255   0.00000  -0.00003  -0.00002  -0.00006   2.23249
   A18        2.13640   0.00001   0.00003   0.00001   0.00003   2.13643
   A19        1.91262   0.00000  -0.00001   0.00000  -0.00001   1.91261
   A20        2.18210   0.00001  -0.00005   0.00001  -0.00004   2.18206
   A21        2.18846   0.00000   0.00005   0.00000   0.00005   2.18851
   A22        1.91168   0.00001  -0.00002   0.00001  -0.00001   1.91167
   A23        2.17066  -0.00001   0.00001  -0.00001   0.00000   2.17066
   A24        2.20085   0.00000   0.00001   0.00000   0.00001   2.20085
   A25        1.85952   0.00000   0.00003  -0.00002   0.00002   1.85954
   A26        2.21561  -0.00003   0.00012   0.00001   0.00013   2.21574
   A27        2.20109   0.00003  -0.00021  -0.00003  -0.00024   2.20084
   A28        1.94153   0.00000  -0.00004  -0.00002  -0.00006   1.94147
   A29        1.91687   0.00000  -0.00002   0.00000  -0.00002   1.91685
   A30        1.94546   0.00000   0.00002   0.00002   0.00005   1.94551
   A31        1.88278   0.00000   0.00008   0.00004   0.00012   1.88290
   A32        1.89058   0.00000  -0.00002  -0.00001  -0.00003   1.89055
   A33        1.88458   0.00000  -0.00003  -0.00002  -0.00006   1.88453
   A34        1.96895   0.00001  -0.00007  -0.00003  -0.00010   1.96885
   A35        1.90714   0.00000   0.00004   0.00001   0.00004   1.90719
   A36        1.91135   0.00000   0.00000   0.00002   0.00002   1.91138
   A37        1.90510  -0.00001  -0.00008  -0.00005  -0.00014   1.90496
   A38        1.91283   0.00000   0.00010   0.00004   0.00014   1.91297
   A39        1.85497   0.00000   0.00003   0.00001   0.00004   1.85500
   A40        2.29933   0.00000  -0.00015  -0.00004  -0.00019   2.29914
   A41        2.15737  -0.00001   0.00012   0.00002   0.00014   2.15751
   A42        1.82595   0.00001   0.00001   0.00001   0.00002   1.82598
   A43        1.91471  -0.00001  -0.00001   0.00001   0.00000   1.91471
   A44        2.23485   0.00001  -0.00003  -0.00003  -0.00006   2.23480
   A45        2.13349   0.00000   0.00005   0.00001   0.00006   2.13355
   A46        1.91458  -0.00001   0.00001  -0.00003  -0.00002   1.91456
   A47        2.18010   0.00001   0.00001   0.00002   0.00003   2.18013
   A48        2.18849   0.00000  -0.00002   0.00001  -0.00001   2.18848
   A49        1.90931   0.00002  -0.00004   0.00004   0.00000   1.90930
   A50        2.16685  -0.00002   0.00000  -0.00002  -0.00001   2.16684
   A51        2.20698   0.00000   0.00003  -0.00002   0.00001   2.20699
   A52        1.86022  -0.00001   0.00003  -0.00003   0.00000   1.86022
   A53        2.16866  -0.00001   0.00020   0.00003   0.00023   2.16889
   A54        2.25167   0.00002  -0.00019   0.00000  -0.00019   2.25149
   A55        1.94640   0.00000  -0.00001   0.00000  -0.00002   1.94638
   A56        1.94654   0.00000   0.00000   0.00000   0.00001   1.94655
   A57        1.91635   0.00000   0.00000   0.00000  -0.00001   1.91634
   A58        1.89885   0.00000   0.00000   0.00000   0.00000   1.89885
   A59        1.87552   0.00000   0.00005   0.00001   0.00006   1.87558
   A60        1.87754   0.00000  -0.00003  -0.00001  -0.00005   1.87749
   A61        1.96868   0.00000  -0.00001   0.00001   0.00000   1.96868
   A62        1.91039   0.00000  -0.00005  -0.00002  -0.00006   1.91033
   A63        1.90947   0.00000   0.00004   0.00001   0.00006   1.90953
   A64        1.90792   0.00000  -0.00001  -0.00001  -0.00002   1.90789
   A65        1.90762   0.00000   0.00003   0.00001   0.00004   1.90766
   A66        1.85639   0.00000  -0.00001   0.00000  -0.00001   1.85638
   A67        2.30085  -0.00002  -0.00001   0.00000  -0.00001   2.30084
   A68        2.15615   0.00001   0.00001   0.00000   0.00001   2.15616
   A69        1.82619   0.00000   0.00000   0.00001   0.00000   1.82619
   A70        1.91433   0.00000   0.00000  -0.00001   0.00000   1.91432
   A71        2.23490   0.00000   0.00003   0.00001   0.00004   2.23494
   A72        2.13387   0.00000  -0.00003   0.00000  -0.00003   2.13383
   A73        1.91301   0.00000  -0.00001   0.00000  -0.00001   1.91299
   A74        2.18370   0.00000   0.00000   0.00001   0.00001   2.18371
   A75        2.18648   0.00000   0.00001   0.00000   0.00000   2.18648
   A76        1.91074   0.00000   0.00000   0.00000   0.00000   1.91074
   A77        2.16696   0.00000   0.00001  -0.00001   0.00000   2.16696
   A78        2.20548   0.00000  -0.00001   0.00001   0.00000   2.20548
   A79        1.86051   0.00000   0.00001   0.00000   0.00001   1.86053
   A80        2.11499  -0.00001  -0.00002  -0.00002  -0.00004   2.11495
   A81        2.30735   0.00000   0.00000   0.00002   0.00001   2.30736
   A82        1.96453   0.00000   0.00005   0.00004   0.00009   1.96462
   A83        1.92724   0.00000  -0.00022   0.00009  -0.00014   1.92710
   A84        1.81080   0.00000   0.00115   0.00025   0.00140   1.81221
   A85        1.95734   0.00000  -0.00046  -0.00015  -0.00061   1.95673
   A86        1.87018  -0.00001  -0.00082  -0.00025  -0.00107   1.86910
   A87        1.92726   0.00000   0.00042   0.00005   0.00047   1.92774
   A88        2.14761   0.00000   0.00125   0.00032   0.00158   2.14919
   A89        2.18800  -0.00001  -0.00139  -0.00029  -0.00168   2.18632
   A90        1.93671   0.00001   0.00020   0.00002   0.00023   1.93693
    D1        3.11938   0.00000   0.00046   0.00009   0.00055   3.11993
    D2        1.01205   0.00000   0.00046   0.00010   0.00057   1.01262
    D3       -1.02018   0.00000   0.00042   0.00010   0.00052  -1.01966
    D4        1.03347   0.00000   0.00048   0.00009   0.00057   1.03403
    D5       -1.07386   0.00000   0.00048   0.00011   0.00058  -1.07328
    D6       -3.10609   0.00000   0.00043   0.00010   0.00053  -3.10556
    D7       -1.08286   0.00000   0.00056   0.00011   0.00067  -1.08219
    D8        3.09300   0.00000   0.00056   0.00013   0.00069   3.09369
    D9        1.06077   0.00000   0.00052   0.00012   0.00064   1.06141
   D10       -1.87969   0.00000   0.00337   0.00119   0.00456  -1.87513
   D11        1.19894   0.00000   0.00282   0.00098   0.00380   1.20275
   D12        0.23902   0.00000   0.00332   0.00117   0.00449   0.24351
   D13       -2.96553   0.00000   0.00278   0.00095   0.00373  -2.96180
   D14        2.26354   0.00000   0.00339   0.00120   0.00459   2.26813
   D15       -0.94101   0.00000   0.00284   0.00099   0.00383  -0.93719
   D16        3.08066   0.00000  -0.00045  -0.00025  -0.00069   3.07997
   D17       -0.07950  -0.00001  -0.00087  -0.00029  -0.00115  -0.08065
   D18       -0.00642   0.00000   0.00003  -0.00006  -0.00004  -0.00646
   D19        3.11660  -0.00001  -0.00040  -0.00010  -0.00050   3.11610
   D20       -3.08993   0.00001   0.00041   0.00021   0.00062  -3.08931
   D21        0.05610   0.00000   0.00047   0.00027   0.00074   0.05684
   D22        0.00343   0.00001  -0.00001   0.00004   0.00004   0.00347
   D23       -3.13373   0.00000   0.00005   0.00010   0.00016  -3.13357
   D24        0.00714   0.00000  -0.00003   0.00006   0.00003   0.00717
   D25       -3.01332   0.00000   0.00049   0.00041   0.00089  -3.01243
   D26       -3.11710   0.00000   0.00036   0.00009   0.00045  -3.11664
   D27        0.14562   0.00000   0.00088   0.00044   0.00132   0.14695
   D28        0.00094  -0.00001  -0.00001  -0.00001  -0.00002   0.00092
   D29       -3.13779  -0.00001  -0.00007  -0.00003  -0.00010  -3.13790
   D30        3.13808   0.00000  -0.00008  -0.00007  -0.00014   3.13794
   D31       -0.00065   0.00000  -0.00013  -0.00009  -0.00023  -0.00088
   D32       -0.00487   0.00001   0.00003  -0.00003   0.00000  -0.00487
   D33        3.01690   0.00000  -0.00046  -0.00037  -0.00083   3.01607
   D34        3.13380   0.00000   0.00009  -0.00001   0.00008   3.13389
   D35       -0.12762   0.00000  -0.00040  -0.00035  -0.00074  -0.12836
   D36        0.81095  -0.00001   0.00100  -0.00006   0.00094   0.81189
   D37        3.01316   0.00000   0.00026  -0.00016   0.00010   3.01326
   D38       -1.20485   0.00000   0.00129   0.00007   0.00136  -1.20349
   D39       -2.18677  -0.00001   0.00160   0.00035   0.00195  -2.18482
   D40        0.01545   0.00000   0.00085   0.00025   0.00110   0.01655
   D41        2.08062   0.00000   0.00188   0.00049   0.00237   2.08299
   D42       -1.05830   0.00000   0.00004   0.00003   0.00007  -1.05823
   D43        1.06420   0.00000  -0.00009  -0.00006  -0.00014   1.06406
   D44        3.08948   0.00000  -0.00004  -0.00002  -0.00006   3.08942
   D45       -3.14145   0.00000  -0.00003   0.00000  -0.00004  -3.14149
   D46       -1.01895   0.00000  -0.00016  -0.00009  -0.00025  -1.01920
   D47        1.00633   0.00000  -0.00011  -0.00005  -0.00016   1.00616
   D48        1.05382   0.00000   0.00000   0.00001   0.00002   1.05384
   D49       -3.10686   0.00000  -0.00012  -0.00007  -0.00019  -3.10705
   D50       -1.08158   0.00000  -0.00007  -0.00004  -0.00011  -1.08169
   D51        1.18953   0.00001   0.00555   0.00288   0.00843   1.19796
   D52       -1.91126   0.00001   0.00631   0.00318   0.00949  -1.90177
   D53       -0.93413   0.00001   0.00561   0.00293   0.00854  -0.92559
   D54        2.24827   0.00001   0.00637   0.00322   0.00959   2.25786
   D55       -2.95907   0.00001   0.00557   0.00292   0.00849  -2.95059
   D56        0.22332   0.00001   0.00633   0.00322   0.00955   0.23287
   D57       -3.10581   0.00000   0.00069   0.00027   0.00096  -3.10485
   D58        0.01825   0.00001   0.00088   0.00028   0.00116   0.01941
   D59        0.00067   0.00000   0.00004   0.00001   0.00005   0.00072
   D60        3.12472   0.00001   0.00023   0.00002   0.00026   3.12498
   D61        3.10878   0.00000  -0.00058  -0.00026  -0.00084   3.10793
   D62       -0.03644   0.00000  -0.00054  -0.00031  -0.00085  -0.03729
   D63       -0.00136   0.00000   0.00001  -0.00003  -0.00002  -0.00138
   D64        3.13661   0.00000   0.00005  -0.00008  -0.00003   3.13658
   D65        0.00025   0.00000  -0.00008   0.00001  -0.00007   0.00018
   D66        3.07003   0.00000   0.00048   0.00004   0.00052   3.07054
   D67       -3.12502   0.00000  -0.00025   0.00000  -0.00025  -3.12527
   D68       -0.05524   0.00000   0.00030   0.00003   0.00033  -0.05491
   D69        0.00158   0.00000  -0.00006   0.00004  -0.00002   0.00156
   D70       -3.13063   0.00000   0.00019  -0.00004   0.00015  -3.13048
   D71       -3.13637   0.00000  -0.00010   0.00009  -0.00001  -3.13638
   D72        0.01460   0.00000   0.00015   0.00002   0.00016   0.01476
   D73       -0.00111  -0.00001   0.00008  -0.00003   0.00005  -0.00106
   D74       -3.06630   0.00000  -0.00053  -0.00006  -0.00059  -3.06690
   D75        3.13083   0.00000  -0.00017   0.00005  -0.00013   3.13071
   D76        0.06564   0.00000  -0.00079   0.00002  -0.00077   0.06487
   D77       -0.13166   0.00000  -0.00369  -0.00121  -0.00490  -0.13656
   D78       -2.31756   0.00000  -0.00307  -0.00124  -0.00430  -2.32186
   D79        1.84805   0.00000  -0.00276  -0.00104  -0.00380   1.84425
   D80        2.92132   0.00000  -0.00298  -0.00118  -0.00416   2.91715
   D81        0.73541  -0.00001  -0.00236  -0.00121  -0.00357   0.73185
   D82       -1.38216   0.00000  -0.00206  -0.00101  -0.00307  -1.38523
   D83       -1.06581   0.00000   0.00010   0.00002   0.00012  -1.06569
   D84        3.08914   0.00000   0.00016   0.00004   0.00020   3.08935
   D85        1.06139   0.00000   0.00017   0.00005   0.00022   1.06160
   D86        1.06108   0.00000   0.00010   0.00002   0.00012   1.06120
   D87       -1.06715   0.00000   0.00016   0.00004   0.00020  -1.06695
   D88       -3.09491   0.00000   0.00017   0.00005   0.00021  -3.09469
   D89        3.14053   0.00000   0.00006   0.00001   0.00006   3.14060
   D90        1.01230   0.00000   0.00011   0.00003   0.00014   1.01244
   D91       -1.01546   0.00000   0.00012   0.00003   0.00016  -1.01530
   D92        0.06824   0.00000  -0.00196  -0.00063  -0.00258   0.06566
   D93       -3.07451   0.00000  -0.00171  -0.00066  -0.00237  -3.07688
   D94        2.19787   0.00000  -0.00203  -0.00065  -0.00268   2.19519
   D95       -0.94488   0.00000  -0.00179  -0.00068  -0.00247  -0.94735
   D96       -2.05999   0.00000  -0.00203  -0.00066  -0.00269  -2.06268
   D97        1.08044   0.00000  -0.00178  -0.00069  -0.00247   1.07797
   D98       -3.14122   0.00000   0.00011   0.00011   0.00021  -3.14101
   D99        0.01513   0.00000   0.00008   0.00004   0.00012   0.01526
   D100       0.00137   0.00000  -0.00011   0.00014   0.00003   0.00140
   D101      -3.12546   0.00000  -0.00013   0.00007  -0.00006  -3.12552
   D102       3.14112   0.00000  -0.00011  -0.00009  -0.00020   3.14092
   D103      -0.00074   0.00000  -0.00024  -0.00007  -0.00031  -0.00104
   D104      -0.00137   0.00000   0.00008  -0.00012  -0.00004  -0.00140
   D105       3.13996   0.00000  -0.00005  -0.00009  -0.00014   3.13982
   D106      -0.00089   0.00000   0.00010  -0.00010  -0.00001  -0.00090
   D107       3.11610   0.00000  -0.00041  -0.00024  -0.00064   3.11545
   D108       3.12695   0.00000   0.00012  -0.00004   0.00008   3.12703
   D109      -0.03924   0.00000  -0.00038  -0.00018  -0.00056  -0.03980
   D110       0.00086   0.00000  -0.00003   0.00006   0.00003   0.00090
   D111      -3.14029   0.00000  -0.00027   0.00001  -0.00026  -3.14055
   D112      -3.14046   0.00000   0.00010   0.00003   0.00014  -3.14033
   D113       0.00157   0.00000  -0.00015  -0.00001  -0.00016   0.00141
   D114       0.00001   0.00000  -0.00004   0.00003  -0.00001  -0.00001
   D115      -3.11317   0.00000   0.00054   0.00018   0.00072  -3.11245
   D116       3.14115   0.00000   0.00021   0.00007   0.00029   3.14144
   D117       0.02797   0.00000   0.00079   0.00023   0.00102   0.02900
   D118      -1.16093   0.00000  -0.00029  -0.00022  -0.00051  -1.16144
   D119       1.04532   0.00001  -0.00075  -0.00022  -0.00097   1.04435
   D120       3.12975   0.00000  -0.00180  -0.00060  -0.00240   3.12734
   D121       1.94884   0.00000  -0.00094  -0.00039  -0.00134   1.94750
   D122      -2.12810   0.00001  -0.00140  -0.00039  -0.00179  -2.12989
   D123      -0.04367   0.00000  -0.00245  -0.00078  -0.00323  -0.04690
   D124      -0.50570   0.00000  -0.00363  -0.00028  -0.00391  -0.50962
   D125       2.46354   0.00001  -0.00306   0.00014  -0.00292   2.46061
   D126      -2.58731   0.00000  -0.00389  -0.00033  -0.00421  -2.59152
   D127       0.38193   0.00001  -0.00331   0.00009  -0.00323   0.37870
   D128       1.55945   0.00000  -0.00305  -0.00001  -0.00307   1.55639
   D129      -1.75449   0.00001  -0.00248   0.00040  -0.00208  -1.75657
         Item               Value     Threshold  Converged?
 Maximum Force            0.000041     0.000450     YES
 RMS     Force            0.000008     0.000300     YES
 Maximum Displacement     0.021333     0.001800     NO 
 RMS     Displacement     0.004909     0.001200     NO 
 Predicted change in Energy=-1.978812D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384250   -2.648132    3.075852
      2          6           0       -3.300912   -3.001618    1.565625
      3          6           0       -2.042209   -2.492305    0.922607
      4          6           0       -1.805736   -1.456360    0.033799
      5          7           0       -0.769926   -3.009051    1.212831
      6          6           0        0.175983   -2.305477    0.528507
      7          7           0       -0.420520   -1.341345   -0.203364
      8          6           0       -2.046003    4.208473    2.700645
      9          6           0       -2.271872    4.419795    1.179380
     10          6           0       -1.322517    3.615358    0.330952
     11          6           0       -1.208748    2.251290    0.114068
     12          7           0       -0.274970    4.180061   -0.410005
     13          6           0        0.429009    3.193623   -1.036437
     14          7           0       -0.116258    1.995212   -0.738338
     15          6           0        5.226630    0.279561    2.435481
     16          6           0        5.695702   -0.018246    0.995294
     17          6           0        4.557070   -0.086577    0.013550
     18          6           0        3.197491    0.133751    0.159138
     19          7           0        4.719671   -0.418250   -1.341551
     20          6           0        3.507044   -0.396026   -1.967128
     21          7           0        2.549032   -0.061543   -1.079052
     22         30           0        0.525828    0.129368   -1.253097
     23          1           0       -4.326138   -3.020331    3.492166
     24          1           0       -3.349213   -1.563769    3.232507
     25          1           0       -2.567764   -3.104631    3.649952
     26          1           0       -4.158305   -2.568215    1.039621
     27          1           0       -3.375293   -4.090071    1.436474
     28          1           0       -2.529425   -0.817477   -0.446887
     29          1           0       -0.586447   -3.789821    1.834162
     30          1           0        1.234728   -2.504612    0.574686
     31          1           0       -2.194649    3.159219    2.982298
     32          1           0       -2.759560    4.813759    3.269742
     33          1           0       -1.034535    4.506023    3.001282
     34          1           0       -3.302626    4.145162    0.924876
     35          1           0       -2.168763    5.485782    0.937928
     36          1           0       -1.819067    1.461354    0.519397
     37          1           0       -0.076303    5.173342   -0.470968
     38          1           0        1.290719    3.367924   -1.660768
     39          1           0        4.716886    1.248750    2.500344
     40          1           0        4.551504   -0.500540    2.808392
     41          1           0        6.090472    0.317288    3.106346
     42          1           0        6.247424   -0.969287    0.979125
     43          1           0        6.406081    0.757502    0.674595
     44          1           0        2.663116    0.424479    1.048864
     45          1           0        5.604644   -0.640010   -1.786231
     46          1           0        3.361015   -0.615931   -3.012700
     47          8           0       -0.070083   -0.201811   -3.222398
     48          1           0       -0.300805   -1.086210   -3.569444
     49          1           0       -0.286387    0.496128   -3.871486
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553282   0.000000
     3  C    2.542011   1.502399   0.000000
     4  C    3.628514   2.640050   1.385309   0.000000
     5  N    3.230449   2.555466   1.403552   2.207683   0.000000
     6  C    4.391086   3.694458   2.260662   2.212000   1.363106
     7  N    4.609192   3.765964   2.285256   1.410071   2.215612
     8  C    6.996050   7.405976   6.932666   6.265790   7.478945
     9  C    7.401998   7.502365   6.920679   6.004901   7.579229
    10  C    7.142586   7.015899   6.178314   5.103345   6.705659
    11  C    6.124485   5.837569   4.883655   3.756263   5.391756
    12  N    8.273031   8.039648   7.029897   5.857427   7.386603
    13  C    8.098023   7.685314   6.501888   5.268950   6.705954
    14  N    6.840210   6.357561   5.158085   3.919679   5.410822
    15  C    9.117496   9.178331   7.925153   7.631230   6.947556
    16  C    9.679388   9.495517   8.124132   7.698326   7.127173
    17  C    8.888410   8.523748   7.082683   6.508611   6.193224
    18  C    7.717863   7.351053   5.910458   5.251328   5.169901
    19  N    9.495229   8.913765   7.426381   6.749089   6.585803
    20  C    8.831397   8.100476   6.598422   5.775262   5.935698
    21  N    7.691392   7.061175   5.567292   4.706161   4.995599
    22  Zn   6.460885   5.691415   4.266342   3.099489   4.196362
    23  H    1.094989   2.182430   3.478186   4.556175   4.223995
    24  H    1.096180   2.201871   2.811774   3.553250   3.580594
    25  H    1.097557   2.211908   2.844215   4.046485   3.030002
    26  H    2.179859   1.095281   2.120688   2.789710   3.421322
    27  H    2.183307   1.098609   2.143369   3.371563   2.829586
    28  H    4.061000   3.068529   2.217644   1.078405   3.263970
    29  H    3.266948   2.839312   2.152608   3.189515   1.014553
    30  H    5.254654   4.669154   3.295378   3.261259   2.163406
    31  H    5.928679   6.417686   6.017083   5.490762   6.573310
    32  H    7.490504   8.017306   7.707282   7.120077   8.329819
    33  H    7.530515   7.972594   7.369728   6.704530   7.729483
    34  H    7.126163   7.175446   6.756080   5.866153   7.594751
    35  H    8.497570   8.585554   7.979106   7.010177   8.613624
    36  H    5.086564   4.817528   3.980426   2.957878   4.643928
    37  H    9.203146   9.020852   8.035482   6.870129   8.382591
    38  H    8.971278   8.489037   7.219731   5.977734   7.291751
    39  H    9.008069   9.122741   7.884802   7.479710   7.063403
    40  H    8.225563   8.334285   7.141454   7.001890   6.095578
    41  H    9.927991  10.079040   8.877107   8.656586   7.855890
    42  H    9.999197   9.779830   8.428571   8.123070   7.311530
    43  H   10.640252  10.447518   9.055184   8.529111   8.122297
    44  H    7.079566   6.897449   5.537477   4.953640   4.858167
    45  H   10.415020   9.804135   8.321248   7.674156   7.432488
    46  H    9.311225   8.428157   6.942784   6.056632   6.375485
    47  O    7.525699   6.418905   5.129982   3.897333   5.295435
    48  H    7.490474   6.248068   5.018776   3.922396   5.175668
    49  H    8.230956   7.133285   5.915824   4.622973   6.194382
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349445   0.000000
     8  C    7.217129   6.471162   0.000000
     9  C    7.186439   6.207271   1.552392   0.000000
    10  C    6.110714   5.066359   2.547678   1.506062   0.000000
    11  C    4.780520   3.691760   3.349916   2.639609   1.385880
    12  N    6.568589   5.527188   3.579596   2.563442   1.401878
    13  C    5.723040   4.688459   4.595801   3.702445   2.261737
    14  N    4.492909   3.392843   4.522062   3.768676   2.285458
    15  C    5.985651   6.440585   8.270299   8.657186   7.645124
    16  C    5.993048   6.371463   8.983728   9.122079   7.930941
    17  C    4.937877   5.137888   8.322770   8.264442   6.955186
    18  C    3.900741   3.923941   7.110334   7.023176   5.708029
    19  N    5.263445   5.345010   9.138941   8.868114   7.454884
    20  C    4.579320   4.407976   8.592197   8.154049   6.685584
    21  N    3.640172   3.350068   7.323489   6.958737   5.522373
    22  Zn   3.037265   2.039733   6.235823   5.670259   4.251790
    23  H    5.437222   5.632920   7.621097   8.057572   7.940238
    24  H    4.504303   4.520169   5.941381   6.417089   6.272948
    25  H    4.232045   4.750566   7.392896   7.925167   7.597675
    26  H    4.372221   4.125683   7.290015   7.239506   6.839626
    27  H    4.076854   4.356059   8.498880   8.584955   8.050448
    28  H    3.238019   2.186601   5.949859   5.489999   4.659580
    29  H    2.118799   3.189683   8.176417   8.406378   7.591977
    30  H    1.078299   2.167578   7.768424   7.785198   6.637239
    31  H    6.442351   5.792327   1.096520   2.201256   2.828128
    32  H    8.174063   7.444385   1.095174   2.182352   3.483926
    33  H    7.346870   6.696154   1.096352   2.204035   2.829643
    34  H    7.339521   6.299303   2.176342   1.096654   2.134074
    35  H    8.146728   7.139227   2.180312   1.097843   2.140803
    36  H    4.262549   3.214566   3.515110   3.064797   2.218515
    37  H    7.549525   6.529260   3.856140   2.848158   2.150218
    38  H    6.182479   5.218196   5.555372   4.675994   3.295023
    39  H    6.094298   6.357008   7.384900   7.787375   6.839699
    40  H    5.253652   5.873555   8.106387   8.568655   7.588311
    41  H    6.964577   7.489877   9.028186   9.511706   8.575109
    42  H    6.233046   6.782196   9.927425  10.082694   8.873732
    43  H    6.943868   7.195724   9.351567   9.432606   8.247221
    44  H    3.729512   3.767627   6.262810   6.350881   5.155810
    45  H    6.132060   6.268966  10.108028   9.820182   8.400963
    46  H    5.053627   4.766403   9.227839   8.640687   7.142779
    47  O    4.307581   3.245907   7.644429   6.751500   5.363363
    48  H    4.301993   3.377857   8.390077   7.533427   6.193684
    49  H    5.236671   4.104804   7.750526   6.696907   5.335134
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.206071   0.000000
    13  C    2.212216   1.364207   0.000000
    14  N    1.409151   2.215074   1.349951   0.000000
    15  C    7.119745   7.319720   6.600239   6.446940   0.000000
    16  C    7.321119   7.433006   6.494775   6.390490   1.543650
    17  C    6.222570   6.460048   5.376159   5.170994   2.539314
    18  C    4.888860   5.362326   4.296128   3.905309   3.052933
    19  N    6.662688   6.852640   5.616806   5.438278   3.874264
    20  C    5.794683   6.137494   4.819344   4.511791   4.774553
    21  N    4.570956   5.139437   3.884897   3.383799   4.431459
    22  Zn   3.062752   4.214285   3.073431   2.039271   5.977098
    23  H    6.994259   9.136988   9.040625   7.795892  10.161754
    24  H    5.372237   7.463943   7.425068   6.235861   8.807849
    25  H    6.560129   8.649098   8.403029   7.160683   8.583722
    26  H    5.725746   7.919655   7.651944   6.350130   9.906324
    27  H    6.830486   9.023113   8.581387   7.237527   9.699731
    28  H    3.387653   5.482637   5.018847   3.717464   8.346732
    29  H    6.311973   8.285669   7.618398   6.348657   7.121329
    30  H    5.366689   6.923414   5.976185   4.878280   5.210515
    31  H    3.165925   4.029268   4.799478   4.417890   7.979149
    32  H    4.350809   4.485008   5.597766   5.567401   9.221397
    33  H    3.667448   3.509996   4.490827   4.596973   7.575308
    34  H    2.937429   3.309052   4.321721   4.188259   9.485410
    35  H    3.473084   2.666137   3.987547   4.382548   9.167292
    36  H    1.077395   3.261808   3.236545   2.183223   7.396611
    37  H    3.187959   1.014787   2.119995   3.189606   7.779308
    38  H    3.262552   2.162257   1.078292   2.171358   6.465960
    39  H    6.466261   6.479302   5.888739   5.865624   1.096984
    40  H    6.929102   7.453923   6.739772   6.371505   1.097003
    41  H    8.122358   8.234355   7.582093   7.491363   1.094398
    42  H    8.167921   8.425384   7.432784   7.227336   2.173158
    43  H    7.780180   7.584637   6.677403   6.787430   2.172614
    44  H    4.382056   4.986487   4.124061   3.658717   2.918101
    45  H    7.641535   7.726380   6.484299   6.385232   4.337206
    46  H    6.235412   6.557129   5.197593   4.907363   5.827959
    47  O    4.294912   5.210790   4.068967   3.316564   7.765210
    48  H    5.052873   6.141362   5.026502   4.188601   8.275083
    49  H    4.451515   5.055031   3.978163   3.477473   8.379624
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.504982   0.000000
    18  C    2.638810   1.384989   0.000000
    19  N    2.563881   1.404544   2.207669   0.000000
    20  C    3.702551   2.263051   2.213028   1.364663   0.000000
    21  N    3.769127   2.286182   1.411296   2.215360   1.348460
    22  Zn   5.639561   4.231068   3.021955   4.230369   3.110229
    23  H   10.755657   9.980935   8.812622  10.581224   9.902000
    24  H    9.444801   8.663319   7.428762   9.345647   8.683783
    25  H    9.211832   8.549581   7.477370   9.232467   8.705827
    26  H   10.178691   9.119710   7.885658   9.439851   8.515663
    27  H    9.952756   8.998615   7.916676   9.312795   8.520390
    28  H    8.388764   7.138952   5.836923   7.314998   6.239208
    29  H    7.375221   6.594271   5.702483   7.043262   6.536384
    30  H    5.124375   4.147255   3.314525   4.491069   4.008787
    31  H    8.735108   8.058186   6.796975   8.905154   8.345411
    32  H   10.000642   9.388778   8.189310  10.226281   9.686949
    33  H    8.353986   7.828446   6.715995   8.730380   8.327132
    34  H    9.915081   8.972901   7.676542   9.503614   8.680881
    35  H    9.599345   8.783080   7.618887   9.354365   8.674665
    36  H    7.673815   6.580813   5.201747   7.053448   6.164424
    37  H    7.900541   7.026354   6.042536   7.417895   6.789457
    38  H    6.158302   5.040433   4.172256   5.118078   4.378730
    39  H    2.197393   2.827151   3.005500   4.187965   4.911956
    40  H    2.197526   2.825339   3.042076   4.154164   4.889521
    41  H    2.173699   3.475603   4.133891   4.712101   5.737862
    42  H    1.099608   2.137477   3.345319   2.832527   4.064322
    43  H    1.099669   2.137356   3.309049   2.879447   4.088244
    44  H    3.065200   2.218134   1.077819   3.264000   3.237538
    45  H    2.851624   2.154741   3.190227   1.014936   2.119476
    46  H    4.676752   3.296810   3.263329   2.162814   1.078380
    47  O    7.146111   5.647583   4.714280   5.150357   3.795954
    48  H    7.611535   6.118502   5.256301   5.533069   4.188494
    49  H    7.728876   6.236356   5.339912   5.683069   4.337354
                   21         22         23         24         25
    21  N    0.000000
    22  Zn   2.039630   0.000000
    23  H    8.770315   7.481959   0.000000
    24  H    7.458922   6.164682   1.772957   0.000000
    25  H    7.602990   6.638445   1.767451   1.777408   0.000000
    26  H    7.467298   5.871509   2.499511   2.544069   3.103448
    27  H    7.593058   6.344778   2.504859   3.099776   2.553953
    28  H    5.173180   3.298646   4.857663   3.842778   4.692189
    29  H    5.676099   5.111591   4.162497   3.813601   2.773480
    30  H    3.229680   3.283471   6.300864   5.381609   4.927091
    31  H    7.026406   5.875336   6.556680   4.868495   6.310373
    32  H    8.417941   7.293378   7.992284   6.404838   7.929833
    33  H    7.096037   6.299967   8.229315   6.500275   7.790611
    34  H    7.480241   5.960473   7.680029   6.157858   7.779817
    35  H    7.556363   6.383776   9.139604   7.506979   9.017177
    36  H    4.894338   3.227144   5.933655   4.342083   5.586514
    37  H    5.887798   5.139646  10.045088   8.355617   9.576753
    38  H    3.699052   3.352536   9.945432   8.354322   9.218764
    39  H    4.385036   5.736401  10.049131   8.573697   8.563857
    40  H    4.394865   5.753134   9.253617   7.983212   7.627155
    41  H    5.495714   7.071444  10.945059   9.626108   9.325776
    42  H    4.328764   6.239112  11.059945   9.875556   9.455187
    43  H    4.315431   6.219961  11.721402  10.348767  10.212674
    44  H    2.185695   3.155014   8.166156   6.698472   6.825128
    45  H    3.189278   5.164353  11.495557  10.305951  10.120015
    46  H    2.169252   3.419057  10.353103   9.215648   9.259318
    47  O    3.387236   2.083971   8.434657   7.367050   7.867272
    48  H    3.920913   2.743431   8.355265   7.469095   7.831526
    49  H    4.018493   2.765893   9.105407   8.005672   8.645356
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.756885   0.000000
    28  H    2.815678   3.869421   0.000000
    29  H    3.857691   2.833014   4.220566   0.000000
    30  H    5.413410   4.950622   4.249574   2.560219   0.000000
    31  H    6.358730   7.505711   5.261701   7.224520   7.045297
    32  H    7.837313   9.111431   6.751082   8.989154   8.762204
    33  H    7.978151   9.045474   6.516458   8.389516   7.758023
    34  H    6.768662   8.251428   5.206473   8.436135   8.057897
    35  H    8.296716   9.664431   6.463658   9.452183   8.692646
    36  H    4.688293   5.837910   2.575148   5.551828   5.005757
    37  H    8.881234  10.016610   6.473661   9.268881   7.858954
    38  H    8.498335   9.326642   5.795221   8.183617   6.283873
    39  H    9.770974   9.752855   8.091013   7.345497   5.470037
    40  H    9.124944   8.809144   7.799798   6.177948   4.472891
    41  H   10.845963  10.574214   9.392326   7.941540   6.160412
    42  H   10.528031  10.126458   8.893236   7.442332   5.258129
    43  H   11.081511  10.943249   9.142294   8.421294   6.115085
    44  H    7.449032   7.549423   5.544565   5.379282   3.293131
    45  H   10.344979  10.145345   8.245509   7.833145   5.305359
    46  H    8.762014   8.788780   6.428164   7.010571   4.577942
    47  O    6.362251   6.909998   3.759104   6.221676   4.628528
    48  H    6.190325   6.598096   3.845689   6.048971   4.641501
    49  H    6.964260   7.664790   4.299378   7.142395   5.575543
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.771793   0.000000
    33  H    1.777668   1.772705   0.000000
    34  H    2.536273   2.498067   3.096114   0.000000
    35  H    3.097259   2.497601   2.550261   1.755870   0.000000
    36  H    3.014911   4.437064   4.005652   3.093248   4.061216
    37  H    4.524281   4.617583   3.663338   3.662608   2.541849
    38  H    5.809424   6.542562   5.332615   5.328084   4.817319
    39  H    7.186897   8.318564   6.628696   8.670864   8.234425
    40  H    7.676892   9.050208   7.503780   9.317593   9.192208
    41  H    8.759863   9.928142   8.265728  10.375053   9.981500
    42  H    9.608635  10.946063   9.332474  10.833466  10.606688
    43  H    9.223139  10.353597   8.650297  10.285809   9.795607
    44  H    5.900411   7.321440   5.843249   7.031994   6.998296
    45  H    9.899595  11.192245   9.668538  10.468402  10.265098
    46  H    9.003175  10.315621   9.040091   9.087168   9.133280
    47  O    7.369434   8.633487   7.863082   6.822418   7.352652
    48  H    8.033407   9.361067   8.659438   7.521775   8.185154
    49  H    7.596570   8.703773   7.992117   6.739306   7.181258
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.218637   0.000000
    38  H    4.249576   2.558106   0.000000
    39  H    6.832864   6.870646   5.791751   0.000000
    40  H    7.047886   8.022701   6.750639   1.783888   0.000000
    41  H    8.400119   8.625981   7.420875   1.766804   1.768061
    42  H    8.437277   8.934438   7.095728   3.094567   2.538127
    43  H    8.256667   7.926743   6.199609   2.535363   3.094385
    44  H    4.630918   5.689113   4.229592   2.646542   2.741826
    45  H    8.052524   8.233962   5.889756   4.767625   4.715837
    46  H    6.604852   7.196612   4.688810   5.975707   5.942701
    47  O    4.452650   6.038433   4.127163   7.600591   7.603864
    48  H    5.051121   6.988057   5.100519   8.214109   8.035217
    49  H    4.749803   5.786535   3.952436   8.136302   8.307787
                   41         42         43         44         45
    41  H    0.000000
    42  H    2.490980   0.000000
    43  H    2.491348   1.760600   0.000000
    44  H    3.998936   3.846390   3.776343   0.000000
    45  H    5.008967   2.858108   2.941258   4.221787   0.000000
    46  H    6.764877   4.938713   4.975428   4.250390   2.557084
    47  O    8.847311   7.625793   7.618893   5.109432   5.870020
    48  H    9.347962   7.973861   8.148218   5.691729   6.184923
    49  H    9.454441   8.268407   8.094708   5.737120   6.351642
                   46         47         48         49
    46  H    0.000000
    47  O    3.462355   0.000000
    48  H    3.733638   0.977668   0.000000
    49  H    3.908673   0.977354   1.610972   0.000000
 Stoichiometry    C15H26N6OZn(2+)
 Framework group  C1[X(C15H26N6OZn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.391703   -3.182777    1.831477
      2          6           0       -3.962014   -3.409561    0.356139
      3          6           0       -2.601411   -2.846191    0.058516
      4          6           0       -2.191764   -1.739606   -0.667252
      5          7           0       -1.417167   -3.382755    0.587311
      6          6           0       -0.355895   -2.622978    0.194248
      7          7           0       -0.791470   -1.602605   -0.573941
      8          6           0       -3.145646    3.683913    2.322007
      9          6           0       -3.026311    4.020301    0.811205
     10          6           0       -1.893363    3.290896    0.138436
     11          6           0       -1.705298    1.949754   -0.155901
     12          7           0       -0.717431    3.917179   -0.297700
     13          6           0        0.130157    2.987501   -0.825295
     14          7           0       -0.443409    1.767425   -0.755984
     15          6           0        4.078659   -0.195246    3.398756
     16          6           0        4.867045   -0.371603    2.083384
     17          6           0        3.981320   -0.360454    0.866692
     18          6           0        2.619737   -0.155621    0.717268
     19          7           0        4.452705   -0.578218   -0.438345
     20          6           0        3.412572   -0.506526   -1.318849
     21          7           0        2.271971   -0.248760   -0.647335
     22         30           0        0.336890   -0.048013   -1.259913
     23          1           0       -5.395374   -3.590076    1.991955
     24          1           0       -4.415439   -2.115087    2.078631
     25          1           0       -3.716752   -3.683747    2.537241
     26          1           0       -4.687192   -2.935679   -0.314080
     27          1           0       -3.982725   -4.483686    0.126425
     28          1           0       -2.801220   -1.064452   -1.246637
     29          1           0       -1.362670   -4.212031    1.169247
     30          1           0        0.668936   -2.823191    0.463256
     31          1           0       -3.332309    2.614619    2.477323
     32          1           0       -3.981711    4.238495    2.761144
     33          1           0       -2.234640    3.957463    2.867190
     34          1           0       -3.966999    3.765723    0.308267
     35          1           0       -2.893427    5.102847    0.685923
     36          1           0       -2.374909    1.127718    0.035561
     37          1           0       -0.530751    4.912478   -0.231963
     38          1           0        1.106838    3.214688   -1.221771
     39          1           0        3.547471    0.764221    3.423969
     40          1           0        3.353050   -1.004917    3.544841
     41          1           0        4.767628   -0.211633    4.248908
     42          1           0        5.427739   -1.316943    2.116416
     43          1           0        5.615281    0.429467    1.995624
     44          1           0        1.892260    0.059232    1.482976
     45          1           0        5.419662   -0.760586   -0.687007
     46          1           0        3.511128   -0.639195   -2.384489
     47          8           0        0.208295   -0.215798   -3.333135
     48          1           0        0.080320   -1.068798   -3.793405
     49          1           0        0.129816    0.533171   -3.956116
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1952689      0.1536480      0.1177488
 Standard basis: LANL2DZ (5D, 7F)
 There are   270 symmetry adapted cartesian basis functions of A   symmetry.
 There are   268 symmetry adapted basis functions of A   symmetry.
   268 basis functions,   693 primitive gaussians,   270 cartesian basis functions
    88 alpha electrons       88 beta electrons
       nuclear repulsion energy      2013.9791686095 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12811 LenP2D=   49805.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   268 RedAO= T EigKep=  1.62D-03  NBF=   268
 NBsUse=   268 1.00D-06 EigRej= -1.00D+00 NBFU=   268
 Initial guess from the checkpoint file:  "crystal_high_re_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000366   -0.000018   -0.000359 Ang=   0.06 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1056.09083517     A.U. after    8 cycles
            NFock=  8  Conv=0.61D-08     -V/T= 1.9603
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12811 LenP2D=   49805.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000012610    0.000014127   -0.000009907
      3        6           0.000054569   -0.000048753    0.000030017
      4        6          -0.000019454    0.000046417   -0.000014640
      5        7          -0.000047723    0.000010380   -0.000000351
      6        6          -0.000010707    0.000016737   -0.000001758
      7        7           0.000036068   -0.000037849   -0.000002937
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000006947    0.000011402   -0.000002359
     10        6          -0.000008243   -0.000011222   -0.000014986
     11        6          -0.000018920   -0.000010997    0.000017246
     12        7           0.000011295    0.000023819    0.000028584
     13        6          -0.000014129   -0.000029461    0.000036385
     14        7           0.000015727    0.000021885   -0.000070439
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000003037   -0.000001918    0.000002342
     17        6           0.000012598   -0.000012080   -0.000021325
     18        6          -0.000009562    0.000004709    0.000001073
     19        7           0.000003504    0.000007702    0.000017537
     20        6          -0.000007847    0.000028412   -0.000004528
     21        7           0.000002098   -0.000019600   -0.000012652
     22       30           0.000009195    0.000005043    0.000043047
     23        1           0.000001219    0.000000877    0.000000599
     24        1          -0.000001082    0.000003280    0.000001627
     25        1          -0.000002506   -0.000001938   -0.000001566
     26        1           0.000003234    0.000001886   -0.000002527
     27        1          -0.000003729    0.000000259    0.000003889
     28        1          -0.000002056   -0.000006213   -0.000002304
     29        1           0.000008042   -0.000005003   -0.000006349
     30        1          -0.000002070   -0.000004551    0.000003929
     31        1           0.000000897   -0.000004380   -0.000001756
     32        1           0.000003913   -0.000000308   -0.000002097
     33        1           0.000001039   -0.000000418    0.000002728
     34        1           0.000005186   -0.000013297    0.000008896
     35        1          -0.000009992   -0.000001658   -0.000010302
     36        1          -0.000002704    0.000002499   -0.000006300
     37        1           0.000000367    0.000000174   -0.000005866
     38        1          -0.000006917    0.000005045   -0.000005357
     39        1          -0.000000381    0.000002605    0.000000417
     40        1           0.000000092    0.000000617   -0.000001315
     41        1          -0.000000812    0.000001117   -0.000001157
     42        1           0.000001400    0.000001821   -0.000000714
     43        1          -0.000001424    0.000002247    0.000001925
     44        1           0.000001986   -0.000002039    0.000000522
     45        1          -0.000000830   -0.000000780   -0.000001947
     46        1           0.000002960   -0.000010144    0.000002872
     47        8          -0.000003730    0.000031319    0.000000982
     48        1          -0.000015164   -0.000005047    0.000005718
     49        1           0.000013679   -0.000021923   -0.000013509
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000070439 RMS     0.000015198

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000041655 RMS     0.000008151
 Search for a local minimum.
 Step number  30 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   18   19   20   21   22
                                                     23   24   25   26   27
                                                     28   29   30
 DE= -9.33D-07 DEPred=-1.98D-07 R= 4.71D+00
 Trust test= 4.71D+00 RLast= 2.93D-02 DXMaxT set to 1.80D+00
 ITU=  0  0  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00015   0.00068   0.00196   0.00227   0.00232
     Eigenvalues ---    0.00234   0.00254   0.00654   0.00713   0.01113
     Eigenvalues ---    0.01408   0.01441   0.01462   0.01587   0.01846
     Eigenvalues ---    0.01850   0.01858   0.01939   0.01953   0.01996
     Eigenvalues ---    0.02047   0.02189   0.02227   0.02327   0.02506
     Eigenvalues ---    0.02980   0.03376   0.03993   0.04042   0.04064
     Eigenvalues ---    0.04180   0.04310   0.04664   0.04963   0.05307
     Eigenvalues ---    0.05312   0.05324   0.05350   0.05364   0.05373
     Eigenvalues ---    0.05550   0.05557   0.05571   0.06093   0.06312
     Eigenvalues ---    0.07455   0.09040   0.09422   0.09442   0.09454
     Eigenvalues ---    0.09935   0.11403   0.11545   0.12106   0.12813
     Eigenvalues ---    0.12891   0.12919   0.13036   0.15830   0.15984
     Eigenvalues ---    0.15990   0.15999   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16002   0.16002   0.16008
     Eigenvalues ---    0.16009   0.16011   0.16017   0.16034   0.16088
     Eigenvalues ---    0.16122   0.16431   0.18394   0.20271   0.21876
     Eigenvalues ---    0.22377   0.22751   0.22789   0.23334   0.23524
     Eigenvalues ---    0.23582   0.24469   0.24676   0.24789   0.25500
     Eigenvalues ---    0.26509   0.27427   0.27489   0.28066   0.31830
     Eigenvalues ---    0.31959   0.32253   0.33711   0.33720   0.33765
     Eigenvalues ---    0.33787   0.33843   0.33912   0.34021   0.34029
     Eigenvalues ---    0.34092   0.34104   0.34138   0.34207   0.34240
     Eigenvalues ---    0.34262   0.34396   0.35741   0.36094   0.36196
     Eigenvalues ---    0.36329   0.36346   0.36367   0.39199   0.39490
     Eigenvalues ---    0.40620   0.42748   0.42896   0.43314   0.45416
     Eigenvalues ---    0.45449   0.45535   0.45571   0.45637   0.46168
     Eigenvalues ---    0.48442   0.49405   0.49798   0.50162   0.53535
     Eigenvalues ---    0.54400   0.54884   0.554591000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    30   29   28   27   26
 RFO step:  Lambda=-5.63422282D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    0.97563    1.55385   -1.14740   -1.11010    0.72802
 Iteration  1 RMS(Cart)=  0.00713965 RMS(Int)=  0.00001488
 Iteration  2 RMS(Cart)=  0.00002572 RMS(Int)=  0.00000184
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000184
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39531  -0.00001   0.00000   0.00000   0.00000  -6.39531
    Y1       -5.00424   0.00001   0.00000   0.00000   0.00000  -5.00424
    Z1        5.81252   0.00000   0.00000   0.00000   0.00000   5.81252
    X8       -3.86639   0.00000   0.00000   0.00000   0.00000  -3.86639
    Y8        7.95286  -0.00002   0.00000   0.00000   0.00000   7.95286
    Z8        5.10348   0.00000   0.00000   0.00000   0.00000   5.10348
   X15        9.87690   0.00000   0.00000   0.00000   0.00000   9.87690
   Y15        0.52829   0.00001   0.00000   0.00000   0.00000   0.52829
   Z15        4.60239   0.00000   0.00000   0.00000   0.00000   4.60239
    R1        2.93528   0.00000   0.00003   0.00003   0.00005   2.93533
    R2        2.06923   0.00000   0.00000   0.00000   0.00000   2.06923
    R3        2.07148   0.00000   0.00001   0.00000   0.00001   2.07149
    R4        2.07408   0.00000  -0.00001  -0.00001  -0.00002   2.07407
    R5        2.83912   0.00000  -0.00001   0.00000  -0.00001   2.83912
    R6        2.06978   0.00000   0.00001   0.00000   0.00001   2.06979
    R7        2.07607   0.00000  -0.00002  -0.00001  -0.00004   2.07603
    R8        2.61785   0.00002  -0.00001   0.00001   0.00000   2.61786
    R9        2.65233  -0.00004   0.00004  -0.00005  -0.00001   2.65232
   R10        2.66465   0.00001  -0.00007  -0.00003  -0.00010   2.66455
   R11        2.03789   0.00000   0.00000  -0.00001   0.00000   2.03789
   R12        2.57590   0.00001   0.00000   0.00003   0.00003   2.57593
   R13        1.91723   0.00000   0.00000   0.00000   0.00000   1.91723
   R14        2.55008  -0.00001  -0.00001   0.00000  -0.00002   2.55006
   R15        2.03769   0.00000  -0.00001   0.00000  -0.00001   2.03768
   R16        3.85454   0.00001  -0.00012  -0.00008  -0.00021   3.85433
   R17        2.93360   0.00000   0.00009   0.00007   0.00017   2.93376
   R18        2.07212   0.00000  -0.00001  -0.00001  -0.00002   2.07210
   R19        2.06958   0.00000   0.00001   0.00000   0.00001   2.06959
   R20        2.07180   0.00000   0.00001   0.00001   0.00002   2.07183
   R21        2.84604   0.00000  -0.00007  -0.00005  -0.00012   2.84592
   R22        2.07238   0.00000  -0.00006  -0.00004  -0.00010   2.07228
   R23        2.07462   0.00000   0.00001   0.00000   0.00001   2.07463
   R24        2.61893   0.00001   0.00002  -0.00001   0.00000   2.61894
   R25        2.64916  -0.00001  -0.00007   0.00000  -0.00007   2.64909
   R26        2.66291   0.00003  -0.00003   0.00001  -0.00003   2.66288
   R27        2.03598   0.00000  -0.00001  -0.00001  -0.00001   2.03597
   R28        2.57798   0.00000   0.00005   0.00002   0.00007   2.57805
   R29        1.91767   0.00000   0.00000   0.00000   0.00000   1.91767
   R30        2.55104  -0.00002   0.00001  -0.00001   0.00000   2.55104
   R31        2.03768   0.00000   0.00000   0.00000   0.00000   2.03768
   R32        3.85366   0.00001   0.00028   0.00009   0.00037   3.85403
   R33        2.91708   0.00000   0.00003   0.00000   0.00002   2.91710
   R34        2.07300   0.00000  -0.00001   0.00000  -0.00002   2.07298
   R35        2.07304   0.00000   0.00001   0.00000   0.00001   2.07305
   R36        2.06811   0.00000   0.00000   0.00000   0.00000   2.06811
   R37        2.84400   0.00000   0.00000   0.00000   0.00000   2.84400
   R38        2.07796   0.00000   0.00001   0.00000   0.00001   2.07797
   R39        2.07807   0.00000  -0.00001   0.00000  -0.00001   2.07806
   R40        2.61725   0.00000   0.00001   0.00001   0.00001   2.61726
   R41        2.65420  -0.00001   0.00002  -0.00001   0.00002   2.65422
   R42        2.66696   0.00000  -0.00002   0.00001  -0.00002   2.66694
   R43        2.03678   0.00000  -0.00001   0.00000  -0.00001   2.03678
   R44        2.57884   0.00001   0.00002   0.00001   0.00003   2.57887
   R45        1.91795   0.00000   0.00000   0.00000   0.00000   1.91795
   R46        2.54822   0.00000  -0.00002   0.00000  -0.00002   2.54820
   R47        2.03784   0.00000   0.00000   0.00000   0.00000   2.03784
   R48        3.85434   0.00000   0.00004   0.00006   0.00010   3.85444
   R49        3.93813   0.00001   0.00058  -0.00004   0.00054   3.93867
   R50        1.84753   0.00001  -0.00007  -0.00001  -0.00008   1.84745
   R51        1.84693  -0.00001   0.00000   0.00001   0.00001   1.84694
    A1        1.91607   0.00000   0.00001   0.00001   0.00002   1.91609
    A2        1.94159   0.00000  -0.00005  -0.00002  -0.00007   1.94152
    A3        1.95412   0.00000  -0.00003  -0.00004  -0.00007   1.95405
    A4        1.88537   0.00000   0.00001   0.00000   0.00001   1.88538
    A5        1.87512   0.00000   0.00011   0.00005   0.00016   1.87528
    A6        1.88905   0.00000  -0.00005   0.00000  -0.00004   1.88901
    A7        1.96485  -0.00001  -0.00014  -0.00009  -0.00024   1.96461
    A8        1.91228   0.00001  -0.00002  -0.00001  -0.00003   1.91225
    A9        1.91361  -0.00001   0.00006   0.00001   0.00007   1.91368
   A10        1.89246   0.00000   0.00007   0.00003   0.00010   1.89256
   A11        1.92013   0.00001   0.00001   0.00005   0.00007   1.92020
   A12        1.85728   0.00000   0.00003   0.00002   0.00005   1.85733
   A13        2.30651  -0.00003   0.00000  -0.00010  -0.00010   2.30641
   A14        2.14853   0.00002  -0.00003   0.00008   0.00006   2.14859
   A15        1.82684   0.00001  -0.00001   0.00000   0.00000   1.82683
   A16        1.91410  -0.00001   0.00000   0.00001   0.00001   1.91411
   A17        2.23249   0.00000  -0.00005  -0.00004  -0.00009   2.23240
   A18        2.13643   0.00001   0.00005   0.00002   0.00007   2.13650
   A19        1.91261   0.00000  -0.00001  -0.00001  -0.00002   1.91259
   A20        2.18206   0.00001  -0.00006   0.00001  -0.00005   2.18201
   A21        2.18851  -0.00001   0.00007  -0.00001   0.00006   2.18858
   A22        1.91167   0.00001  -0.00002   0.00000  -0.00002   1.91165
   A23        2.17066  -0.00001   0.00001  -0.00002  -0.00001   2.17065
   A24        2.20085   0.00000   0.00002   0.00001   0.00003   2.20088
   A25        1.85954   0.00000   0.00004  -0.00001   0.00003   1.85957
   A26        2.21574  -0.00004   0.00011   0.00003   0.00014   2.21587
   A27        2.20084   0.00004  -0.00023  -0.00009  -0.00031   2.20053
   A28        1.94147   0.00000  -0.00004  -0.00004  -0.00009   1.94139
   A29        1.91685   0.00000  -0.00002  -0.00001  -0.00003   1.91682
   A30        1.94551   0.00000   0.00003   0.00004   0.00007   1.94558
   A31        1.88290   0.00000   0.00011   0.00007   0.00018   1.88308
   A32        1.89055   0.00000  -0.00003  -0.00002  -0.00005   1.89050
   A33        1.88453   0.00000  -0.00004  -0.00004  -0.00009   1.88444
   A34        1.96885   0.00001  -0.00009  -0.00004  -0.00014   1.96870
   A35        1.90719   0.00000   0.00005   0.00001   0.00007   1.90725
   A36        1.91138   0.00000   0.00000   0.00003   0.00003   1.91141
   A37        1.90496  -0.00001  -0.00011  -0.00010  -0.00021   1.90475
   A38        1.91297   0.00000   0.00013   0.00007   0.00021   1.91317
   A39        1.85500   0.00000   0.00004   0.00002   0.00006   1.85506
   A40        2.29914   0.00002  -0.00021  -0.00006  -0.00028   2.29886
   A41        2.15751  -0.00002   0.00016   0.00003   0.00019   2.15770
   A42        1.82598   0.00001   0.00003   0.00002   0.00004   1.82602
   A43        1.91471  -0.00001  -0.00003   0.00002  -0.00001   1.91470
   A44        2.23480   0.00000  -0.00002  -0.00005  -0.00007   2.23473
   A45        2.13355   0.00000   0.00005   0.00003   0.00009   2.13363
   A46        1.91456  -0.00001   0.00001  -0.00004  -0.00003   1.91453
   A47        2.18013   0.00001   0.00002   0.00004   0.00005   2.18019
   A48        2.18848   0.00000  -0.00003   0.00000  -0.00002   2.18846
   A49        1.90930   0.00002  -0.00004   0.00004   0.00000   1.90930
   A50        2.16684  -0.00001  -0.00002  -0.00002  -0.00004   2.16680
   A51        2.20699   0.00000   0.00006  -0.00002   0.00004   2.20703
   A52        1.86022  -0.00001   0.00004  -0.00004   0.00000   1.86022
   A53        2.16889  -0.00001   0.00024   0.00004   0.00027   2.16916
   A54        2.25149   0.00002  -0.00022  -0.00001  -0.00022   2.25127
   A55        1.94638   0.00000  -0.00002  -0.00001  -0.00003   1.94636
   A56        1.94655   0.00000   0.00000   0.00001   0.00001   1.94655
   A57        1.91634   0.00000  -0.00001   0.00000  -0.00001   1.91633
   A58        1.89885   0.00000   0.00001   0.00000   0.00001   1.89886
   A59        1.87558   0.00000   0.00006   0.00003   0.00009   1.87566
   A60        1.87749   0.00000  -0.00004  -0.00002  -0.00006   1.87743
   A61        1.96868   0.00000  -0.00001   0.00001   0.00000   1.96867
   A62        1.91033   0.00000  -0.00007  -0.00003  -0.00010   1.91023
   A63        1.90953   0.00000   0.00006   0.00003   0.00008   1.90961
   A64        1.90789   0.00000  -0.00001  -0.00002  -0.00003   1.90786
   A65        1.90766   0.00000   0.00005   0.00002   0.00007   1.90773
   A66        1.85638   0.00000  -0.00001  -0.00001  -0.00002   1.85636
   A67        2.30084  -0.00001  -0.00003   0.00000  -0.00003   2.30080
   A68        2.15616   0.00001   0.00003   0.00000   0.00003   2.15618
   A69        1.82619   0.00000   0.00000   0.00001   0.00000   1.82620
   A70        1.91432   0.00000   0.00000  -0.00001  -0.00001   1.91432
   A71        2.23494   0.00000   0.00005   0.00001   0.00006   2.23499
   A72        2.13383   0.00000  -0.00004   0.00000  -0.00005   2.13379
   A73        1.91299   0.00000  -0.00001   0.00000  -0.00002   1.91298
   A74        2.18371   0.00000   0.00000   0.00001   0.00002   2.18373
   A75        2.18648   0.00000   0.00001  -0.00001   0.00000   2.18648
   A76        1.91074   0.00000   0.00000   0.00000   0.00000   1.91074
   A77        2.16696   0.00000   0.00001  -0.00002  -0.00001   2.16696
   A78        2.20548   0.00000  -0.00001   0.00002   0.00001   2.20549
   A79        1.86053   0.00000   0.00002   0.00000   0.00002   1.86055
   A80        2.11495  -0.00001  -0.00002  -0.00006  -0.00008   2.11487
   A81        2.30736   0.00001  -0.00002   0.00005   0.00004   2.30740
   A82        1.96462   0.00000   0.00005   0.00005   0.00009   1.96471
   A83        1.92710   0.00001  -0.00027   0.00017  -0.00010   1.92700
   A84        1.81221  -0.00001   0.00149   0.00048   0.00197   1.81418
   A85        1.95673   0.00001  -0.00058  -0.00024  -0.00081   1.95592
   A86        1.86910  -0.00001  -0.00106  -0.00052  -0.00157   1.86753
   A87        1.92774   0.00000   0.00053   0.00009   0.00061   1.92835
   A88        2.14919  -0.00002   0.00164   0.00056   0.00220   2.15139
   A89        2.18632   0.00003  -0.00184  -0.00050  -0.00234   2.18398
   A90        1.93693  -0.00001   0.00030   0.00004   0.00034   1.93727
    D1        3.11993   0.00000   0.00058   0.00017   0.00075   3.12069
    D2        1.01262   0.00000   0.00060   0.00021   0.00081   1.01343
    D3       -1.01966   0.00000   0.00054   0.00019   0.00073  -1.01893
    D4        1.03403   0.00000   0.00059   0.00018   0.00077   1.03480
    D5       -1.07328   0.00000   0.00061   0.00021   0.00082  -1.07246
    D6       -3.10556   0.00000   0.00056   0.00019   0.00074  -3.10481
    D7       -1.08219   0.00000   0.00071   0.00022   0.00092  -1.08126
    D8        3.09369   0.00000   0.00073   0.00025   0.00097   3.09466
    D9        1.06141   0.00000   0.00067   0.00023   0.00089   1.06230
   D10       -1.87513  -0.00001   0.00436   0.00218   0.00654  -1.86859
   D11        1.20275  -0.00001   0.00360   0.00177   0.00537   1.20812
   D12        0.24351   0.00000   0.00429   0.00213   0.00642   0.24993
   D13       -2.96180   0.00000   0.00353   0.00172   0.00525  -2.95655
   D14        2.26813   0.00000   0.00437   0.00220   0.00657   2.27469
   D15       -0.93719   0.00000   0.00362   0.00178   0.00540  -0.93179
   D16        3.07997   0.00000  -0.00063  -0.00042  -0.00105   3.07891
   D17       -0.08065   0.00000  -0.00128  -0.00054  -0.00182  -0.08248
   D18       -0.00646   0.00000   0.00002  -0.00007  -0.00004  -0.00650
   D19        3.11610   0.00000  -0.00063  -0.00019  -0.00081   3.11529
   D20       -3.08931   0.00001   0.00058   0.00037   0.00094  -3.08836
   D21        0.05684   0.00000   0.00065   0.00048   0.00113   0.05797
   D22        0.00347   0.00000   0.00000   0.00004   0.00004   0.00351
   D23       -3.13357   0.00000   0.00007   0.00016   0.00023  -3.13334
   D24        0.00717   0.00000  -0.00004   0.00006   0.00003   0.00719
   D25       -3.01243   0.00000   0.00066   0.00065   0.00132  -3.01111
   D26       -3.11664   0.00000   0.00057   0.00018   0.00075  -3.11590
   D27        0.14695   0.00000   0.00127   0.00077   0.00204   0.14898
   D28        0.00092  -0.00001  -0.00002  -0.00001  -0.00003   0.00089
   D29       -3.13790   0.00000  -0.00015  -0.00004  -0.00019  -3.13809
   D30        3.13794   0.00000  -0.00010  -0.00012  -0.00022   3.13772
   D31       -0.00088   0.00000  -0.00022  -0.00016  -0.00038  -0.00126
   D32       -0.00487   0.00001   0.00004  -0.00003   0.00000  -0.00486
   D33        3.01607   0.00000  -0.00062  -0.00061  -0.00123   3.01484
   D34        3.13389   0.00000   0.00016   0.00000   0.00017   3.13405
   D35       -0.12836   0.00000  -0.00050  -0.00057  -0.00107  -0.12943
   D36        0.81189  -0.00001   0.00124  -0.00009   0.00115   0.81304
   D37        3.01326   0.00000   0.00030  -0.00023   0.00006   3.01332
   D38       -1.20349   0.00000   0.00161   0.00022   0.00183  -1.20166
   D39       -2.18482  -0.00001   0.00205   0.00060   0.00265  -2.18217
   D40        0.01655   0.00000   0.00110   0.00046   0.00156   0.01811
   D41        2.08299   0.00000   0.00241   0.00091   0.00333   2.08631
   D42       -1.05823   0.00000   0.00006   0.00007   0.00012  -1.05811
   D43        1.06406   0.00000  -0.00011  -0.00007  -0.00019   1.06387
   D44        3.08942   0.00000  -0.00005  -0.00002  -0.00007   3.08936
   D45       -3.14149   0.00000  -0.00004   0.00001  -0.00003  -3.14152
   D46       -1.01920   0.00000  -0.00021  -0.00013  -0.00034  -1.01954
   D47        1.00616   0.00000  -0.00014  -0.00008  -0.00022   1.00594
   D48        1.05384   0.00000   0.00001   0.00004   0.00005   1.05390
   D49       -3.10705   0.00000  -0.00016  -0.00010  -0.00026  -3.10731
   D50       -1.08169   0.00000  -0.00009  -0.00005  -0.00014  -1.08183
   D51        1.19796   0.00002   0.00738   0.00517   0.01254   1.21050
   D52       -1.90177   0.00002   0.00844   0.00571   0.01415  -1.88762
   D53       -0.92559   0.00001   0.00745   0.00525   0.01270  -0.91289
   D54        2.25786   0.00002   0.00852   0.00579   0.01431   2.27217
   D55       -2.95059   0.00002   0.00740   0.00523   0.01264  -2.93795
   D56        0.23287   0.00002   0.00847   0.00578   0.01425   0.24711
   D57       -3.10485   0.00000   0.00093   0.00047   0.00140  -3.10344
   D58        0.01941   0.00000   0.00130   0.00052   0.00183   0.02124
   D59        0.00072   0.00000   0.00002   0.00001   0.00002   0.00075
   D60        3.12498   0.00000   0.00039   0.00006   0.00045   3.12543
   D61        3.10793   0.00000  -0.00079  -0.00045  -0.00124   3.10669
   D62       -0.03729   0.00000  -0.00072  -0.00055  -0.00127  -0.03856
   D63       -0.00138   0.00000   0.00004  -0.00003   0.00001  -0.00137
   D64        3.13658   0.00000   0.00011  -0.00013  -0.00002   3.13657
   D65        0.00018   0.00001  -0.00006   0.00002  -0.00004   0.00014
   D66        3.07054   0.00000   0.00073  -0.00007   0.00066   3.07120
   D67       -3.12527   0.00000  -0.00041  -0.00003  -0.00044  -3.12571
   D68       -0.05491   0.00000   0.00038  -0.00012   0.00026  -0.05464
   D69        0.00156   0.00000  -0.00008   0.00004  -0.00004   0.00153
   D70       -3.13048   0.00000   0.00029  -0.00009   0.00020  -3.13028
   D71       -3.13638   0.00000  -0.00015   0.00014  -0.00001  -3.13639
   D72        0.01476   0.00000   0.00021   0.00001   0.00023   0.01499
   D73       -0.00106   0.00000   0.00008  -0.00004   0.00005  -0.00101
   D74       -3.06690   0.00000  -0.00079   0.00006  -0.00073  -3.06762
   D75        3.13071   0.00000  -0.00030   0.00010  -0.00020   3.13051
   D76        0.06487   0.00001  -0.00116   0.00019  -0.00097   0.06390
   D77       -0.13656   0.00001  -0.00472  -0.00211  -0.00683  -0.14339
   D78       -2.32186   0.00000  -0.00393  -0.00219  -0.00612  -2.32798
   D79        1.84425   0.00000  -0.00353  -0.00181  -0.00534   1.83891
   D80        2.91715   0.00001  -0.00373  -0.00222  -0.00595   2.91120
   D81        0.73185  -0.00001  -0.00294  -0.00230  -0.00523   0.72661
   D82       -1.38523   0.00000  -0.00254  -0.00192  -0.00446  -1.38969
   D83       -1.06569   0.00000   0.00013   0.00004   0.00017  -1.06551
   D84        3.08935   0.00000   0.00021   0.00009   0.00029   3.08964
   D85        1.06160   0.00000   0.00022   0.00010   0.00032   1.06192
   D86        1.06120   0.00000   0.00013   0.00004   0.00017   1.06137
   D87       -1.06695   0.00000   0.00020   0.00008   0.00029  -1.06667
   D88       -3.09469   0.00000   0.00022   0.00009   0.00031  -3.09438
   D89        3.14060   0.00000   0.00007   0.00002   0.00009   3.14068
   D90        1.01244   0.00000   0.00014   0.00006   0.00020   1.01265
   D91       -1.01530   0.00000   0.00016   0.00007   0.00023  -1.01507
   D92        0.06566   0.00000  -0.00251  -0.00122  -0.00373   0.06193
   D93       -3.07688   0.00000  -0.00217  -0.00119  -0.00336  -3.08024
   D94        2.19519   0.00000  -0.00262  -0.00127  -0.00389   2.19130
   D95       -0.94735   0.00000  -0.00228  -0.00123  -0.00351  -0.95086
   D96       -2.06268   0.00000  -0.00261  -0.00128  -0.00389  -2.06657
   D97        1.07797   0.00000  -0.00227  -0.00125  -0.00351   1.07445
   D98       -3.14101   0.00000   0.00014   0.00017   0.00031  -3.14070
   D99        0.01526   0.00000   0.00007   0.00010   0.00017   0.01542
   D100       0.00140   0.00000  -0.00015   0.00014  -0.00001   0.00138
   D101      -3.12552   0.00000  -0.00022   0.00007  -0.00015  -3.12568
   D102       3.14092   0.00000  -0.00010  -0.00015  -0.00025   3.14067
   D103      -0.00104   0.00000  -0.00031  -0.00014  -0.00045  -0.00150
   D104      -0.00140   0.00000   0.00016  -0.00012   0.00004  -0.00137
   D105       3.13982   0.00000  -0.00005  -0.00011  -0.00017   3.13966
   D106      -0.00090   0.00000   0.00009  -0.00010  -0.00001  -0.00091
   D107       3.11545   0.00000  -0.00051  -0.00034  -0.00085   3.11461
   D108       3.12703   0.00000   0.00016  -0.00004   0.00012   3.12715
   D109      -0.03980   0.00000  -0.00044  -0.00027  -0.00072  -0.04052
   D110       0.00090   0.00000  -0.00011   0.00006  -0.00004   0.00085
   D111      -3.14055   0.00001  -0.00039   0.00000  -0.00039  -3.14095
   D112      -3.14033   0.00000   0.00011   0.00005   0.00016  -3.14017
   D113       0.00141   0.00000  -0.00018  -0.00001  -0.00019   0.00122
   D114      -0.00001   0.00000   0.00001   0.00002   0.00003   0.00003
   D115      -3.11245   0.00000   0.00071   0.00030   0.00100  -3.11145
   D116       3.14144   0.00000   0.00030   0.00009   0.00039  -3.14135
   D117       0.02900  -0.00001   0.00100   0.00036   0.00136   0.03036
   D118      -1.16144   0.00000  -0.00039  -0.00021  -0.00060  -1.16204
   D119       1.04435   0.00001  -0.00098  -0.00019  -0.00118   1.04317
   D120       3.12734   0.00001  -0.00234  -0.00094  -0.00329   3.12406
   D121       1.94750   0.00000  -0.00117  -0.00052  -0.00168   1.94582
   D122      -2.12989   0.00002  -0.00176  -0.00050  -0.00226  -2.13216
   D123      -0.04690   0.00001  -0.00312  -0.00125  -0.00437  -0.05127
   D124      -0.50962   0.00001  -0.00484  -0.00092  -0.00577  -0.51538
   D125       2.46061   0.00001  -0.00398  -0.00017  -0.00415   2.45646
   D126      -2.59152   0.00001  -0.00515  -0.00097  -0.00612  -2.59764
   D127       0.37870   0.00001  -0.00429  -0.00022  -0.00450   0.37420
   D128       1.55639   0.00001  -0.00408  -0.00040  -0.00449   1.55190
   D129      -1.75657   0.00001  -0.00322   0.00035  -0.00287  -1.75944
         Item               Value     Threshold  Converged?
 Maximum Force            0.000041     0.000450     YES
 RMS     Force            0.000008     0.000300     YES
 Maximum Displacement     0.032607     0.001800     NO 
 RMS     Displacement     0.007145     0.001200     NO 
 Predicted change in Energy=-2.718268D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384250   -2.648132    3.075852
      2          6           0       -3.297907   -3.010660    1.567911
      3          6           0       -2.039865   -2.501293    0.923654
      4          6           0       -1.804551   -1.465744    0.034076
      5          7           0       -0.767015   -3.016468    1.214166
      6          6           0        0.178094   -2.312325    0.529292
      7          7           0       -0.419525   -1.349383   -0.203219
      8          6           0       -2.046003    4.208473    2.700645
      9          6           0       -2.277607    4.410389    1.178875
     10          6           0       -1.325823    3.607190    0.332112
     11          6           0       -1.212879    2.243499    0.112433
     12          7           0       -0.273673    4.172251   -0.401944
     13          6           0        0.432168    3.186335   -1.027187
     14          7           0       -0.116326    1.987969   -0.734882
     15          6           0        5.226630    0.279561    2.435481
     16          6           0        5.695398   -0.023701    0.996320
     17          6           0        4.556907   -0.091978    0.014411
     18          6           0        3.197339    0.128581    0.159808
     19          7           0        4.719571   -0.424257   -1.340543
     20          6           0        3.506975   -0.402105   -1.966219
     21          7           0        2.548958   -0.067148   -1.078344
     22         30           0        0.525567    0.122545   -1.252166
     23          1           0       -4.325165   -3.021331    3.493472
     24          1           0       -3.353531   -1.562677    3.225737
     25          1           0       -2.566545   -3.097830    3.653556
     26          1           0       -4.155951   -2.583093    1.038191
     27          1           0       -3.368739   -4.100086    1.445305
     28          1           0       -2.529062   -0.828476   -0.447510
     29          1           0       -0.582722   -3.796717    1.835914
     30          1           0        1.237065   -2.510173    0.575677
     31          1           0       -2.187354    3.159810    2.988148
     32          1           0       -2.761548    4.812469    3.268622
     33          1           0       -1.035506    4.513755    2.996808
     34          1           0       -3.307258    4.127907    0.928757
     35          1           0       -2.181869    5.475710    0.931502
     36          1           0       -1.826700    1.453529    0.512353
     37          1           0       -0.073268    5.165392   -0.459423
     38          1           0        1.297464    3.360972   -1.646441
     39          1           0        4.719227    1.250168    2.497260
     40          1           0        4.549499   -0.497778    2.810535
     41          1           0        6.090364    0.317114    3.106491
     42          1           0        6.244548   -0.976284    0.983219
     43          1           0        6.408002    0.749133    0.673546
     44          1           0        2.662868    0.419631    1.049369
     45          1           0        5.604561   -0.646187   -1.785105
     46          1           0        3.361034   -0.622094   -3.011786
     47          8           0       -0.070972   -0.202619   -3.222578
     48          1           0       -0.298055   -1.085654   -3.575336
     49          1           0       -0.289824    0.498831   -3.867015
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553309   0.000000
     3  C    2.541828   1.502395   0.000000
     4  C    3.625727   2.639986   1.385310   0.000000
     5  N    3.232873   2.555501   1.403549   2.207677   0.000000
     6  C    4.391815   3.694454   2.260658   2.211972   1.363122
     7  N    4.607456   3.765876   2.285222   1.410017   2.215604
     8  C    6.996050   7.413921   6.941087   6.274204   7.486334
     9  C    7.392286   7.500955   6.920477   6.005271   7.579006
    10  C    7.134023   7.015144   6.178458   5.104181   6.705455
    11  C    6.117578   5.837118   4.884163   3.756954   5.392575
    12  N    8.263679   8.038690   7.029427   5.858387   7.384638
    13  C    8.089560   7.684447   6.501218   5.269823   6.703466
    14  N    6.833335   6.357013   5.157929   3.920401   5.409859
    15  C    9.117496   9.178561   7.925952   7.632192   6.948323
    16  C    9.677402   9.493586   8.122686   7.697704   7.125089
    17  C    8.886413   8.522334   7.081591   6.508132   6.191623
    18  C    7.715618   7.350225   5.909992   5.251342   5.169053
    19  N    9.493265   8.912269   7.425001   6.748218   6.583974
    20  C    8.829276   8.099448   6.597378   5.774498   5.934369
    21  N    7.689070   7.060649   5.566899   4.706017   4.994975
    22  Zn   6.457171   5.691112   4.266165   3.099441   4.196065
    23  H    1.094991   2.182466   3.478074   4.554203   4.225600
    24  H    1.096185   2.201848   2.811815   3.549005   3.584688
    25  H    1.097548   2.211878   2.843521   4.042892   3.032417
    26  H    2.179866   1.095288   2.120762   2.790304   3.421063
    27  H    2.183368   1.098589   2.143400   3.373130   2.827829
    28  H    4.056670   3.068382   2.217594   1.078402   3.263937
    29  H    3.271889   2.839356   2.152581   3.189502   1.014556
    30  H    5.256089   4.669153   3.295366   3.261226   2.163410
    31  H    5.930636   6.428460   6.027601   5.501712   6.581093
    32  H    7.489025   8.023805   7.714326   7.126998   8.336139
    33  H    7.537603   7.986051   7.383603   6.717412   7.743006
    34  H    7.108491   7.167129   6.749267   5.860675   7.587910
    35  H    8.487683   8.583066   7.978271   7.009389   8.613872
    36  H    5.081448   4.817430   3.981862   2.958276   4.647187
    37  H    9.193037   9.019767   8.034828   6.871161   8.380037
    38  H    8.962580   8.488062   7.218678   5.978615   7.288134
    39  H    9.010985   9.126488   7.888917   7.483524   7.067486
    40  H    8.224281   8.333095   7.141016   7.001403   6.095696
    41  H    9.927837  10.078738   8.877434   8.657252   7.856037
    42  H    9.994396   9.774405   8.423817   8.119633   7.306004
    43  H   10.639581  10.447038   9.055069   8.529984   8.121138
    44  H    7.077108   6.896857   5.537446   4.954120   4.857781
    45  H   10.413233   9.802418   8.319618   7.673072   7.430400
    46  H    9.309298   8.427358   6.941815   6.055765   6.374362
    47  O    7.525196   6.422382   5.133390   3.899562   5.299710
    48  H    7.496949   6.257615   5.027808   3.929613   5.185296
    49  H    8.226923   7.134670   5.917255   4.623037   6.197052
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349436   0.000000
     8  C    7.223723   6.478242   0.000000
     9  C    7.186606   6.207868   1.552480   0.000000
    10  C    6.110753   5.067107   2.547577   1.505997   0.000000
    11  C    4.781643   3.692946   3.354707   2.639385   1.385881
    12  N    6.566659   5.527134   3.573308   2.563484   1.401839
    13  C    5.720353   4.687968   4.591604   3.702417   2.261712
    14  N    4.491920   3.393010   4.522957   3.768517   2.285440
    15  C    5.986580   6.441682   8.270299   8.657735   7.644078
    16  C    5.991373   6.370919   8.985839   9.124872   7.932345
    17  C    4.936501   5.137442   8.325152   8.266672   6.956385
    18  C    3.900048   3.924012   7.112946   7.024770   5.708713
    19  N    5.261757   5.344124   9.141464   8.870274   7.456348
    20  C    4.577987   4.407143   8.594918   8.155556   6.686756
    21  N    3.639548   3.349905   7.326347   6.959821   5.523050
    22  Zn   3.036926   2.039623   6.239590   5.670392   4.252097
    23  H    5.437683   5.631604   7.621891   8.048622   7.932688
    24  H    4.506126   4.517923   5.940667   6.405058   6.261963
    25  H    4.232150   4.747786   7.386547   7.910808   7.584766
    26  H    4.372213   4.126017   7.303492   7.242703   6.843082
    27  H    4.076174   4.356817   8.506330   8.584272   8.050764
    28  H    3.238000   2.186589   5.959453   5.491271   4.661623
    29  H    2.118850   3.189693   8.183643   8.406005   7.591539
    30  H    1.078293   2.167580   7.773946   7.785303   6.637006
    31  H    6.448688   5.800247   1.096509   2.201263   2.827881
    32  H    8.179738   7.450314   1.095178   2.182410   3.483834
    33  H    7.359132   6.707905   1.096363   2.204173   2.829620
    34  H    7.333746   6.294528   2.176429   1.096603   2.133827
    35  H    8.147680   7.139702   2.180417   1.097847   2.140900
    36  H    4.266279   3.216908   3.525115   3.064407   2.218472
    37  H    7.546985   6.528999   3.846220   2.848361   2.150213
    38  H    6.178438   5.217125   5.549251   4.675983   3.294986
    39  H    6.098043   6.360583   7.386560   7.789789   6.840033
    40  H    5.254125   5.873597   8.103180   8.565150   7.583717
    41  H    6.964973   7.490664   9.028170   9.512809   8.574475
    42  H    6.228396   6.779137   9.927965  10.083732   8.873708
    43  H    6.942988   7.196361   9.356621   9.439277   8.252098
    44  H    3.729365   3.768227   6.265421   6.352260   5.156031
    45  H    6.130170   6.267891  10.110430   9.822561   8.402621
    46  H    5.052447   4.765462   9.230509   8.641863   7.143887
    47  O    4.311545   3.248552   7.644805   6.746989   5.359581
    48  H    4.310384   3.384595   8.394703   7.531775   6.192515
    49  H    5.239185   4.105621   7.744661   6.686746   5.326148
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.206077   0.000000
    13  C    2.212205   1.364247   0.000000
    14  N    1.409137   2.215105   1.349950   0.000000
    15  C    7.121860   7.311453   6.589861   6.443372   0.000000
    16  C    7.324326   7.429062   6.488490   6.389054   1.543663
    17  C    6.225311   6.456896   5.370823   5.169790   2.539321
    18  C    4.891333   5.358615   4.290103   3.903610   3.052786
    19  N    6.664985   6.851375   5.613946   5.437973   3.874381
    20  C    5.796295   6.137181   4.818000   4.511868   4.774604
    21  N    4.572577   5.137827   3.881825   3.383077   4.431377
    22  Zn   3.063131   4.214473   3.073458   2.039465   5.976905
    23  H    6.988290   9.128882   9.033476   7.790148  10.161301
    24  H    5.363024   7.452181   7.414309   6.226804   8.811216
    25  H    6.549944   8.634722   8.390016   7.150337   8.580447
    26  H    5.728411   7.923430   7.655254   6.352714   9.908584
    27  H    6.831204   9.023487   8.582076   7.238496   9.697532
    28  H    3.388644   5.485994   5.022312   3.719711   8.348063
    29  H    6.312820   8.282993   7.615140   6.347371   7.122085
    30  H    5.367888   6.920467   5.972205   4.876733   5.211345
    31  H    3.171587   4.022429   4.794320   4.418520   7.972982
    32  H    4.354253   4.480230   5.594471   5.568038   9.222384
    33  H    3.674934   3.499790   4.484266   4.598912   7.580095
    34  H    2.933224   3.312910   4.323838   4.186774   9.481943
    35  H    3.472319   2.668014   3.988846   4.382652   9.173210
    36  H    1.077388   3.261791   3.236554   2.183255   7.404464
    37  H    3.187975   1.014788   2.120021   3.189631   7.767930
    38  H    3.262546   2.162271   1.078292   2.171377   6.449460
    39  H    6.470238   6.470935   5.877869   5.862906   1.096974
    40  H    6.928157   7.442592   6.727051   6.365441   1.097009
    41  H    8.124821   8.226310   7.571982   7.488051   1.094396
    42  H    8.169363   8.421003   7.426499   7.224914   2.173101
    43  H    7.786257   7.584141   6.674057   6.788611   2.172683
    44  H    4.384719   4.981138   4.116158   3.656112   2.917842
    45  H    7.643849   7.725549   6.481999   6.385162   4.337418
    46  H    6.236429   6.558057   5.198175   4.908029   5.828049
    47  O    4.290658   5.209275   4.069140   3.315021   7.765998
    48  H    5.051713   6.141383   5.027543   4.189077   8.277433
    49  H    4.442061   5.049851   3.976000   3.472448   8.378593
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.504981   0.000000
    18  C    2.638795   1.384996   0.000000
    19  N    2.563906   1.404553   2.207685   0.000000
    20  C    3.702570   2.263058   2.213029   1.364679   0.000000
    21  N    3.769112   2.286174   1.411286   2.215363   1.348449
    22  Zn   5.639524   4.231069   3.021932   4.230422   3.110294
    23  H   10.753290   9.978787   8.810410  10.579213   9.900051
    24  H    9.445733   8.663175   7.427932   9.344618   8.681583
    25  H    9.207110   8.545297   7.472507   9.229111   8.702670
    26  H   10.178473   9.119632   7.886419   9.438953   8.514906
    27  H    9.948722   8.996013   7.915017   9.310930   8.519918
    28  H    8.388925   7.139101   5.837505   7.314614   6.238752
    29  H    7.372608   6.592325   5.701417   7.041141   6.534924
    30  H    5.122130   4.145363   3.313404   4.488963   4.007203
    31  H    8.731546   8.056196   6.795791   8.904421   8.346160
    32  H   10.003591   9.391660   8.192183  10.229117   9.689672
    33  H    8.360355   7.834702   6.722744   8.735988   8.332554
    34  H    9.914042   8.971542   7.674351   9.502731   8.679612
    35  H    9.607240   8.789273   7.623856   9.359577   8.678044
    36  H    7.681041   6.586879   5.207758   7.057830   6.167235
    37  H    7.894516   7.021608   6.037365   7.415649   6.788637
    38  H    6.146708   5.030434   4.161780   5.111981   4.375494
    39  H    2.197379   2.827055   3.006290   4.187175   4.911436
    40  H    2.197546   2.825427   3.040891   4.155211   4.890132
    41  H    2.173701   3.475602   4.133774   4.712199   5.737906
    42  H    1.099614   2.137456   3.344281   2.833753   4.064870
    43  H    1.099663   2.137399   3.310191   2.878228   4.087745
    44  H    3.065223   2.218167   1.077816   3.264024   3.237521
    45  H    2.851678   2.154759   3.190247   1.014937   2.119491
    46  H    4.676777   3.296818   3.263330   2.162826   1.078381
    47  O    7.147177   5.648682   4.715091   5.151745   3.797360
    48  H    7.612442   6.119178   5.257704   5.532478   4.187452
    49  H    7.729680   6.237414   5.339729   5.685877   4.340553
                   21         22         23         24         25
    21  N    0.000000
    22  Zn   2.039684   0.000000
    23  H    8.768254   7.478946   0.000000
    24  H    7.456615   6.159463   1.772971   0.000000
    25  H    7.598967   6.633105   1.767547   1.777378   0.000000
    26  H    7.467631   5.872207   2.499819   2.543715   3.103434
    27  H    7.592927   6.346068   2.504686   3.099776   2.554291
    28  H    5.173381   3.298890   4.854476   3.835563   4.687229
    29  H    5.675386   5.111277   4.165886   3.820985   2.779896
    30  H    3.228811   3.283054   6.301843   5.384621   4.928097
    31  H    7.027252   5.879216   6.559885   4.870144   6.304333
    32  H    8.420704   7.296440   7.991489   6.402716   7.922061
    33  H    7.102107   6.306619   8.236871   6.507585   7.791766
    34  H    7.478115   5.957340   7.663257   6.136856   7.757865
    35  H    7.559331   6.383964   9.130012   7.495011   9.003508
    36  H    4.897873   3.227724   5.929062   4.334878   5.579373
    37  H    5.885457   5.139781  10.036256   8.343107   9.561060
    38  H    3.693370   3.352416   9.938132   8.343392   9.205252
    39  H    4.385240   5.737291  10.051824   8.579755   8.562977
    40  H    4.394427   5.751727   9.251723   7.985255   7.622929
    41  H    5.495641   7.071260  10.944324   9.629902   9.322189
    42  H    4.328274   6.237877  11.054520   9.874000   9.448122
    43  H    4.315976   6.221255  11.720463  10.351119  10.208921
    44  H    2.185657   3.154898   8.163729   6.697999   6.819171
    45  H    3.189279   5.164412  11.493657  10.305140  10.117142
    46  H    2.169246   3.419155  10.351444   9.212859   9.257011
    47  O    3.388233   2.084254   8.434965   7.362454   7.867106
    48  H    3.921455   2.745036   8.362566   7.471150   7.839119
    49  H    4.019416   2.764759   9.102324   7.996452   8.641668
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.756904   0.000000
    28  H    2.816514   3.871852   0.000000
    29  H    3.857099   2.829575   4.220512   0.000000
    30  H    5.413304   4.949495   4.249557   2.560277   0.000000
    31  H    6.376413   7.515458   5.275124   7.231580   7.049495
    32  H    7.849429   9.117390   6.758991   8.995445   8.767095
    33  H    7.996162   9.058111   6.529431   8.403370   7.769300
    34  H    6.765336   8.244420   5.202445   8.428861   8.052307
    35  H    8.297752   9.662738   6.462583   9.452679   8.694254
    36  H    4.690014   5.838743   2.573363   5.555572   5.010150
    37  H    8.885390  10.016845   6.477462   9.265393   7.855107
    38  H    8.501700   9.327365   5.799243   8.178901   6.277882
    39  H    9.777093   9.754333   8.095068   7.349768   5.473399
    40  H    9.125492   8.805621   7.799375   6.178396   4.473985
    41  H   10.847859  10.570990   9.393499   7.941540   6.160608
    42  H   10.524031  10.118643   8.890729   7.435963   5.252979
    43  H   11.083041  10.940529   9.144218   8.419386   6.113202
    44  H    7.450690   7.547509   5.545680   5.378671   3.292576
    45  H   10.343607  10.143228   8.244890   7.830715   5.303089
    46  H    8.760873   8.789308   6.427390   7.009396   4.576677
    47  O    6.364579   6.917706   3.759643   6.226378   4.632765
    48  H    6.197605   6.612317   3.850562   6.059086   4.649383
    49  H    6.964642   7.671408   4.297552   7.145693   5.578800
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.771905   0.000000
    33  H    1.777637   1.772663   0.000000
    34  H    2.536235   2.498279   3.096219   0.000000
    35  H    3.097292   2.497608   2.550489   1.755871   0.000000
    36  H    3.028371   4.444485   4.020384   3.085084   4.059529
    37  H    4.514140   4.609742   3.646377   3.669075   2.545028
    38  H    5.802055   6.537604   5.322727   5.331351   4.819094
    39  H    7.182518   8.321477   6.634568   8.669835   8.242083
    40  H    7.667769   9.047651   7.506160   9.309494   9.193729
    41  H    8.753031   9.929293   8.270542  10.372077   9.988571
    42  H    9.603332  10.947260   9.337786  10.830177  10.612983
    43  H    9.222195  10.359815   8.658853  10.289194   9.807801
    44  H    5.898483   7.324371   5.850841   7.029101   7.003521
    45  H    9.898661  11.195038   9.673788  10.467929  10.270641
    46  H    9.004811  10.318140   9.044872   9.086061   9.135453
    47  O    7.372796   8.632844   7.864812   6.816200   7.345454
    48  H    8.041937   9.364637   8.665466   7.518203   8.179966
    49  H    7.594386   8.696793   7.986722   6.728635   7.167630
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.218625   0.000000
    38  H    4.249604   2.558095   0.000000
    39  H    6.843272   6.858495   5.773579   0.000000
    40  H    7.053024   8.008377   6.732780   1.783890   0.000000
    41  H    8.408383   8.614634   7.404548   1.766854   1.768023
    42  H    8.442200   8.928393   7.085234   3.094513   2.537960
    43  H    8.266346   7.924255   6.190448   2.535534   3.094437
    44  H    4.638271   5.682002   4.217014   2.648545   2.739109
    45  H    8.056721   8.232231   5.884525   4.766407   4.717530
    46  H    6.606084   7.197498   4.689062   5.974918   5.943680
    47  O    4.446922   6.037431   4.129892   7.600865   7.604888
    48  H    5.049100   6.988206   5.102824   8.216180   8.038889
    49  H    4.738386   5.782333   3.955033   8.133825   8.306742
                   41         42         43         44         45
    41  H    0.000000
    42  H    2.490971   0.000000
    43  H    2.491336   1.760590   0.000000
    44  H    3.998749   3.844656   3.778338   0.000000
    45  H    5.009159   2.860449   2.938946   4.221820   0.000000
    46  H    6.764960   4.939653   4.974530   4.250366   2.557096
    47  O    8.848125   7.627128   7.619889   5.109854   5.871520
    48  H    9.350213   7.974838   8.148046   5.693931   6.183764
    49  H    9.453551   8.270354   8.095692   5.735460   6.355249
                   46         47         48         49
    46  H    0.000000
    47  O    3.463965   0.000000
    48  H    3.731141   0.977628   0.000000
    49  H    3.913650   0.977357   1.611130   0.000000
 Stoichiometry    C15H26N6OZn(2+)
 Framework group  C1[X(C15H26N6OZn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.389145   -3.178197    1.834108
      2          6           0       -3.956802   -3.415298    0.361141
      3          6           0       -2.596992   -2.851087    0.061518
      4          6           0       -2.189142   -1.745249   -0.666400
      5          7           0       -1.411868   -3.384740    0.591277
      6          6           0       -0.351839   -2.623972    0.196724
      7          7           0       -0.789124   -1.605798   -0.573394
      8          6           0       -3.147990    3.689861    2.317863
      9          6           0       -3.034281    4.015515    0.804187
     10          6           0       -1.898897    3.287374    0.134306
     11          6           0       -1.710070    1.946686   -0.161610
     12          7           0       -0.720530    3.913882   -0.294757
     13          6           0        0.129219    2.984727   -0.819893
     14          7           0       -0.445300    1.764820   -0.755705
     15          6           0        4.079184   -0.183053    3.397832
     16          6           0        4.867186   -0.365644    2.083066
     17          6           0        3.981536   -0.356249    0.866307
     18          6           0        2.619842   -0.152293    0.716624
     19          7           0        4.453019   -0.575559   -0.438444
     20          6           0        3.412822   -0.505535   -1.319033
     21          7           0        2.272118   -0.247447   -0.647841
     22         30           0        0.336639   -0.049921   -1.260389
     23          1           0       -5.391837   -3.587163    1.996468
     24          1           0       -4.416331   -2.108652    2.072761
     25          1           0       -3.713554   -3.671510    2.544622
     26          1           0       -4.682040   -2.948102   -0.313702
     27          1           0       -3.974757   -4.491158    0.139554
     28          1           0       -2.799690   -1.072635   -1.247583
     29          1           0       -1.356042   -4.212923    1.174646
     30          1           0        0.673302   -2.821921    0.466201
     31          1           0       -3.328101    2.620713    2.481613
     32          1           0       -3.986076    4.243069    2.754883
     33          1           0       -2.237241    3.972667    2.858759
     34          1           0       -3.974572    3.751592    0.305452
     35          1           0       -2.908014    5.097836    0.670369
     36          1           0       -2.381264    1.124756    0.024655
     37          1           0       -0.533653    4.908958   -0.226239
     38          1           0        1.108046    3.212161   -1.210897
     39          1           0        3.550254    0.777729    3.419802
     40          1           0        3.351673   -0.990533    3.546605
     41          1           0        4.768096   -0.198303    4.248050
     42          1           0        5.425397   -1.312346    2.119248
     43          1           0        5.617538    0.433149    1.992729
     44          1           0        1.892207    0.063115    1.482022
     45          1           0        5.420081   -0.757652   -0.686898
     46          1           0        3.511479   -0.639254   -2.384533
     47          8           0        0.207519   -0.213730   -3.334180
     48          1           0        0.084927   -1.065430   -3.798223
     49          1           0        0.124847    0.537686   -3.953668
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1953045      0.1536601      0.1177548
 Standard basis: LANL2DZ (5D, 7F)
 There are   270 symmetry adapted cartesian basis functions of A   symmetry.
 There are   268 symmetry adapted basis functions of A   symmetry.
   268 basis functions,   693 primitive gaussians,   270 cartesian basis functions
    88 alpha electrons       88 beta electrons
       nuclear repulsion energy      2014.0222030815 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12809 LenP2D=   49801.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   268 RedAO= T EigKep=  1.62D-03  NBF=   268
 NBsUse=   268 1.00D-06 EigRej= -1.00D+00 NBFU=   268
 Initial guess from the checkpoint file:  "crystal_high_re_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000537   -0.000023   -0.000524 Ang=   0.09 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1056.09083627     A.U. after    8 cycles
            NFock=  8  Conv=0.89D-08     -V/T= 1.9603
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12809 LenP2D=   49801.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000011338    0.000012670   -0.000025444
      3        6           0.000062109   -0.000036792    0.000039099
      4        6          -0.000041503    0.000022844   -0.000042378
      5        7          -0.000057133    0.000023570    0.000005069
      6        6          -0.000015795    0.000006062    0.000015721
      7        7           0.000053381   -0.000027631   -0.000010565
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000011399    0.000022924   -0.000017219
     10        6          -0.000042275   -0.000053555    0.000023090
     11        6          -0.000029151    0.000012256   -0.000018008
     12        7           0.000054618    0.000020012    0.000024949
     13        6          -0.000014678   -0.000000422    0.000066199
     14        7           0.000010732   -0.000011198   -0.000105359
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000003585   -0.000006669    0.000011307
     17        6           0.000009651   -0.000020518   -0.000017746
     18        6          -0.000004465   -0.000000282    0.000002781
     19        7          -0.000007316    0.000018168    0.000016444
     20        6           0.000012842    0.000038348   -0.000003876
     21        7          -0.000016134   -0.000034367   -0.000025555
     22       30           0.000003178    0.000020989    0.000025963
     23        1          -0.000000121    0.000000911    0.000001767
     24        1          -0.000003851    0.000001359    0.000000228
     25        1          -0.000003816   -0.000005342   -0.000003223
     26        1           0.000002409   -0.000001195    0.000000867
     27        1          -0.000004863   -0.000001648    0.000003706
     28        1           0.000002438    0.000007485    0.000009081
     29        1           0.000013031   -0.000004355   -0.000006127
     30        1          -0.000001160   -0.000010265   -0.000005108
     31        1           0.000000738   -0.000002894   -0.000004228
     32        1           0.000005494    0.000000059   -0.000001120
     33        1           0.000003289    0.000001829    0.000004589
     34        1           0.000006371   -0.000018337    0.000014420
     35        1          -0.000015405   -0.000003191   -0.000016078
     36        1           0.000001416    0.000002048    0.000012337
     37        1          -0.000000333   -0.000000081   -0.000007823
     38        1          -0.000013845   -0.000001714   -0.000020631
     39        1          -0.000000668    0.000005068    0.000002986
     40        1          -0.000000544    0.000001725   -0.000001357
     41        1          -0.000000888    0.000003244   -0.000000768
     42        1           0.000003873    0.000003102   -0.000006106
     43        1          -0.000003863    0.000007292    0.000003172
     44        1           0.000004492    0.000003930    0.000003278
     45        1          -0.000000338   -0.000001522   -0.000001901
     46        1           0.000004034   -0.000017430    0.000004066
     47        8           0.000046122    0.000094765    0.000074750
     48        1          -0.000034743   -0.000017715    0.000004325
     49        1          -0.000002146   -0.000054712   -0.000038712
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000105359 RMS     0.000023293

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000083030 RMS     0.000012614
 Search for a local minimum.
 Step number  31 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   18   19   20   21   22
                                                     23   24   25   26   27
                                                     28   29   30   31
 DE= -1.09D-06 DEPred=-2.72D-07 R= 4.02D+00
 TightC=F SS=  1.41D+00  RLast= 4.28D-02 DXNew= 3.0333D+00 1.2849D-01
 Trust test= 4.02D+00 RLast= 4.28D-02 DXMaxT set to 1.80D+00
 ITU=  1  0  0  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00012   0.00075   0.00195   0.00226   0.00232
     Eigenvalues ---    0.00233   0.00249   0.00586   0.00674   0.00982
     Eigenvalues ---    0.01319   0.01434   0.01463   0.01576   0.01844
     Eigenvalues ---    0.01849   0.01859   0.01938   0.01977   0.01996
     Eigenvalues ---    0.02043   0.02209   0.02242   0.02343   0.02582
     Eigenvalues ---    0.02989   0.03380   0.04011   0.04053   0.04076
     Eigenvalues ---    0.04184   0.04294   0.04658   0.04984   0.05308
     Eigenvalues ---    0.05315   0.05329   0.05346   0.05364   0.05372
     Eigenvalues ---    0.05549   0.05557   0.05570   0.06059   0.06386
     Eigenvalues ---    0.07330   0.09116   0.09418   0.09440   0.09452
     Eigenvalues ---    0.10076   0.11409   0.11532   0.12126   0.12835
     Eigenvalues ---    0.12893   0.12930   0.13823   0.15818   0.15984
     Eigenvalues ---    0.15990   0.15999   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16002   0.16002   0.16008
     Eigenvalues ---    0.16010   0.16011   0.16017   0.16036   0.16105
     Eigenvalues ---    0.16122   0.16475   0.18579   0.20268   0.21789
     Eigenvalues ---    0.22360   0.22749   0.22791   0.23277   0.23512
     Eigenvalues ---    0.23704   0.24222   0.24688   0.24790   0.25539
     Eigenvalues ---    0.25884   0.27429   0.27507   0.28105   0.31830
     Eigenvalues ---    0.31960   0.32259   0.33712   0.33720   0.33765
     Eigenvalues ---    0.33787   0.33842   0.33917   0.34021   0.34030
     Eigenvalues ---    0.34092   0.34107   0.34131   0.34206   0.34240
     Eigenvalues ---    0.34264   0.34398   0.35742   0.36102   0.36195
     Eigenvalues ---    0.36329   0.36346   0.36373   0.39090   0.39353
     Eigenvalues ---    0.40706   0.42748   0.42901   0.43214   0.45320
     Eigenvalues ---    0.45417   0.45523   0.45540   0.45580   0.46417
     Eigenvalues ---    0.48245   0.49370   0.49818   0.50296   0.53618
     Eigenvalues ---    0.54395   0.54946   0.553611000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    31   30   29   28   27
 RFO step:  Lambda=-1.16664038D-07.
 DidBck=T Rises=F RFO-DIIS coefs:   -1.23535    5.64912   -2.32521   -2.49472    1.40616
 Iteration  1 RMS(Cart)=  0.00527056 RMS(Int)=  0.00001159
 Iteration  2 RMS(Cart)=  0.00001812 RMS(Int)=  0.00000397
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000397
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39531  -0.00002   0.00000   0.00000   0.00000  -6.39531
    Y1       -5.00424   0.00000   0.00000   0.00000   0.00000  -5.00424
    Z1        5.81252  -0.00001   0.00000   0.00000   0.00000   5.81252
    X8       -3.86639   0.00000   0.00000   0.00000   0.00000  -3.86639
    Y8        7.95286  -0.00002   0.00000   0.00000   0.00000   7.95286
    Z8        5.10348  -0.00001   0.00000   0.00000   0.00000   5.10348
   X15        9.87690   0.00000   0.00000   0.00000   0.00000   9.87690
   Y15        0.52829   0.00002   0.00000   0.00000   0.00000   0.52829
   Z15        4.60239   0.00001   0.00000   0.00000   0.00000   4.60239
    R1        2.93533   0.00000   0.00000   0.00003   0.00003   2.93536
    R2        2.06923   0.00000   0.00000   0.00000   0.00000   2.06923
    R3        2.07149   0.00000   0.00001   0.00001   0.00001   2.07150
    R4        2.07407   0.00000   0.00000  -0.00001  -0.00001   2.07405
    R5        2.83912   0.00000   0.00001  -0.00002  -0.00001   2.83911
    R6        2.06979   0.00000   0.00000   0.00001   0.00001   2.06980
    R7        2.07603   0.00000  -0.00001  -0.00002  -0.00002   2.07601
    R8        2.61786   0.00002   0.00002   0.00000   0.00002   2.61787
    R9        2.65232  -0.00004  -0.00002  -0.00004  -0.00006   2.65226
   R10        2.66455   0.00002  -0.00001  -0.00004  -0.00005   2.66449
   R11        2.03789   0.00000   0.00000   0.00000   0.00000   2.03788
   R12        2.57593   0.00000   0.00002   0.00003   0.00005   2.57598
   R13        1.91723   0.00000   0.00000   0.00000   0.00000   1.91724
   R14        2.55006   0.00000  -0.00001  -0.00002  -0.00004   2.55003
   R15        2.03768   0.00000   0.00000   0.00000  -0.00001   2.03767
   R16        3.85433   0.00000   0.00000  -0.00012  -0.00013   3.85420
   R17        2.93376   0.00001   0.00001   0.00013   0.00014   2.93390
   R18        2.07210   0.00000   0.00000  -0.00001  -0.00001   2.07209
   R19        2.06959   0.00000   0.00000   0.00000   0.00001   2.06959
   R20        2.07183   0.00000   0.00000   0.00002   0.00002   2.07184
   R21        2.84592   0.00000  -0.00001  -0.00008  -0.00009   2.84583
   R22        2.07228   0.00000  -0.00001  -0.00007  -0.00008   2.07220
   R23        2.07463   0.00000   0.00000   0.00000   0.00000   2.07463
   R24        2.61894  -0.00001   0.00002  -0.00003  -0.00001   2.61892
   R25        2.64909   0.00002  -0.00005  -0.00002  -0.00007   2.64902
   R26        2.66288   0.00003   0.00000   0.00003   0.00003   2.66291
   R27        2.03597   0.00000  -0.00001  -0.00001  -0.00002   2.03595
   R28        2.57805  -0.00001   0.00003   0.00004   0.00007   2.57813
   R29        1.91767   0.00000   0.00000   0.00000   0.00000   1.91767
   R30        2.55104  -0.00002  -0.00001  -0.00003  -0.00004   2.55099
   R31        2.03768   0.00000   0.00000   0.00000   0.00000   2.03767
   R32        3.85403  -0.00002   0.00004   0.00027   0.00030   3.85433
   R33        2.91710  -0.00001   0.00001   0.00001   0.00003   2.91713
   R34        2.07298   0.00000   0.00000  -0.00001  -0.00001   2.07297
   R35        2.07305   0.00000   0.00000   0.00001   0.00001   2.07305
   R36        2.06811   0.00000   0.00000   0.00000   0.00000   2.06810
   R37        2.84400   0.00000   0.00000   0.00000   0.00000   2.84400
   R38        2.07797   0.00000   0.00000   0.00001   0.00001   2.07798
   R39        2.07806   0.00000   0.00000  -0.00001  -0.00001   2.07805
   R40        2.61726   0.00000   0.00001   0.00001   0.00002   2.61728
   R41        2.65422  -0.00002   0.00000  -0.00002  -0.00002   2.65420
   R42        2.66694   0.00000  -0.00001   0.00000  -0.00002   2.66692
   R43        2.03678   0.00000   0.00000   0.00000  -0.00001   2.03677
   R44        2.57887   0.00000   0.00001   0.00003   0.00004   2.57891
   R45        1.91795   0.00000   0.00000   0.00000   0.00000   1.91795
   R46        2.54820   0.00001   0.00000  -0.00002  -0.00003   2.54817
   R47        2.03784   0.00000   0.00000   0.00000   0.00000   2.03784
   R48        3.85444   0.00000   0.00003   0.00002   0.00005   3.85449
   R49        3.93867  -0.00004   0.00034   0.00028   0.00062   3.93929
   R50        1.84745   0.00002  -0.00002  -0.00004  -0.00006   1.84739
   R51        1.84694  -0.00001  -0.00001   0.00000  -0.00001   1.84693
    A1        1.91609   0.00000   0.00001   0.00000   0.00001   1.91610
    A2        1.94152   0.00000   0.00000  -0.00002  -0.00002   1.94149
    A3        1.95405  -0.00001  -0.00001  -0.00003  -0.00004   1.95402
    A4        1.88538   0.00000   0.00000   0.00000   0.00001   1.88539
    A5        1.87528   0.00000   0.00001   0.00007   0.00008   1.87536
    A6        1.88901   0.00000  -0.00001  -0.00002  -0.00003   1.88898
    A7        1.96461  -0.00001  -0.00003  -0.00013  -0.00016   1.96445
    A8        1.91225   0.00001   0.00000  -0.00001  -0.00001   1.91224
    A9        1.91368  -0.00001   0.00000   0.00004   0.00005   1.91372
   A10        1.89256   0.00000  -0.00001   0.00000  -0.00001   1.89255
   A11        1.92020   0.00001   0.00003   0.00008   0.00011   1.92031
   A12        1.85733   0.00000   0.00001   0.00003   0.00003   1.85736
   A13        2.30641  -0.00002  -0.00004  -0.00018  -0.00023   2.30618
   A14        2.14859   0.00001   0.00004   0.00013   0.00018   2.14877
   A15        1.82683   0.00001  -0.00001   0.00002   0.00002   1.82685
   A16        1.91411  -0.00001   0.00001  -0.00003  -0.00001   1.91410
   A17        2.23240   0.00001  -0.00002  -0.00006  -0.00008   2.23232
   A18        2.13650   0.00001   0.00001   0.00007   0.00008   2.13658
   A19        1.91259   0.00000   0.00000  -0.00001  -0.00001   1.91257
   A20        2.18201   0.00001  -0.00001   0.00002   0.00002   2.18203
   A21        2.18858  -0.00002   0.00001  -0.00001   0.00000   2.18857
   A22        1.91165   0.00000   0.00001  -0.00002  -0.00001   1.91164
   A23        2.17065  -0.00001  -0.00001  -0.00004  -0.00005   2.17061
   A24        2.20088   0.00000   0.00000   0.00006   0.00006   2.20094
   A25        1.85957  -0.00001  -0.00001   0.00003   0.00002   1.85959
   A26        2.21587  -0.00005   0.00004  -0.00041  -0.00038   2.21549
   A27        2.20053   0.00006  -0.00006   0.00029   0.00024   2.20077
   A28        1.94139  -0.00001  -0.00001  -0.00008  -0.00009   1.94130
   A29        1.91682   0.00000  -0.00001  -0.00001  -0.00002   1.91680
   A30        1.94558   0.00001   0.00001   0.00006   0.00007   1.94565
   A31        1.88308   0.00000   0.00002   0.00013   0.00015   1.88324
   A32        1.89050   0.00000  -0.00001  -0.00003  -0.00004   1.89046
   A33        1.88444   0.00000   0.00000  -0.00007  -0.00007   1.88437
   A34        1.96870   0.00001  -0.00002  -0.00010  -0.00013   1.96857
   A35        1.90725   0.00000   0.00001   0.00003   0.00004   1.90729
   A36        1.91141   0.00000   0.00000   0.00004   0.00005   1.91146
   A37        1.90475  -0.00001  -0.00002  -0.00016  -0.00017   1.90458
   A38        1.91317   0.00000   0.00002   0.00015   0.00018   1.91335
   A39        1.85506   0.00000   0.00001   0.00005   0.00005   1.85512
   A40        2.29886   0.00004  -0.00005  -0.00017  -0.00024   2.29862
   A41        2.15770  -0.00004   0.00003   0.00012   0.00015   2.15785
   A42        1.82602   0.00000   0.00002   0.00003   0.00005   1.82607
   A43        1.91470   0.00000  -0.00001  -0.00001  -0.00002   1.91468
   A44        2.23473  -0.00001   0.00002  -0.00006  -0.00004   2.23468
   A45        2.13363   0.00001   0.00000   0.00007   0.00007   2.13370
   A46        1.91453  -0.00001  -0.00001  -0.00002  -0.00004   1.91449
   A47        2.18019   0.00001   0.00002   0.00005   0.00007   2.18026
   A48        2.18846   0.00000  -0.00001  -0.00003  -0.00003   2.18843
   A49        1.90930   0.00002   0.00001   0.00001   0.00002   1.90932
   A50        2.16680  -0.00001  -0.00004  -0.00004  -0.00007   2.16673
   A51        2.20703  -0.00001   0.00003   0.00003   0.00005   2.20708
   A52        1.86022  -0.00001   0.00000  -0.00001  -0.00001   1.86021
   A53        2.16916  -0.00001   0.00009  -0.00016  -0.00009   2.16907
   A54        2.25127   0.00002  -0.00004   0.00013   0.00011   2.25137
   A55        1.94636   0.00000  -0.00001  -0.00001  -0.00002   1.94634
   A56        1.94655   0.00000   0.00000  -0.00001  -0.00001   1.94654
   A57        1.91633   0.00000  -0.00001   0.00000  -0.00001   1.91632
   A58        1.89886   0.00000   0.00000   0.00001   0.00001   1.89887
   A59        1.87566   0.00000   0.00001   0.00006   0.00007   1.87574
   A60        1.87743   0.00000   0.00000  -0.00005  -0.00005   1.87738
   A61        1.96867   0.00000   0.00000   0.00001   0.00000   1.96867
   A62        1.91023   0.00000  -0.00002  -0.00006  -0.00008   1.91015
   A63        1.90961   0.00000   0.00000   0.00005   0.00005   1.90966
   A64        1.90786   0.00000   0.00000  -0.00002  -0.00001   1.90784
   A65        1.90773   0.00000   0.00001   0.00003   0.00005   1.90778
   A66        1.85636   0.00000   0.00000  -0.00001  -0.00001   1.85635
   A67        2.30080  -0.00001  -0.00003  -0.00002  -0.00005   2.30075
   A68        2.15618   0.00001   0.00002   0.00002   0.00005   2.15624
   A69        1.82620   0.00000   0.00001  -0.00001   0.00000   1.82620
   A70        1.91432   0.00000  -0.00001   0.00001   0.00000   1.91432
   A71        2.23499  -0.00001   0.00002   0.00000   0.00002   2.23501
   A72        2.13379   0.00000  -0.00001  -0.00001  -0.00002   2.13377
   A73        1.91298   0.00000  -0.00001   0.00000  -0.00001   1.91297
   A74        2.18373   0.00000   0.00001   0.00001   0.00002   2.18375
   A75        2.18648   0.00000   0.00000  -0.00001  -0.00001   2.18647
   A76        1.91074   0.00000  -0.00001   0.00001   0.00000   1.91074
   A77        2.16696  -0.00001   0.00000  -0.00003  -0.00003   2.16693
   A78        2.20549   0.00001   0.00001   0.00002   0.00003   2.20552
   A79        1.86055  -0.00001   0.00002  -0.00001   0.00001   1.86056
   A80        2.11487  -0.00002   0.00003  -0.00008  -0.00006   2.11480
   A81        2.30740   0.00003  -0.00005   0.00009   0.00005   2.30744
   A82        1.96471   0.00000   0.00009  -0.00012  -0.00004   1.96466
   A83        1.92700   0.00001  -0.00008   0.00032   0.00025   1.92725
   A84        1.81418  -0.00002   0.00010   0.00100   0.00110   1.81528
   A85        1.95592   0.00001  -0.00022  -0.00022  -0.00044   1.95547
   A86        1.86753   0.00000   0.00008  -0.00119  -0.00111   1.86642
   A87        1.92835   0.00000   0.00007   0.00026   0.00033   1.92868
   A88        2.15139  -0.00005   0.00026   0.00128   0.00154   2.15293
   A89        2.18398   0.00008  -0.00031  -0.00125  -0.00156   2.18242
   A90        1.93727  -0.00004   0.00010   0.00015   0.00025   1.93752
    D1        3.12069   0.00000   0.00003   0.00027   0.00030   3.12099
    D2        1.01343   0.00000   0.00006   0.00037   0.00043   1.01385
    D3       -1.01893   0.00000   0.00005   0.00031   0.00036  -1.01857
    D4        1.03480   0.00000   0.00002   0.00028   0.00031   1.03511
    D5       -1.07246   0.00000   0.00005   0.00038   0.00043  -1.07203
    D6       -3.10481   0.00000   0.00004   0.00032   0.00036  -3.10445
    D7       -1.08126   0.00000   0.00004   0.00034   0.00038  -1.08088
    D8        3.09466   0.00000   0.00007   0.00043   0.00050   3.09516
    D9        1.06230   0.00000   0.00006   0.00038   0.00044   1.06274
   D10       -1.86859  -0.00001   0.00062   0.00315   0.00377  -1.86482
   D11        1.20812  -0.00001   0.00039   0.00248   0.00288   1.21100
   D12        0.24993  -0.00001   0.00059   0.00305   0.00365   0.25358
   D13       -2.95655   0.00000   0.00037   0.00239   0.00276  -2.95379
   D14        2.27469   0.00000   0.00062   0.00312   0.00374   2.27844
   D15       -0.93179   0.00000   0.00039   0.00246   0.00286  -0.92893
   D16        3.07891   0.00000  -0.00023  -0.00055  -0.00078   3.07813
   D17       -0.08248   0.00000  -0.00041  -0.00108  -0.00149  -0.08397
   D18       -0.00650   0.00000  -0.00003   0.00002  -0.00002  -0.00652
   D19        3.11529   0.00000  -0.00021  -0.00051  -0.00073   3.11456
   D20       -3.08836   0.00000   0.00021   0.00051   0.00072  -3.08764
   D21        0.05797   0.00000   0.00022   0.00070   0.00092   0.05889
   D22        0.00351   0.00000   0.00003  -0.00001   0.00003   0.00354
   D23       -3.13334   0.00000   0.00004   0.00018   0.00023  -3.13311
   D24        0.00719   0.00000   0.00002  -0.00002   0.00000   0.00720
   D25       -3.01111  -0.00001   0.00034   0.00064   0.00099  -3.01013
   D26       -3.11590   0.00000   0.00019   0.00048   0.00067  -3.11523
   D27        0.14898  -0.00001   0.00051   0.00114   0.00165   0.15063
   D28        0.00089   0.00000  -0.00002  -0.00001  -0.00003   0.00086
   D29       -3.13809   0.00000  -0.00014  -0.00002  -0.00016  -3.13824
   D30        3.13772   0.00000  -0.00003  -0.00020  -0.00023   3.13749
   D31       -0.00126   0.00000  -0.00015  -0.00021  -0.00035  -0.00161
   D32       -0.00486   0.00000   0.00000   0.00002   0.00002  -0.00485
   D33        3.01484   0.00000  -0.00031  -0.00070  -0.00101   3.01383
   D34        3.13405   0.00000   0.00012   0.00003   0.00015   3.13420
   D35       -0.12943  -0.00001  -0.00019  -0.00069  -0.00088  -0.13031
   D36        0.81304  -0.00002   0.00004   0.00034   0.00038   0.81342
   D37        3.01332   0.00001  -0.00024   0.00020  -0.00005   3.01327
   D38       -1.20166   0.00000  -0.00015   0.00123   0.00107  -1.20059
   D39       -2.18217  -0.00002   0.00042   0.00115   0.00158  -2.18059
   D40        0.01811   0.00001   0.00014   0.00102   0.00115   0.01926
   D41        2.08631   0.00000   0.00023   0.00204   0.00227   2.08858
   D42       -1.05811   0.00000  -0.00004   0.00015   0.00011  -1.05799
   D43        1.06387   0.00000  -0.00007  -0.00010  -0.00017   1.06370
   D44        3.08936   0.00000  -0.00005   0.00000  -0.00006   3.08930
   D45       -3.14152   0.00000  -0.00005   0.00004  -0.00001  -3.14153
   D46       -1.01954   0.00000  -0.00008  -0.00021  -0.00029  -1.01984
   D47        1.00594   0.00000  -0.00007  -0.00011  -0.00018   1.00576
   D48        1.05390   0.00000  -0.00005   0.00010   0.00005   1.05394
   D49       -3.10731   0.00000  -0.00008  -0.00015  -0.00024  -3.10755
   D50       -1.08183   0.00000  -0.00007  -0.00006  -0.00012  -1.08195
   D51        1.21050   0.00002   0.00109   0.00919   0.01028   1.22078
   D52       -1.88762   0.00002   0.00140   0.01027   0.01167  -1.87595
   D53       -0.91289   0.00002   0.00111   0.00933   0.01044  -0.90245
   D54        2.27217   0.00002   0.00141   0.01042   0.01183   2.28400
   D55       -2.93795   0.00002   0.00110   0.00928   0.01038  -2.92757
   D56        0.24711   0.00002   0.00140   0.01037   0.01176   0.25887
   D57       -3.10344   0.00000   0.00017   0.00100   0.00117  -3.10227
   D58        0.02124   0.00000   0.00041   0.00118   0.00159   0.02283
   D59        0.00075   0.00000  -0.00009   0.00007  -0.00002   0.00073
   D60        3.12543  -0.00001   0.00015   0.00025   0.00040   3.12583
   D61        3.10669   0.00000  -0.00016  -0.00088  -0.00105   3.10565
   D62       -0.03856   0.00000  -0.00015  -0.00097  -0.00113  -0.03969
   D63       -0.00137   0.00000   0.00008  -0.00004   0.00003  -0.00134
   D64        3.13657   0.00000   0.00008  -0.00013  -0.00005   3.13651
   D65        0.00014   0.00000   0.00007  -0.00008  -0.00001   0.00013
   D66        3.07120   0.00000   0.00066  -0.00051   0.00014   3.07134
   D67       -3.12571   0.00001  -0.00015  -0.00024  -0.00039  -3.12610
   D68       -0.05464   0.00000   0.00043  -0.00068  -0.00025  -0.05489
   D69        0.00153   0.00000  -0.00003   0.00000  -0.00004   0.00149
   D70       -3.13028  -0.00001   0.00013  -0.00001   0.00011  -3.13016
   D71       -3.13639   0.00001  -0.00004   0.00009   0.00005  -3.13634
   D72        0.01499   0.00000   0.00012   0.00008   0.00020   0.01519
   D73       -0.00101   0.00000  -0.00003   0.00005   0.00003  -0.00098
   D74       -3.06762   0.00001  -0.00065   0.00053  -0.00011  -3.06773
   D75        3.13051   0.00001  -0.00019   0.00006  -0.00013   3.13038
   D76        0.06390   0.00002  -0.00081   0.00054  -0.00027   0.06363
   D77       -0.14339   0.00003  -0.00115  -0.00284  -0.00398  -0.14737
   D78       -2.32798   0.00000  -0.00094  -0.00300  -0.00393  -2.33191
   D79        1.83891   0.00000  -0.00093  -0.00240  -0.00334   1.83557
   D80        2.91120   0.00002  -0.00043  -0.00339  -0.00382   2.90739
   D81        0.72661  -0.00001  -0.00022  -0.00355  -0.00376   0.72285
   D82       -1.38969  -0.00001  -0.00021  -0.00295  -0.00317  -1.39286
   D83       -1.06551   0.00000  -0.00001   0.00013   0.00013  -1.06539
   D84        3.08964   0.00000   0.00000   0.00020   0.00020   3.08984
   D85        1.06192   0.00000   0.00001   0.00022   0.00023   1.06215
   D86        1.06137   0.00000  -0.00001   0.00014   0.00013   1.06150
   D87       -1.06667   0.00000   0.00000   0.00020   0.00020  -1.06647
   D88       -3.09438   0.00000   0.00001   0.00022   0.00023  -3.09416
   D89        3.14068   0.00000  -0.00001   0.00007   0.00006   3.14074
   D90        1.01265   0.00000   0.00000   0.00013   0.00013   1.01278
   D91       -1.01507   0.00000   0.00001   0.00015   0.00015  -1.01491
   D92        0.06193   0.00001  -0.00019  -0.00259  -0.00279   0.05914
   D93       -3.08024   0.00001  -0.00015  -0.00236  -0.00252  -3.08275
   D94        2.19130   0.00001  -0.00021  -0.00268  -0.00290   2.18840
   D95       -0.95086   0.00001  -0.00017  -0.00245  -0.00263  -0.95349
   D96       -2.06657   0.00001  -0.00021  -0.00268  -0.00289  -2.06946
   D97        1.07445   0.00001  -0.00016  -0.00245  -0.00262   1.07184
   D98       -3.14070   0.00001   0.00008   0.00009   0.00017  -3.14053
   D99        0.01542   0.00000  -0.00008   0.00023   0.00015   0.01557
   D100       0.00138   0.00001   0.00005  -0.00011  -0.00006   0.00132
   D101      -3.12568   0.00000  -0.00012   0.00003  -0.00008  -3.12576
   D102       3.14067  -0.00001   0.00006  -0.00022  -0.00016   3.14051
   D103      -0.00150   0.00000  -0.00009  -0.00015  -0.00024  -0.00173
   D104      -0.00137  -0.00001   0.00009  -0.00004   0.00005  -0.00131
   D105       3.13966   0.00000  -0.00005   0.00002  -0.00003   3.13963
   D106      -0.00091   0.00000  -0.00017   0.00022   0.00005  -0.00087
   D107       3.11461   0.00000  -0.00041   0.00031  -0.00009   3.11451
   D108       3.12715   0.00000  -0.00002   0.00009   0.00007   3.12722
   D109      -0.04052   0.00000  -0.00026   0.00019  -0.00007  -0.04059
   D110       0.00085   0.00001  -0.00021   0.00018  -0.00003   0.00083
   D111      -3.14095   0.00001  -0.00014   0.00001  -0.00013  -3.14108
   D112      -3.14017   0.00000  -0.00006   0.00012   0.00006  -3.14011
   D113       0.00122   0.00000   0.00001  -0.00006  -0.00005   0.00117
   D114       0.00003   0.00000   0.00023  -0.00024  -0.00001   0.00002
   D115      -3.11145   0.00000   0.00050  -0.00035   0.00015  -3.11130
   D116      -3.14135  -0.00001   0.00016  -0.00006   0.00010  -3.14126
   D117       0.03036  -0.00001   0.00043  -0.00017   0.00026   0.03062
   D118      -1.16204   0.00000  -0.00091   0.00179   0.00088  -1.16115
   D119       1.04317   0.00002  -0.00102   0.00171   0.00068   1.04385
   D120       3.12406   0.00002  -0.00102   0.00024  -0.00079   3.12327
   D121       1.94582   0.00000  -0.00121   0.00191   0.00070   1.94652
   D122      -2.13216   0.00002  -0.00132   0.00183   0.00050  -2.13166
   D123      -0.05127   0.00002  -0.00132   0.00036  -0.00097  -0.05223
   D124      -0.51538   0.00001   0.00078  -0.00598  -0.00521  -0.52060
   D125       2.45646   0.00000   0.00118  -0.00451  -0.00333   2.45313
   D126      -2.59764   0.00002   0.00059  -0.00579  -0.00520  -2.60284
   D127       0.37420   0.00001   0.00099  -0.00431  -0.00332   0.37088
   D128       1.55190   0.00001   0.00076  -0.00492  -0.00415   1.54775
   D129      -1.75944   0.00000   0.00117  -0.00344  -0.00227  -1.76171
         Item               Value     Threshold  Converged?
 Maximum Force            0.000083     0.000450     YES
 RMS     Force            0.000013     0.000300     YES
 Maximum Displacement     0.030475     0.001800     NO 
 RMS     Displacement     0.005273     0.001200     NO 
 Predicted change in Energy=-3.298377D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384250   -2.648132    3.075852
      2          6           0       -3.295943   -3.016386    1.569398
      3          6           0       -2.038062   -2.507416    0.924523
      4          6           0       -1.803285   -1.472372    0.034202
      5          7           0       -0.764952   -3.021493    1.215686
      6          6           0        0.179830   -2.317179    0.530483
      7          7           0       -0.418315   -1.355232   -0.202869
      8          6           0       -2.046003    4.208473    2.700645
      9          6           0       -2.284033    4.401821    1.178679
     10          6           0       -1.330324    3.600267    0.332613
     11          6           0       -1.216912    2.236925    0.111059
     12          7           0       -0.275703    4.166380   -0.397005
     13          6           0        0.432009    3.181343   -1.021602
     14          7           0       -0.117621    1.982605   -0.733090
     15          6           0        5.226630    0.279561    2.435481
     16          6           0        5.695440   -0.025344    0.996667
     17          6           0        4.557077   -0.093655    0.014612
     18          6           0        3.197266    0.125282    0.160273
     19          7           0        4.720058   -0.424413   -1.340665
     20          6           0        3.507405   -0.402893   -1.966295
     21          7           0        2.549074   -0.069849   -1.078061
     22         30           0        0.525423    0.117709   -1.251482
     23          1           0       -4.324807   -3.021481    3.494145
     24          1           0       -3.355717   -1.562034    3.221495
     25          1           0       -2.566128   -3.093967    3.655944
     26          1           0       -4.154126   -2.592150    1.037220
     27          1           0       -3.364973   -4.106370    1.450915
     28          1           0       -2.528238   -0.836412   -0.448441
     29          1           0       -0.580256   -3.801264    1.837917
     30          1           0        1.238928   -2.514205    0.577374
     31          1           0       -2.180012    3.160322    2.993454
     32          1           0       -2.763194    4.810893    3.268227
     33          1           0       -1.036361    4.521191    2.991957
     34          1           0       -3.312695    4.111780    0.933370
     35          1           0       -2.195688    5.466524    0.925945
     36          1           0       -1.832419    1.446478    0.507406
     37          1           0       -0.074933    5.159575   -0.452234
     38          1           0        1.299418    3.356911   -1.637627
     39          1           0        4.719831    1.250540    2.496254
     40          1           0        4.548952   -0.497010    2.811148
     41          1           0        6.090281    0.317127    3.106595
     42          1           0        6.243807   -0.978396    0.984591
     43          1           0        6.408757    0.746584    0.673319
     44          1           0        2.662483    0.414800    1.050141
     45          1           0        5.605268   -0.644919   -1.785498
     46          1           0        3.361705   -0.621882   -3.012105
     47          8           0       -0.071513   -0.204427   -3.222620
     48          1           0       -0.294746   -1.086867   -3.579224
     49          1           0       -0.292837    0.498997   -3.864049
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553324   0.000000
     3  C    2.541700   1.502391   0.000000
     4  C    3.624017   2.639855   1.385319   0.000000
     5  N    3.234246   2.555593   1.403517   2.207672   0.000000
     6  C    4.392164   3.694487   2.260642   2.211953   1.363149
     7  N    4.606341   3.765781   2.285196   1.409988   2.215600
     8  C    6.996050   7.418939   6.946786   6.280193   7.491235
     9  C    7.383196   7.497094   6.918284   6.003923   7.577240
    10  C    7.126462   7.012374   6.176977   5.103372   6.704265
    11  C    6.111557   5.834929   4.883112   3.756145   5.392164
    12  N    8.255990   8.036213   7.027937   5.857898   7.382795
    13  C    8.083053   7.682627   6.500049   5.269566   6.701742
    14  N    6.828076   6.355556   5.157137   3.920085   5.409044
    15  C    9.117496   9.178651   7.926285   7.632504   6.948663
    16  C    9.676921   9.493120   8.122373   7.697474   7.124714
    17  C    8.886013   8.522303   7.081669   6.508107   6.191834
    18  C    7.714194   7.349658   5.909639   5.251086   5.168681
    19  N    9.493701   8.913084   7.425777   6.748517   6.585217
    20  C    8.829454   8.100433   6.598337   5.774877   5.935916
    21  N    7.688099   7.060832   5.567216   4.706084   4.995622
    22  Zn   6.454552   5.690585   4.265880   3.099068   4.196019
    23  H    1.094990   2.182484   3.477991   4.552913   4.226576
    24  H    1.096191   2.201849   2.811769   3.546396   3.586831
    25  H    1.097543   2.211860   2.843159   4.040855   3.033867
    26  H    2.179877   1.095293   2.120756   2.790412   3.420918
    27  H    2.183404   1.098576   2.143463   3.374002   2.827083
    28  H    4.054100   3.068115   2.217557   1.078400   3.263905
    29  H    3.274841   2.839558   2.152563   3.189502   1.014557
    30  H    5.256815   4.669192   3.295333   3.261213   2.163404
    31  H    5.932547   6.436223   6.035220   5.510077   6.586175
    32  H    7.487307   8.027212   7.718575   7.131603   8.339794
    33  H    7.544456   7.996528   7.394526   6.727503   7.753767
    34  H    7.091668   7.156505   6.740810   5.854022   7.579860
    35  H    8.478350   8.578133   7.975498   7.006958   8.612630
    36  H    5.076508   4.815277   3.981150   2.957103   4.648001
    37  H    9.184729   9.017108   8.033186   6.870702   8.377825
    38  H    8.956237   8.486535   7.217598   5.978608   7.286087
    39  H    9.011754   9.127889   7.890608   7.485118   7.069156
    40  H    8.223934   8.332561   7.140716   7.000976   6.095579
    41  H    9.927762  10.078516   8.877468   8.657384   7.855963
    42  H    9.993042   9.772525   8.422046   8.118063   7.304133
    43  H   10.639514  10.447206   9.055405   8.530526   8.121248
    44  H    7.074464   6.895325   5.536267   4.953447   4.856216
    45  H   10.414271   9.803609   8.320674   7.673503   7.432020
    46  H    9.310039   8.429003   6.943325   6.056438   6.376649
    47  O    7.524405   6.423978   5.135160   3.900462   5.302384
    48  H    7.501509   6.264067   5.033970   3.934610   5.191824
    49  H    8.223350   7.134347   5.917327   4.622133   6.198423
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349416   0.000000
     8  C    7.228282   6.483408   0.000000
     9  C    7.185801   6.207515   1.552554   0.000000
    10  C    6.110309   5.067097   2.547486   1.505947   0.000000
    11  C    4.781910   3.693224   3.358623   2.639192   1.385875
    12  N    6.565385   5.526864   3.568076   2.563514   1.401803
    13  C    5.718942   4.687631   4.588101   3.702390   2.261684
    14  N    4.491462   3.393038   4.523680   3.768396   2.285432
    15  C    5.986842   6.441960   8.270299   8.659252   7.644788
    16  C    5.990976   6.370674   8.986583   9.127152   7.933938
    17  C    4.936646   5.137451   8.326088   8.268322   6.957562
    18  C    3.899691   3.923802   7.114619   7.026420   5.710016
    19  N    5.262834   5.344519   9.141958   8.871129   7.456878
    20  C    4.579426   4.407709   8.595660   8.155789   6.686844
    21  N    3.640223   3.350159   7.327850   6.960433   5.523539
    22  Zn   3.037023   2.039555   6.242266   5.670304   4.252219
    23  H    5.437930   5.630717   7.621996   8.039375   7.925260
    24  H    4.506870   4.516345   5.940150   6.394464   6.252776
    25  H    4.232279   4.746234   7.383004   7.899573   7.575256
    26  H    4.372134   4.126023   7.311609   7.241055   6.842247
    27  H    4.076031   4.357356   8.511059   8.580901   8.048767
    28  H    3.237992   2.186608   5.966586   5.490559   4.661455
    29  H    2.118873   3.189687   8.188321   8.404050   7.590204
    30  H    1.078289   2.167591   7.777753   7.784872   6.636846
    31  H    6.452759   5.806056   1.096501   2.201260   2.827648
    32  H    8.183278   7.454399   1.095181   2.182463   3.483756
    33  H    7.368940   6.717235   1.096373   2.204294   2.829598
    34  H    7.327452   6.289411   2.176492   1.096560   2.133623
    35  H    8.147730   7.139302   2.180518   1.097849   2.140984
    36  H    4.267879   3.217726   3.533345   3.064084   2.218436
    37  H    7.545362   6.528614   3.838015   2.848542   2.150217
    38  H    6.176526   5.216649   5.544150   4.675954   3.294937
    39  H    6.099548   6.362064   7.386992   7.792348   6.841559
    40  H    5.253920   5.873209   8.102296   8.564648   7.582657
    41  H    6.964866   7.490738   9.028094   9.514764   8.575509
    42  H    6.226586   6.777606   9.928212  10.085062   8.874496
    43  H    6.943096   7.196822   9.358295   9.443556   8.255480
    44  H    3.727911   3.767541   6.267851   6.354595   5.157959
    45  H    6.131526   6.268398  10.110531   9.823289   8.403002
    46  H    5.054532   4.766357   9.230988   8.641448   7.143445
    47  O    4.314240   3.250156   7.645741   6.744197   5.357237
    48  H    4.316084   3.389257   8.399064   7.531308   6.192263
    49  H    5.240818   4.105867   7.741383   6.680269   5.320359
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.206083   0.000000
    13  C    2.212191   1.364286   0.000000
    14  N    1.409151   2.215134   1.349928   0.000000
    15  C    7.124145   7.307942   6.584843   6.442144   0.000000
    16  C    7.326853   7.427477   6.485364   6.388708   1.543676
    17  C    6.227348   6.455470   5.368010   5.169402   2.539330
    18  C    4.893508   5.357476   4.287538   3.903360   3.052654
    19  N    6.666171   6.850073   5.611652   5.437465   3.874464
    20  C    5.796828   6.136190   4.816352   4.511342   4.774632
    21  N    4.573605   5.137007   3.880129   3.382726   4.431294
    22  Zn   3.063222   4.214697   3.073666   2.039626   5.976725
    23  H    6.982486   9.121493   9.027419   7.785294  10.161082
    24  H    5.355500   7.442765   7.406103   6.220005   8.812830
    25  H    6.542553   8.624678   8.381395   7.143555   8.578887
    26  H    5.727561   7.923187   7.655364   6.352617   9.909613
    27  H    6.829844   9.022017   8.581444   7.238148   9.696464
    28  H    3.387922   5.486755   5.023338   3.720074   8.348676
    29  H    6.312456   8.280760   7.613037   6.346436   7.122510
    30  H    5.368597   6.919085   5.970520   4.876355   5.211474
    31  H    3.176228   4.016685   4.789966   4.419005   7.966710
    32  H    4.357064   4.476263   5.591725   5.568554   9.222999
    33  H    3.681039   3.491354   4.478835   4.600487   7.584600
    34  H    2.929775   3.316051   4.325556   4.185567   9.479573
    35  H    3.471650   2.669628   3.989961   4.382745   9.180092
    36  H    1.077379   3.261777   3.236550   2.183298   7.410084
    37  H    3.187993   1.014788   2.120041   3.189646   7.762732
    38  H    3.262544   2.162265   1.078290   2.171384   6.440752
    39  H    6.473564   6.467490   5.872710   5.862212   1.096968
    40  H    6.928930   7.437523   6.720824   6.362941   1.097013
    41  H    8.127357   8.222999   7.567152   7.486992   1.094394
    42  H    8.170904   8.419118   7.423290   7.223969   2.173060
    43  H    7.790256   7.584366   6.672505   6.789650   2.172728
    44  H    4.387678   4.980112   4.113501   3.656077   2.917586
    45  H    7.644874   7.724140   6.479693   6.384584   4.337591
    46  H    6.236238   6.557205   5.197089   4.907440   5.828100
    47  O    4.287838   5.208622   4.069576   3.314060   7.766509
    48  H    5.051354   6.141945   5.028639   4.189691   8.278248
    49  H    4.435740   5.046819   3.974906   3.469106   8.378350
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.504980   0.000000
    18  C    2.638772   1.385004   0.000000
    19  N    2.563931   1.404543   2.207685   0.000000
    20  C    3.702591   2.263059   2.213017   1.364699   0.000000
    21  N    3.769097   2.286171   1.411275   2.215366   1.348435
    22  Zn   5.639478   4.231064   3.021896   4.230462   3.110338
    23  H   10.752654   9.978335   8.808995  10.579684   9.900351
    24  H    9.446413   8.663287   7.426958   9.344818   8.680968
    25  H    9.205526   8.544075   7.469939   9.229362   8.702830
    26  H   10.178609   9.119937   7.886471   9.439521   8.515456
    27  H    9.947472   8.995762   7.914267   9.312220   8.521892
    28  H    8.388983   7.139173   5.837532   7.314616   6.238654
    29  H    7.372221   6.592648   5.701046   7.042715   6.536813
    30  H    5.121595   4.145585   3.312998   4.490475   4.009224
    31  H    8.726876   8.052964   6.793637   8.902015   8.345198
    32  H   10.004881   9.392921   8.193986  10.229827   9.690417
    33  H    8.364766   7.838873   6.728005   8.738820   8.335267
    34  H    9.912935   8.970123   7.672642   9.501231   8.677793
    35  H    9.614339   8.794655   7.628832   9.363130   8.679884
    36  H    7.685980   6.590942   5.211889   7.060492   6.168718
    37  H    7.891761   7.019251   6.035441   7.413648   6.787236
    38  H    6.140371   5.024802   4.156644   5.107580   4.372568
    39  H    2.197374   2.826994   3.006862   4.186575   4.911025
    40  H    2.197555   2.825487   3.039974   4.155971   4.890567
    41  H    2.173703   3.475602   4.133661   4.712273   5.737935
    42  H    1.099619   2.137448   3.343504   2.834700   4.065320
    43  H    1.099658   2.137432   3.311028   2.877337   4.087384
    44  H    3.065194   2.218183   1.077813   3.264023   3.237500
    45  H    2.851744   2.154761   3.190252   1.014937   2.119504
    46  H    4.676797   3.296810   3.263323   2.162829   1.078380
    47  O    7.147880   5.649406   4.715674   5.152601   3.798209
    48  H    7.612354   6.119013   5.258069   5.531568   4.186372
    49  H    7.730521   6.238343   5.340004   5.687642   4.342432
                   21         22         23         24         25
    21  N    0.000000
    22  Zn   2.039710   0.000000
    23  H    8.767407   7.476644   0.000000
    24  H    7.455156   6.155673   1.772980   0.000000
    25  H    7.597458   6.629885   1.767593   1.777362   0.000000
    26  H    7.467884   5.871939   2.499988   2.543552   3.103429
    27  H    7.593759   6.346729   2.504607   3.099789   2.554460
    28  H    5.173310   3.298495   4.852439   3.831407   4.684438
    29  H    5.676186   5.111287   4.168071   3.825131   2.783734
    30  H    3.229833   3.283409   6.302382   5.385978   4.928708
    31  H    7.026770   5.881867   6.562433   4.871851   6.301120
    32  H    8.422116   7.298544   7.989728   6.400583   7.916816
    33  H    7.106197   6.311625   8.243663   6.514424   7.795621
    34  H    7.476109   5.954606   7.646264   6.117968   7.739028
    35  H    7.561761   6.384000   9.120034   7.484373   8.992893
    36  H    4.900044   3.227806   5.924126   4.328725   5.573801
    37  H    5.884212   5.140004  10.028210   8.333058   9.550085
    38  H    3.690181   3.352702   9.932315   8.335308   9.196639
    39  H    4.385355   5.737760  10.052434   8.582017   8.561823
    40  H    4.394078   5.750794   9.251109   7.986641   7.621169
    41  H    5.495566   7.071085  10.943973   9.631787   9.320449
    42  H    4.327937   6.237098  11.052948   9.873967   9.445990
    43  H    4.316370   6.222055  11.720271  10.352191  10.207568
    44  H    2.185633   3.154799   8.161090   6.696370   6.814692
    45  H    3.189278   5.164456  11.494741  10.305840  10.118243
    46  H    2.169248   3.419252  10.352383   9.212243   9.258147
    47  O    3.388911   2.084583   8.434526   7.359056   7.866840
    48  H    3.921410   2.746281   8.367597   7.472959   7.844443
    49  H    4.020171   2.764134   9.099097   7.989619   8.638723
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.756921   0.000000
    28  H    2.816614   3.873023   0.000000
    29  H    3.856892   2.827986   4.220476   0.000000
    30  H    5.413184   4.949138   4.249568   2.560258   0.000000
    31  H    6.388655   7.522525   5.285999   7.235895   7.051727
    32  H    7.856024   9.120436   6.764678   8.998903   8.770104
    33  H    8.008812   9.068190   6.539568   8.414459   7.778428
    34  H    6.757327   8.234597   5.197054   8.420255   8.046594
    35  H    8.293979   9.658319   6.459607   9.451625   8.695408
    36  H    4.688448   5.837213   2.570874   5.556705   5.012492
    37  H    8.885242  10.015192   6.478470   9.262655   7.853230
    38  H    8.502192   9.327176   5.800782   8.176310   6.275340
    39  H    9.779680   9.754654   8.096981   7.351535   5.474677
    40  H    9.125787   8.803858   7.799149   6.178515   4.473821
    41  H   10.848690  10.569316   9.394030   7.941459   6.160278
    42  H   10.522546  10.115846   8.889461   7.434016   5.251033
    43  H   11.083955  10.939909   9.145168   8.419354   6.113026
    44  H    7.450374   7.545318   5.545707   5.376909   3.290758
    45  H   10.344332  10.145011   8.244897   7.832775   5.304934
    46  H    8.761660   8.792519   6.427272   7.012150   4.579458
    47  O    6.365153   6.921991   3.759119   6.229373   4.635977
    48  H    6.202600   6.621631   3.853962   6.065879   4.654757
    49  H    6.963273   7.674390   4.294964   7.147536   5.581392
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.772000   0.000000
    33  H    1.777612   1.772626   0.000000
    34  H    2.536176   2.498453   3.096304   0.000000
    35  H    3.097322   2.497638   2.550705   1.755873   0.000000
    36  H    3.039493   4.450591   4.032439   3.078392   4.058067
    37  H    4.505678   4.603276   3.632400   3.674353   2.547783
    38  H    5.795860   6.533474   5.314552   5.333989   4.820595
    39  H    7.176511   8.322723   6.639023   8.668954   8.250139
    40  H    7.660827   9.047111   7.510709   9.304433   9.198255
    41  H    8.746102   9.929958   8.275042  10.370065   9.996440
    42  H    9.598190  10.947919   9.342153  10.827707  10.619111
    43  H    9.218249  10.362279   8.663344  10.290714   9.817236
    44  H    5.896110   7.326902   5.857861   7.027378   7.009790
    45  H    9.895900  11.195408   9.675950  10.466542  10.274073
    46  H    9.004578  10.318526   9.046709   9.084158   9.135729
    47  O    7.376102   8.633057   7.866598   6.812279   7.340463
    48  H    8.049406   9.368265   8.670682   7.516478   8.176617
    49  H    7.594039   8.692782   7.983464   6.722125   7.158296
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.218620   0.000000
    38  H    4.249626   2.558045   0.000000
    39  H    6.850247   6.853021   5.764112   0.000000
    40  H    7.057355   8.001683   6.723375   1.783898   0.000000
    41  H    8.414296   8.609554   7.395964   1.766893   1.767995
    42  H    8.445895   8.925560   7.079399   3.094476   2.537830
    43  H    8.272506   7.923358   6.185436   2.535652   3.094465
    44  H    4.643604   5.680093   4.211657   2.649978   2.737026
    45  H    8.059190   8.230093   5.880208   4.765518   4.718775
    46  H    6.606360   7.196434   4.687537   5.974319   5.944361
    47  O    4.442901   6.037182   4.132165   7.601277   7.605304
    48  H    5.048051   6.988878   5.104735   8.217109   8.040286
    49  H    4.730502   5.780047   3.957260   8.132964   8.306215
                   41         42         43         44         45
    41  H    0.000000
    42  H    2.490954   0.000000
    43  H    2.491323   1.760583   0.000000
    44  H    3.998542   3.843329   3.779768   0.000000
    45  H    5.009326   2.862225   2.937287   4.221829   0.000000
    46  H    6.765010   4.940364   4.973890   4.250349   2.557083
    47  O    8.848654   7.627773   7.620804   5.110251   5.872410
    48  H    9.350933   7.974512   8.147553   5.694842   6.182470
    49  H    9.453420   8.271621   8.096936   5.735004   6.357403
                   46         47         48         49
    46  H    0.000000
    47  O    3.464905   0.000000
    48  H    3.729271   0.977599   0.000000
    49  H    3.916357   0.977354   1.611240   0.000000
 Stoichiometry    C15H26N6OZn(2+)
 Framework group  C1[X(C15H26N6OZn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.388401   -3.173875    1.835307
      2          6           0       -3.954408   -3.417400    0.363859
      3          6           0       -2.594667   -2.853552    0.063260
      4          6           0       -2.187288   -1.748438   -0.666038
      5          7           0       -1.409391   -3.385836    0.593970
      6          6           0       -0.349692   -2.624955    0.198658
      7          7           0       -0.787399   -1.608075   -0.572893
      8          6           0       -3.147789    3.694494    2.316034
      9          6           0       -3.040210    4.010960    0.799888
     10          6           0       -1.903113    3.284212    0.131512
     11          6           0       -1.713320    1.943913   -0.165520
     12          7           0       -0.723438    3.911323   -0.292926
     13          6           0        0.128022    2.982841   -0.816582
     14          7           0       -0.446637    1.762849   -0.755807
     15          6           0        4.079756   -0.177358    3.397335
     16          6           0        4.867708   -0.362118    2.082826
     17          6           0        3.982157   -0.353343    0.865991
     18          6           0        2.620178   -0.151203    0.716356
     19          7           0        4.453946   -0.571636   -0.438809
     20          6           0        3.413649   -0.502712   -1.319397
     21          7           0        2.272609   -0.246364   -0.648136
     22         30           0        0.336788   -0.051424   -1.260517
     23          1           0       -5.390851   -3.583056    1.998614
     24          1           0       -4.416848   -2.103248    2.068938
     25          1           0       -3.712951   -3.663169    2.548720
     26          1           0       -4.679226   -2.953674   -0.313831
     27          1           0       -3.971449   -4.494246    0.147105
     28          1           0       -2.798083   -1.077345   -1.248712
     29          1           0       -1.353198   -4.213324    1.178293
     30          1           0        0.675469   -2.821925    0.468758
     31          1           0       -3.321862    2.625501    2.487111
     32          1           0       -3.987380    4.246278    2.751974
     33          1           0       -2.236935    3.985414    2.852450
     34          1           0       -3.980460    3.738820    0.305608
     35          1           0       -2.920014    5.093033    0.658668
     36          1           0       -2.385262    1.121821    0.017244
     37          1           0       -0.536792    4.906315   -0.222576
     38          1           0        1.108120    3.210856   -1.204042
     39          1           0        3.551556    0.783845    3.418103
     40          1           0        3.351630   -0.984120    3.547023
     41          1           0        4.768604   -0.192179    4.247609
     42          1           0        5.425015   -1.309312    2.120171
     43          1           0        5.618833    0.435844    1.991642
     44          1           0        1.892221    0.062923    1.481802
     45          1           0        5.421256   -0.752315   -0.687332
     46          1           0        3.512535   -0.635865   -2.384947
     47          8           0        0.207294   -0.213065   -3.334785
     48          1           0        0.089356   -1.064055   -3.801268
     49          1           0        0.121402    0.539791   -3.952079
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1953731      0.1536377      0.1177598
 Standard basis: LANL2DZ (5D, 7F)
 There are   270 symmetry adapted cartesian basis functions of A   symmetry.
 There are   268 symmetry adapted basis functions of A   symmetry.
   268 basis functions,   693 primitive gaussians,   270 cartesian basis functions
    88 alpha electrons       88 beta electrons
       nuclear repulsion energy      2014.0482285909 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12809 LenP2D=   49807.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   268 RedAO= T EigKep=  1.62D-03  NBF=   268
 NBsUse=   268 1.00D-06 EigRej= -1.00D+00 NBFU=   268
 Initial guess from the checkpoint file:  "crystal_high_re_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000316   -0.000014   -0.000318 Ang=   0.05 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1056.09083708     A.U. after    8 cycles
            NFock=  8  Conv=0.45D-08     -V/T= 1.9603
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12809 LenP2D=   49807.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000005755    0.000006082   -0.000034109
      3        6           0.000046017   -0.000008420    0.000036080
      4        6          -0.000048701   -0.000015233   -0.000056521
      5        7          -0.000046829    0.000027543    0.000007466
      6        6          -0.000017494   -0.000006231    0.000032384
      7        7           0.000054123   -0.000002309   -0.000017976
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000016617    0.000028838   -0.000028917
     10        6          -0.000072461   -0.000085408    0.000063288
     11        6          -0.000032515    0.000036064   -0.000058733
     12        7           0.000091843    0.000010510    0.000013612
     13        6          -0.000009740    0.000035920    0.000085238
     14        7          -0.000007165   -0.000051786   -0.000111470
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000002921   -0.000010395    0.000018119
     17        6           0.000000993   -0.000027362   -0.000005085
     18        6           0.000003747    0.000002765    0.000003669
     19        7          -0.000018525    0.000022617    0.000006391
     20        6           0.000035208    0.000038296   -0.000002600
     21        7          -0.000033135   -0.000045405   -0.000030690
     22       30           0.000000044    0.000026887   -0.000008210
     23        1          -0.000001701    0.000000766    0.000002542
     24        1          -0.000005852   -0.000001106   -0.000001881
     25        1          -0.000003909   -0.000007254   -0.000004510
     26        1          -0.000000220   -0.000005526    0.000004460
     27        1          -0.000003718   -0.000003017    0.000003773
     28        1           0.000007566    0.000020309    0.000018313
     29        1           0.000013107   -0.000002108   -0.000003486
     30        1           0.000000459   -0.000013360   -0.000015020
     31        1           0.000000976   -0.000000992   -0.000004639
     32        1           0.000006412    0.000000419   -0.000000425
     33        1           0.000005318    0.000004383    0.000005526
     34        1           0.000006948   -0.000021616    0.000017800
     35        1          -0.000019757   -0.000003289   -0.000020382
     36        1           0.000005211    0.000002022    0.000029527
     37        1          -0.000001208   -0.000000088   -0.000007769
     38        1          -0.000018014   -0.000009503   -0.000032582
     39        1          -0.000000921    0.000006700    0.000005183
     40        1          -0.000001152    0.000002601   -0.000000661
     41        1          -0.000000918    0.000004858   -0.000000116
     42        1           0.000005660    0.000003882   -0.000010853
     43        1          -0.000005768    0.000011352    0.000003579
     44        1           0.000005381    0.000009669    0.000005773
     45        1           0.000000390   -0.000001905   -0.000001230
     46        1           0.000003775   -0.000018766    0.000003908
     47        8           0.000099555    0.000142534    0.000136050
     48        1          -0.000053703   -0.000027195    0.000006280
     49        1          -0.000019346   -0.000074087   -0.000057112
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000142534 RMS     0.000032277

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000120091 RMS     0.000016523
 Search for a local minimum.
 Step number  32 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   18   19   20   21   22
                                                     23   24   25   26   27
                                                     28   29   30   31   32
 DE= -8.10D-07 DEPred=-3.30D-07 R= 2.46D+00
 Trust test= 2.46D+00 RLast= 3.27D-02 DXMaxT set to 1.80D+00
 ITU=  0  1  0  0  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00003   0.00071   0.00194   0.00224   0.00231
     Eigenvalues ---    0.00233   0.00241   0.00382   0.00675   0.00876
     Eigenvalues ---    0.01295   0.01437   0.01466   0.01591   0.01842
     Eigenvalues ---    0.01852   0.01861   0.01941   0.01989   0.02008
     Eigenvalues ---    0.02041   0.02212   0.02256   0.02356   0.02785
     Eigenvalues ---    0.03032   0.03371   0.04021   0.04062   0.04107
     Eigenvalues ---    0.04191   0.04287   0.04706   0.05008   0.05308
     Eigenvalues ---    0.05314   0.05334   0.05347   0.05366   0.05374
     Eigenvalues ---    0.05547   0.05557   0.05571   0.06048   0.06459
     Eigenvalues ---    0.07229   0.09226   0.09413   0.09439   0.09450
     Eigenvalues ---    0.10035   0.11457   0.11537   0.12035   0.12829
     Eigenvalues ---    0.12894   0.12933   0.15383   0.15978   0.15987
     Eigenvalues ---    0.15991   0.15998   0.15999   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16002   0.16003   0.16007
     Eigenvalues ---    0.16010   0.16016   0.16024   0.16041   0.16121
     Eigenvalues ---    0.16340   0.16719   0.20040   0.20450   0.21642
     Eigenvalues ---    0.22437   0.22757   0.22800   0.23146   0.23492
     Eigenvalues ---    0.23813   0.24362   0.24733   0.24788   0.25468
     Eigenvalues ---    0.27266   0.27437   0.27910   0.30729   0.31835
     Eigenvalues ---    0.32109   0.32591   0.33720   0.33721   0.33769
     Eigenvalues ---    0.33788   0.33842   0.33949   0.34021   0.34045
     Eigenvalues ---    0.34093   0.34119   0.34158   0.34211   0.34240
     Eigenvalues ---    0.34285   0.34483   0.35744   0.36143   0.36196
     Eigenvalues ---    0.36330   0.36349   0.36469   0.39100   0.39420
     Eigenvalues ---    0.41229   0.42781   0.42954   0.43260   0.45320
     Eigenvalues ---    0.45418   0.45517   0.45560   0.45580   0.47164
     Eigenvalues ---    0.48472   0.49438   0.49865   0.52376   0.54254
     Eigenvalues ---    0.54377   0.55288   0.598281000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 Eigenvalue     1 is   3.11D-05 Eigenvector:
                          D54       D56       D52       D53       D55
   1                    0.35518   0.35353   0.35037   0.31691   0.31527
                          D51      D126      D124       D77       D14
   1                    0.31211  -0.15177  -0.15128  -0.13272   0.12651
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    32   31   30   29   28
 RFO step:  Lambda=-1.99058860D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    3.19129   -0.14700   -3.27374    0.66272    0.56674
 Iteration  1 RMS(Cart)=  0.03268005 RMS(Int)=  0.00040984
 Iteration  2 RMS(Cart)=  0.00069008 RMS(Int)=  0.00002607
 New curvilinear step failed, DQL= 1.90D-06 SP=-2.89D-01.
 ITry= 1 IFail=1 DXMaxC= 1.89D-01 DCOld= 1.00D+10 DXMaxT= 1.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03121800 RMS(Int)=  0.00037273
 Iteration  2 RMS(Cart)=  0.00062759 RMS(Int)=  0.00002391
 New curvilinear step failed, DQL= 1.56D-06 SP=-2.90D-01.
 ITry= 2 IFail=1 DXMaxC= 1.80D-01 DCOld= 1.00D+10 DXMaxT= 1.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02975619 RMS(Int)=  0.00033738
 Iteration  2 RMS(Cart)=  0.00056790 RMS(Int)=  0.00002185
 New curvilinear step failed, DQL= 1.28D-06 SP=-2.89D-01.
 ITry= 3 IFail=1 DXMaxC= 1.71D-01 DCOld= 1.00D+10 DXMaxT= 1.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02829476 RMS(Int)=  0.00030380
 Iteration  2 RMS(Cart)=  0.00051120 RMS(Int)=  0.00001989
 New curvilinear step failed, DQL= 1.03D-06 SP=-2.90D-01.
 ITry= 4 IFail=1 DXMaxC= 1.62D-01 DCOld= 1.00D+10 DXMaxT= 1.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02683389 RMS(Int)=  0.00027199
 Iteration  2 RMS(Cart)=  0.00045766 RMS(Int)=  0.00001803
 New curvilinear step failed, DQL= 8.27D-07 SP=-2.90D-01.
 ITry= 5 IFail=1 DXMaxC= 1.53D-01 DCOld= 1.00D+10 DXMaxT= 1.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02537371 RMS(Int)=  0.00024197
 Iteration  2 RMS(Cart)=  0.00040713 RMS(Int)=  0.00001627
 New curvilinear step failed, DQL= 6.53D-07 SP=-2.90D-01.
 ITry= 6 IFail=1 DXMaxC= 1.44D-01 DCOld= 1.00D+10 DXMaxT= 1.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02391442 RMS(Int)=  0.00021372
 Iteration  2 RMS(Cart)=  0.00035971 RMS(Int)=  0.00001462
 New curvilinear step failed, DQL= 5.08D-07 SP=-2.89D-01.
 ITry= 7 IFail=1 DXMaxC= 1.36D-01 DCOld= 1.00D+10 DXMaxT= 1.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02245621 RMS(Int)=  0.00018724
 Iteration  2 RMS(Cart)=  0.00031517 RMS(Int)=  0.00001307
 New curvilinear step failed, DQL= 3.89D-07 SP=-2.88D-01.
 ITry= 8 IFail=1 DXMaxC= 1.27D-01 DCOld= 1.00D+10 DXMaxT= 1.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02099941 RMS(Int)=  0.00016254
 Iteration  2 RMS(Cart)=  0.00027362 RMS(Int)=  0.00001162
 New curvilinear step failed, DQL= 2.92D-07 SP=-2.87D-01.
 ITry= 9 IFail=1 DXMaxC= 1.18D-01 DCOld= 1.00D+10 DXMaxT= 1.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01954438 RMS(Int)=  0.00013963
 Iteration  2 RMS(Cart)=  0.00023506 RMS(Int)=  0.00001028
 New curvilinear step failed, DQL= 2.15D-07 SP=-2.85D-01.
 ITry=10 IFail=1 DXMaxC= 1.09D-01 DCOld= 1.00D+10 DXMaxT= 1.80D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00654273 RMS(Int)=  0.00945211 XScale=  4.99958418
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00654353 RMS(Int)=  0.00708910 XScale=  2.49960763
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00654697 RMS(Int)=  0.00472725 XScale=  1.66630384
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00655629 RMS(Int)=  0.00236877 XScale=  1.24966197
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00658521 RMS(Int)=  0.00014959 XScale=  0.99964600
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00024713 RMS(Int)=  0.00002486 XScale=  0.99968203
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00000258 RMS(Int)=  0.00002474 XScale=  0.99974528
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00000386 RMS(Int)=  0.00000492 XScale=  5.06414772
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39531  -0.00002   0.00000   0.00000   0.00003  -6.39528
    Y1       -5.00424   0.00000   0.00000   0.00000  -0.00001  -5.00426
    Z1        5.81252  -0.00001   0.00000   0.00000   0.00000   5.81252
    X8       -3.86639   0.00000   0.00000   0.00000  -0.00003  -3.86642
    Y8        7.95286  -0.00002   0.00000   0.00000   0.00004   7.95290
    Z8        5.10348  -0.00001   0.00000   0.00000   0.00000   5.10348
   X15        9.87690   0.00000   0.00000   0.00000   0.00001   9.87691
   Y15        0.52829   0.00002   0.00000   0.00000  -0.00003   0.52826
   Z15        4.60239   0.00001   0.00000   0.00000   0.00000   4.60239
    R1        2.93536   0.00001   0.00010   0.00008   0.00018   2.93554
    R2        2.06923   0.00000   0.00000   0.00000   0.00000   2.06923
    R3        2.07150   0.00000   0.00004   0.00003   0.00007   2.07157
    R4        2.07405   0.00000  -0.00004  -0.00003  -0.00007   2.07398
    R5        2.83911   0.00000  -0.00002  -0.00001  -0.00003   2.83908
    R6        2.06980   0.00000   0.00003   0.00002   0.00005   2.06986
    R7        2.07601   0.00000  -0.00009  -0.00007  -0.00016   2.07585
    R8        2.61787   0.00002   0.00006   0.00005   0.00009   2.61796
    R9        2.65226  -0.00003  -0.00018  -0.00019  -0.00036   2.65190
   R10        2.66449   0.00003  -0.00022  -0.00012  -0.00034   2.66415
   R11        2.03788   0.00000  -0.00002  -0.00001  -0.00003   2.03785
   R12        2.57598   0.00000   0.00016   0.00014   0.00032   2.57630
   R13        1.91724   0.00000   0.00001   0.00001   0.00002   1.91726
   R14        2.55003   0.00001  -0.00011  -0.00009  -0.00020   2.54982
   R15        2.03767   0.00000  -0.00003  -0.00002  -0.00004   2.03763
   R16        3.85420   0.00000  -0.00044  -0.00030  -0.00075   3.85345
   R17        2.93390   0.00001   0.00046   0.00036   0.00083   2.93473
   R18        2.07209   0.00000  -0.00005  -0.00003  -0.00008   2.07201
   R19        2.06959   0.00000   0.00002   0.00000   0.00002   2.06961
   R20        2.07184   0.00001   0.00006   0.00005   0.00011   2.07196
   R21        2.84583  -0.00001  -0.00032  -0.00028  -0.00065   2.84518
   R22        2.07220   0.00000  -0.00027  -0.00022  -0.00049   2.07171
   R23        2.07463   0.00000   0.00001   0.00001   0.00003   2.07466
   R24        2.61892  -0.00002  -0.00002  -0.00006  -0.00012   2.61880
   R25        2.64902   0.00005  -0.00024  -0.00013  -0.00036   2.64866
   R26        2.66291   0.00003   0.00006   0.00010   0.00013   2.66303
   R27        2.03595   0.00001  -0.00006  -0.00005  -0.00011   2.03584
   R28        2.57813  -0.00003   0.00025   0.00017   0.00043   2.57856
   R29        1.91767   0.00000   0.00000   0.00000   0.00001   1.91768
   R30        2.55099   0.00000  -0.00013  -0.00012  -0.00025   2.55075
   R31        2.03767   0.00000  -0.00001  -0.00001  -0.00002   2.03765
   R32        3.85433  -0.00004   0.00111   0.00071   0.00177   3.85610
   R33        2.91713  -0.00001   0.00009   0.00005   0.00015   2.91728
   R34        2.07297   0.00001  -0.00004  -0.00002  -0.00006   2.07291
   R35        2.07305   0.00000   0.00003   0.00002   0.00004   2.07310
   R36        2.06810   0.00000  -0.00001  -0.00001  -0.00002   2.06808
   R37        2.84400   0.00000   0.00000   0.00001  -0.00001   2.84399
   R38        2.07798   0.00000   0.00003   0.00002   0.00005   2.07803
   R39        2.07805   0.00000  -0.00003  -0.00002  -0.00006   2.07799
   R40        2.61728  -0.00001   0.00005   0.00006   0.00008   2.61736
   R41        2.65420  -0.00001  -0.00004  -0.00006  -0.00009   2.65411
   R42        2.66692   0.00001  -0.00007  -0.00003  -0.00013   2.66680
   R43        2.03677   0.00000  -0.00002  -0.00001  -0.00003   2.03674
   R44        2.57891  -0.00001   0.00013   0.00008   0.00023   2.57914
   R45        1.91795   0.00000   0.00000   0.00000   0.00000   1.91796
   R46        2.54817   0.00002  -0.00009  -0.00006  -0.00015   2.54802
   R47        2.03784   0.00000   0.00000  -0.00001  -0.00001   2.03783
   R48        3.85449   0.00000   0.00018   0.00012   0.00027   3.85476
   R49        3.93929  -0.00009   0.00198   0.00131   0.00329   3.94258
   R50        1.84739   0.00003  -0.00019  -0.00012  -0.00031   1.84708
   R51        1.84693  -0.00001  -0.00001  -0.00001  -0.00001   1.84692
    A1        1.91610   0.00000   0.00003   0.00002   0.00005   1.91614
    A2        1.94149   0.00000  -0.00010  -0.00006  -0.00016   1.94134
    A3        1.95402  -0.00001  -0.00015  -0.00011  -0.00025   1.95376
    A4        1.88539   0.00000   0.00003   0.00001   0.00004   1.88542
    A5        1.87536   0.00000   0.00030   0.00019   0.00050   1.87585
    A6        1.88898   0.00001  -0.00009  -0.00004  -0.00014   1.88885
    A7        1.96445  -0.00001  -0.00058  -0.00044  -0.00102   1.96343
    A8        1.91224   0.00001  -0.00003  -0.00003  -0.00007   1.91217
    A9        1.91372  -0.00001   0.00016   0.00010   0.00026   1.91399
   A10        1.89255   0.00001   0.00002  -0.00001   0.00001   1.89256
   A11        1.92031   0.00001   0.00034   0.00031   0.00065   1.92096
   A12        1.85736   0.00000   0.00013   0.00010   0.00022   1.85759
   A13        2.30618   0.00000  -0.00073  -0.00065  -0.00142   2.30476
   A14        2.14877  -0.00001   0.00055   0.00051   0.00110   2.14987
   A15        1.82685   0.00001   0.00004   0.00004   0.00007   1.82692
   A16        1.91410  -0.00001  -0.00003  -0.00002  -0.00003   1.91407
   A17        2.23232   0.00001  -0.00028  -0.00020  -0.00049   2.23183
   A18        2.13658   0.00000   0.00027   0.00019   0.00045   2.13702
   A19        1.91257   0.00001  -0.00005  -0.00003  -0.00008   1.91250
   A20        2.18203   0.00001   0.00003   0.00007   0.00009   2.18212
   A21        2.18857  -0.00002   0.00002  -0.00004  -0.00002   2.18855
   A22        1.91164   0.00000  -0.00004  -0.00003  -0.00008   1.91156
   A23        2.17061   0.00000  -0.00014  -0.00013  -0.00027   2.17034
   A24        2.20094   0.00000   0.00019   0.00015   0.00035   2.20129
   A25        1.85959  -0.00001   0.00008   0.00004   0.00012   1.85971
   A26        2.21549  -0.00004  -0.00082  -0.00112  -0.00202   2.21347
   A27        2.20077   0.00005   0.00033   0.00070   0.00108   2.20185
   A28        1.94130  -0.00001  -0.00027  -0.00021  -0.00048   1.94082
   A29        1.91680   0.00000  -0.00007  -0.00005  -0.00012   1.91668
   A30        1.94565   0.00000   0.00023   0.00018   0.00040   1.94605
   A31        1.88324   0.00000   0.00051   0.00042   0.00093   1.88417
   A32        1.89046   0.00000  -0.00014  -0.00012  -0.00026   1.89020
   A33        1.88437   0.00000  -0.00024  -0.00021  -0.00045   1.88392
   A34        1.96857   0.00001  -0.00041  -0.00031  -0.00082   1.96775
   A35        1.90729   0.00000   0.00015   0.00010   0.00027   1.90756
   A36        1.91146   0.00000   0.00014   0.00014   0.00032   1.91178
   A37        1.90458  -0.00001  -0.00060  -0.00054  -0.00111   1.90347
   A38        1.91335   0.00000   0.00058   0.00048   0.00109   1.91443
   A39        1.85512   0.00000   0.00018   0.00015   0.00031   1.85543
   A40        2.29862   0.00005  -0.00080  -0.00056  -0.00143   2.29719
   A41        2.15785  -0.00004   0.00051   0.00035   0.00089   2.15875
   A42        1.82607  -0.00001   0.00016   0.00011   0.00028   1.82635
   A43        1.91468   0.00001  -0.00006  -0.00002  -0.00008   1.91460
   A44        2.23468  -0.00002  -0.00014  -0.00016  -0.00030   2.23438
   A45        2.13370   0.00001   0.00022   0.00020   0.00041   2.13411
   A46        1.91449   0.00000  -0.00013  -0.00012  -0.00026   1.91424
   A47        2.18026   0.00001   0.00022   0.00020   0.00043   2.18069
   A48        2.18843   0.00000  -0.00010  -0.00009  -0.00017   2.18825
   A49        1.90932   0.00002   0.00006   0.00008   0.00012   1.90944
   A50        2.16673   0.00000  -0.00024  -0.00018  -0.00041   2.16632
   A51        2.20708  -0.00002   0.00018   0.00010   0.00028   2.20737
   A52        1.86021  -0.00001  -0.00002  -0.00006  -0.00006   1.86015
   A53        2.16907   0.00000  -0.00005  -0.00032  -0.00046   2.16861
   A54        2.25137   0.00001   0.00013   0.00040   0.00060   2.25197
   A55        1.94634   0.00000  -0.00006  -0.00003  -0.00009   1.94625
   A56        1.94654   0.00000  -0.00002  -0.00001  -0.00003   1.94651
   A57        1.91632   0.00000  -0.00004  -0.00003  -0.00007   1.91625
   A58        1.89887   0.00000   0.00004   0.00003   0.00007   1.89894
   A59        1.87574  -0.00001   0.00024   0.00015   0.00039   1.87612
   A60        1.87738   0.00000  -0.00016  -0.00010  -0.00025   1.87713
   A61        1.96867   0.00000  -0.00001   0.00005   0.00000   1.96867
   A62        1.91015   0.00000  -0.00027  -0.00019  -0.00043   1.90972
   A63        1.90966   0.00000   0.00019   0.00010   0.00029   1.90995
   A64        1.90784   0.00000  -0.00006  -0.00005  -0.00010   1.90775
   A65        1.90778   0.00000   0.00018   0.00011   0.00030   1.90808
   A66        1.85635   0.00000  -0.00003  -0.00003  -0.00006   1.85629
   A67        2.30075   0.00000  -0.00017  -0.00009  -0.00032   2.30043
   A68        2.15624   0.00000   0.00016   0.00009   0.00030   2.15654
   A69        1.82620   0.00000   0.00001   0.00001   0.00002   1.82621
   A70        1.91432   0.00000  -0.00001  -0.00002  -0.00001   1.91430
   A71        2.23501  -0.00001   0.00010   0.00005   0.00014   2.23515
   A72        2.13377   0.00001  -0.00008  -0.00004  -0.00013   2.13364
   A73        1.91297   0.00001  -0.00004  -0.00001  -0.00006   1.91291
   A74        2.18375   0.00000   0.00007   0.00005   0.00013   2.18388
   A75        2.18647  -0.00001  -0.00004  -0.00004  -0.00007   2.18640
   A76        1.91074   0.00000  -0.00001   0.00000  -0.00003   1.91071
   A77        2.16693  -0.00001  -0.00007  -0.00007  -0.00014   2.16679
   A78        2.20552   0.00001   0.00008   0.00007   0.00016   2.20568
   A79        1.86056  -0.00001   0.00005   0.00003   0.00008   1.86064
   A80        2.11480  -0.00002  -0.00023  -0.00010  -0.00043   2.11438
   A81        2.30744   0.00003   0.00016   0.00006   0.00030   2.30775
   A82        1.96466  -0.00001  -0.00007  -0.00029  -0.00041   1.96425
   A83        1.92725   0.00001   0.00065   0.00086   0.00157   1.92882
   A84        1.81528  -0.00002   0.00407   0.00235   0.00639   1.82167
   A85        1.95547   0.00002  -0.00162  -0.00098  -0.00268   1.95279
   A86        1.86642   0.00000  -0.00385  -0.00244  -0.00621   1.86021
   A87        1.92868   0.00000   0.00113   0.00066   0.00178   1.93045
   A88        2.15293  -0.00007   0.00522   0.00339   0.00859   2.16152
   A89        2.18242   0.00012  -0.00536  -0.00335  -0.00873   2.17369
   A90        1.93752  -0.00006   0.00088   0.00052   0.00138   1.93890
    D1        3.12099   0.00000   0.00125   0.00070   0.00195   3.12294
    D2        1.01385   0.00000   0.00163   0.00103   0.00265   1.01651
    D3       -1.01857   0.00000   0.00140   0.00087   0.00227  -1.01630
    D4        1.03511   0.00000   0.00126   0.00071   0.00197   1.03708
    D5       -1.07203   0.00000   0.00164   0.00104   0.00268  -1.06935
    D6       -3.10445   0.00000   0.00141   0.00088   0.00229  -3.10215
    D7       -1.08088   0.00000   0.00155   0.00088   0.00244  -1.07845
    D8        3.09516  -0.00001   0.00193   0.00121   0.00314   3.09831
    D9        1.06274   0.00000   0.00171   0.00105   0.00276   1.06550
   D10       -1.86482  -0.00001   0.01414   0.00981   0.02397  -1.84085
   D11        1.21100  -0.00001   0.01098   0.00744   0.01844   1.22944
   D12        0.25358  -0.00001   0.01374   0.00948   0.02323   0.27681
   D13       -2.95379   0.00000   0.01058   0.00712   0.01771  -2.93608
   D14        2.27844   0.00000   0.01410   0.00976   0.02387   2.30230
   D15       -0.92893   0.00000   0.01093   0.00740   0.01834  -0.91059
   D16        3.07813   0.00000  -0.00279  -0.00215  -0.00494   3.07319
   D17       -0.08397   0.00001  -0.00523  -0.00376  -0.00899  -0.09296
   D18       -0.00652   0.00000  -0.00007  -0.00012  -0.00020  -0.00672
   D19        3.11456   0.00001  -0.00251  -0.00173  -0.00425   3.11032
   D20       -3.08764   0.00000   0.00257   0.00197   0.00455  -3.08310
   D21        0.05889   0.00000   0.00319   0.00249   0.00569   0.06458
   D22        0.00354   0.00000   0.00011   0.00013   0.00024   0.00379
   D23       -3.13311   0.00000   0.00074   0.00065   0.00138  -3.13173
   D24        0.00720   0.00000   0.00001   0.00008   0.00009   0.00729
   D25       -3.01013   0.00000   0.00348   0.00319   0.00667  -3.00346
   D26       -3.11523  -0.00001   0.00230   0.00159   0.00389  -3.11134
   D27        0.15063  -0.00001   0.00577   0.00470   0.01046   0.16110
   D28        0.00086   0.00000  -0.00012  -0.00008  -0.00020   0.00066
   D29       -3.13824   0.00001  -0.00061  -0.00041  -0.00102  -3.13927
   D30        3.13749   0.00000  -0.00074  -0.00061  -0.00134   3.13615
   D31       -0.00161   0.00000  -0.00124  -0.00093  -0.00217  -0.00378
   D32       -0.00485   0.00000   0.00007   0.00001   0.00007  -0.00478
   D33        3.01383  -0.00001  -0.00347  -0.00324  -0.00674   3.00709
   D34        3.13420  -0.00001   0.00057   0.00033   0.00091   3.13511
   D35       -0.13031  -0.00001  -0.00297  -0.00291  -0.00589  -0.13620
   D36        0.81342  -0.00002   0.00139   0.00019   0.00163   0.81505
   D37        3.01327   0.00001  -0.00030  -0.00066  -0.00100   3.01227
   D38       -1.20059   0.00000   0.00361   0.00186   0.00547  -1.19511
   D39       -2.18059  -0.00002   0.00555   0.00397   0.00958  -2.17102
   D40        0.01926   0.00001   0.00386   0.00312   0.00695   0.02620
   D41        2.08858   0.00000   0.00778   0.00563   0.01342   2.10200
   D42       -1.05799   0.00000   0.00039   0.00047   0.00086  -1.05714
   D43        1.06370   0.00000  -0.00055  -0.00035  -0.00091   1.06279
   D44        3.08930   0.00000  -0.00017  -0.00004  -0.00020   3.08910
   D45       -3.14153   0.00000  -0.00003   0.00011   0.00008  -3.14145
   D46       -1.01984   0.00000  -0.00097  -0.00071  -0.00168  -1.02152
   D47        1.00576   0.00000  -0.00059  -0.00039  -0.00098   1.00479
   D48        1.05394   0.00000   0.00017   0.00030   0.00047   1.05441
   D49       -3.10755   0.00000  -0.00076  -0.00052  -0.00129  -3.10884
   D50       -1.08195   0.00000  -0.00039  -0.00021  -0.00059  -1.08254
   D51        1.22078   0.00003   0.03480   0.02884   0.06365   1.28443
   D52       -1.87595   0.00003   0.03944   0.03244   0.07190  -1.80405
   D53       -0.90245   0.00003   0.03531   0.02930   0.06463  -0.83782
   D54        2.28400   0.00003   0.03995   0.03290   0.07289   2.35689
   D55       -2.92757   0.00003   0.03512   0.02916   0.06428  -2.86330
   D56        0.25887   0.00003   0.03975   0.03276   0.07253   0.33141
   D57       -3.10227   0.00000   0.00393   0.00302   0.00699  -3.09528
   D58        0.02283  -0.00001   0.00543   0.00395   0.00938   0.03221
   D59        0.00073   0.00000  -0.00005  -0.00007  -0.00008   0.00065
   D60        3.12583  -0.00001   0.00145   0.00086   0.00230   3.12813
   D61        3.10565   0.00000  -0.00352  -0.00269  -0.00626   3.09938
   D62       -0.03969   0.00000  -0.00373  -0.00302  -0.00678  -0.04646
   D63       -0.00134   0.00000   0.00008   0.00010   0.00016  -0.00118
   D64        3.13651  -0.00001  -0.00013  -0.00023  -0.00036   3.13616
   D65        0.00013   0.00000   0.00000   0.00002  -0.00002   0.00011
   D66        3.07134  -0.00001   0.00076   0.00040   0.00110   3.07244
   D67       -3.12610   0.00001  -0.00140  -0.00085  -0.00224  -3.12834
   D68       -0.05489   0.00000  -0.00063  -0.00047  -0.00112  -0.05601
   D69        0.00149   0.00000  -0.00009  -0.00009  -0.00018   0.00131
   D70       -3.13016  -0.00001   0.00042   0.00008   0.00052  -3.12964
   D71       -3.13634   0.00001   0.00013   0.00023   0.00034  -3.13601
   D72        0.01519  -0.00001   0.00063   0.00041   0.00104   0.01623
   D73       -0.00098   0.00000   0.00006   0.00005   0.00012  -0.00086
   D74       -3.06773   0.00001  -0.00075  -0.00031  -0.00101  -3.06874
   D75        3.13038   0.00001  -0.00047  -0.00013  -0.00060   3.12977
   D76        0.06363   0.00003  -0.00127  -0.00049  -0.00174   0.06189
   D77       -0.14737   0.00003  -0.01459  -0.00971  -0.02426  -0.17163
   D78       -2.33191   0.00001  -0.01412  -0.00985  -0.02392  -2.35583
   D79        1.83557   0.00000  -0.01200  -0.00847  -0.02045   1.81512
   D80        2.90739   0.00002  -0.01365  -0.00927  -0.02292   2.88447
   D81        0.72285   0.00000  -0.01318  -0.00941  -0.02258   0.70027
   D82       -1.39286  -0.00001  -0.01106  -0.00803  -0.01911  -1.41197
   D83       -1.06539   0.00000   0.00043   0.00025   0.00068  -1.06470
   D84        3.08984   0.00000   0.00070   0.00042   0.00112   3.09095
   D85        1.06215   0.00000   0.00079   0.00049   0.00127   1.06342
   D86        1.06150   0.00000   0.00042   0.00026   0.00069   1.06218
   D87       -1.06647   0.00000   0.00070   0.00042   0.00112  -1.06535
   D88       -3.09416   0.00000   0.00078   0.00050   0.00128  -3.09288
   D89        3.14074   0.00000   0.00019   0.00011   0.00030   3.14104
   D90        1.01278   0.00000   0.00046   0.00027   0.00074   1.01351
   D91       -1.01491   0.00000   0.00055   0.00035   0.00089  -1.01402
   D92        0.05914   0.00001  -0.00947  -0.00590  -0.01539   0.04375
   D93       -3.08275   0.00001  -0.00851  -0.00529  -0.01382  -3.09658
   D94        2.18840   0.00001  -0.00986  -0.00614  -0.01601   2.17239
   D95       -0.95349   0.00001  -0.00890  -0.00553  -0.01444  -0.96793
   D96       -2.06946   0.00001  -0.00983  -0.00614  -0.01597  -2.08543
   D97        1.07184   0.00001  -0.00887  -0.00553  -0.01441   1.05743
   D98       -3.14053   0.00001   0.00068   0.00048   0.00113  -3.13940
   D99        0.01557   0.00000   0.00044   0.00030   0.00074   0.01631
   D100       0.00132   0.00001  -0.00015  -0.00006  -0.00022   0.00110
   D101      -3.12576   0.00001  -0.00038  -0.00023  -0.00061  -3.12637
   D102       3.14051  -0.00001  -0.00059  -0.00036  -0.00093   3.13958
   D103      -0.00173   0.00000  -0.00095  -0.00057  -0.00151  -0.00324
   D104      -0.00131  -0.00001   0.00015   0.00011   0.00027  -0.00104
   D105       3.13963   0.00000  -0.00021  -0.00010  -0.00030   3.13932
   D106      -0.00087   0.00000   0.00009  -0.00002   0.00009  -0.00078
   D107       3.11451   0.00000  -0.00089  -0.00044  -0.00130   3.11322
   D108       3.12722   0.00000   0.00031   0.00015   0.00045   3.12767
   D109      -0.04059   0.00000  -0.00067  -0.00028  -0.00093  -0.04152
   D110       0.00083   0.00001  -0.00010  -0.00013  -0.00023   0.00060
   D111      -3.14108   0.00001  -0.00059  -0.00025  -0.00085   3.14126
   D112      -3.14011   0.00000   0.00026   0.00008   0.00035  -3.13977
   D113       0.00117   0.00000  -0.00023  -0.00004  -0.00027   0.00090
   D114       0.00002   0.00000   0.00000   0.00009   0.00009   0.00010
   D115      -3.11130  -0.00001   0.00114   0.00058   0.00171  -3.10959
   D116      -3.14126  -0.00001   0.00051   0.00021   0.00073  -3.14053
   D117       0.03062  -0.00001   0.00165   0.00071   0.00234   0.03296
   D118      -1.16115   0.00000   0.00153   0.00161   0.00314  -1.15802
   D119       1.04385   0.00001   0.00071   0.00114   0.00178   1.04563
   D120       3.12327   0.00002  -0.00444  -0.00214  -0.00661   3.11666
   D121       1.94652   0.00000   0.00026   0.00106   0.00133   1.94786
   D122      -2.13166   0.00002  -0.00056   0.00059  -0.00002  -2.13168
   D123      -0.05223   0.00003  -0.00572  -0.00269  -0.00841  -0.06064
   D124      -0.52060   0.00002  -0.01638  -0.00974  -0.02618  -0.54677
   D125       2.45313  -0.00001  -0.01039  -0.00523  -0.01567   2.43745
   D126      -2.60284   0.00004  -0.01653  -0.00944  -0.02597  -2.62881
   D127       0.37088   0.00002  -0.01054  -0.00494  -0.01547   0.35541
   D128       1.54775   0.00002  -0.01278  -0.00709  -0.01983   1.52792
   D129      -1.76171  -0.00001  -0.00679  -0.00258  -0.00933  -1.77104
         Item               Value     Threshold  Converged?
 Maximum Force            0.000120     0.000450     YES
 RMS     Force            0.000017     0.000300     YES
 Maximum Displacement     0.188800     0.001800     NO 
 RMS     Displacement     0.032794     0.001200     NO 
 Predicted change in Energy=-2.496293D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384237   -2.648138    3.075852
      2          6           0       -3.284267   -3.052093    1.579208
      3          6           0       -2.027517   -2.546013    0.929905
      4          6           0       -1.796083   -1.514002    0.035127
      5          7           0       -0.752866   -3.053931    1.224198
      6          6           0        0.189818   -2.348765    0.536648
      7          7           0       -0.411559   -1.392507   -0.201289
      8          6           0       -2.046020    4.208494    2.700645
      9          6           0       -2.322353    4.347768    1.178794
     10          6           0       -1.356968    3.556317    0.337077
     11          6           0       -1.240810    2.195246    0.103703
     12          7           0       -0.287502    4.128728   -0.365138
     13          6           0        0.431402    3.149076   -0.985912
     14          7           0       -0.125122    1.948223   -0.720987
     15          6           0        5.226633    0.279546    2.435482
     16          6           0        5.695540   -0.036595    0.999040
     17          6           0        4.557891   -0.105859    0.016232
     18          6           0        3.196880    0.104990    0.163005
     19          7           0        4.722457   -0.430216   -1.340351
     20          6           0        3.509500   -0.412495   -1.965774
     21          7           0        2.549625   -0.088411   -1.076014
     22         30           0        0.524520    0.086752   -1.247095
     23          1           0       -4.322440   -3.022094    3.498857
     24          1           0       -3.369001   -1.558486    3.194789
     25          1           0       -2.563520   -3.069760    3.670136
     26          1           0       -4.143320   -2.648727    1.032349
     27          1           0       -3.342402   -4.145137    1.486685
     28          1           0       -2.523697   -0.885569   -0.453300
     29          1           0       -0.565681   -3.830966    1.849124
     30          1           0        1.249637   -2.541119    0.586033
     31          1           0       -2.134473    3.165116    3.025859
     32          1           0       -2.773239    4.801092    3.265819
     33          1           0       -1.043022    4.566522    2.961367
     34          1           0       -3.343544    4.011871    0.963807
     35          1           0       -2.279713    5.407013    0.893338
     36          1           0       -1.866405    1.402047    0.477981
     37          1           0       -0.084500    5.122153   -0.406346
     38          1           0        1.311393    3.330191   -1.582153
     39          1           0        4.723667    1.252884    2.489365
     40          1           0        4.545534   -0.491907    2.815547
     41          1           0        6.089821    0.317660    3.107138
     42          1           0        6.239082   -0.992499    0.993942
     43          1           0        6.413208    0.729485    0.671541
     44          1           0        2.660487    0.387447    1.054153
     45          1           0        5.608766   -0.643805   -1.786374
     46          1           0        3.365022   -0.627256   -3.012625
     47          8           0       -0.074486   -0.216720   -3.222404
     48          1           0       -0.278656   -1.094588   -3.600608
     49          1           0       -0.307340    0.498080   -3.846941
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553421   0.000000
     3  C    2.540907   1.502375   0.000000
     4  C    3.613102   2.639053   1.385365   0.000000
     5  N    3.243054   2.556174   1.403327   2.207617   0.000000
     6  C    4.394433   3.694708   2.260560   2.211821   1.363318
     7  N    4.599247   3.765215   2.285059   1.409808   2.215589
     8  C    6.996071   7.450303   6.982781   6.317786   7.522962
     9  C    7.325922   7.472855   6.904570   5.995438   7.566406
    10  C    7.078557   6.994888   6.167618   5.098248   6.696813
    11  C    6.073410   5.821288   4.876582   3.751206   5.389569
    12  N    8.207075   8.020304   7.018330   5.854607   7.371102
    13  C    8.041437   7.670759   6.492355   5.267685   6.690619
    14  N    6.794435   6.346200   5.151961   3.918012   5.403642
    15  C    9.117482   9.179785   7.929265   7.635251   6.952243
    16  C    9.673451   9.490351   8.120811   7.696510   7.122988
    17  C    8.882671   8.521891   7.082143   6.508164   6.193097
    18  C    7.705549   7.346977   5.908492   5.250444   5.167727
    19  N    9.494236   8.916597   7.429187   6.749659   6.590900
    20  C    8.828346   8.104914   6.602682   5.776342   5.943136
    21  N    7.681204   7.061721   5.568998   4.706603   4.999173
    22  Zn   6.437847   5.687460   4.264232   3.097048   4.195581
    23  H    1.094989   2.182603   3.477475   4.544694   4.232841
    24  H    1.096229   2.201850   2.811492   3.529803   3.600520
    25  H    1.097504   2.211735   2.840859   4.027733   3.043244
    26  H    2.179934   1.095322   2.120770   2.791339   3.419967
    27  H    2.183623   1.098492   2.143857   3.379497   2.822291
    28  H    4.037584   3.066493   2.217323   1.078383   3.263684
    29  H    3.293660   2.840811   2.152448   3.189481   1.014570
    30  H    5.261505   4.669452   3.295150   3.261116   2.163389
    31  H    5.946287   6.486025   6.084526   5.563553   6.620526
    32  H    7.476659   8.048498   7.745485   7.160489   8.363701
    33  H    7.585889   8.060821   7.462186   6.789900   7.821333
    34  H    6.986995   7.090967   6.688715   5.813119   7.530270
    35  H    8.418360   8.546111   7.957107   6.990770   8.603970
    36  H    5.045468   4.802333   3.977106   2.950323   4.653231
    37  H    9.131888   8.999957   8.022571   6.867529   8.363835
    38  H    8.915512   8.476310   7.210307   5.978143   7.272811
    39  H    9.016654   9.137189   7.902027   7.495738   7.081082
    40  H    8.221821   8.329998   7.140028   6.999393   6.096671
    41  H    9.927473  10.077864   8.878748   8.659083   7.857192
    42  H    9.984175   9.761078   8.411550   8.108956   7.293138
    43  H   10.638560  10.448216   9.057675   8.534091   8.122332
    44  H    7.059797   6.888122   5.531547   4.951256   4.850049
    45  H   10.417902   9.808824   8.325226   7.675082   7.439262
    46  H    9.311606   8.436694   6.950155   6.059053   6.387208
    47  O    7.518927   6.434089   5.146027   3.906193   5.318104
    48  H    7.525508   6.300478   5.068599   3.961952   5.229021
    49  H    8.203112   7.135048   5.919778   4.619013   6.207393
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349309   0.000000
     8  C    7.258065   6.516433   0.000000
     9  C    7.181010   6.205362   1.552993   0.000000
    10  C    6.107567   5.067001   2.546877   1.505606   0.000000
    11  C    4.783532   3.694949   3.383141   2.637974   1.385811
    12  N    6.557360   5.525059   3.535219   2.563654   1.401612
    13  C    5.709887   4.685317   4.566256   3.702159   2.261507
    14  N    4.488311   3.393024   4.528382   3.767600   2.285369
    15  C    5.990250   6.444962   8.270334   8.667000   7.647505
    16  C    5.989400   6.369925   8.991551   9.140106   7.942611
    17  C    4.937765   5.137919   8.332548   8.277928   6.964196
    18  C    3.899096   3.923779   7.125051   7.035262   5.716597
    19  N    5.267711   5.346175   9.146560   8.877193   7.460939
    20  C    4.586016   4.410049   8.601907   8.158364   6.688579
    21  N    3.643977   3.351779   7.338017   6.964195   5.526512
    22  Zn   3.037353   2.039158   6.259479   5.669733   4.252937
    23  H    5.439533   5.625088   7.622377   7.981097   7.878221
    24  H    4.511701   4.506368   5.937383   6.327997   6.194837
    25  H    4.233138   4.736248   7.360755   7.828453   7.514649
    26  H    4.371702   4.126256   7.362294   7.231066   6.837378
    27  H    4.075058   4.360741   8.540343   8.559482   8.035916
    28  H    3.237916   2.186692   6.010410   5.485625   4.660076
    29  H    2.119030   3.189675   8.218845   8.392075   7.581845
    30  H    1.078265   2.167662   7.803218   7.782496   6.635894
    31  H    6.480848   5.844215   1.096461   2.201275   2.826146
    32  H    8.206615   7.480577   1.095190   2.182768   3.483219
    33  H    7.431040   6.775778   1.096432   2.205019   2.829483
    34  H    7.288676   6.257898   2.176887   1.096302   2.132324
    35  H    8.147264   7.135943   2.181151   1.097863   2.141485
    36  H    4.277861   3.222968   3.584500   3.062074   2.218166
    37  H    7.535191   6.526087   3.786254   2.849618   2.150277
    38  H    6.164235   5.213370   5.512349   4.675724   3.294651
    39  H    6.110710   6.372462   7.389786   7.806555   6.849253
    40  H    5.254861   5.872406   8.096638   8.559748   7.574329
    41  H    6.966153   7.492551   9.027499   9.524965   8.580024
    42  H    6.216283   6.769019   9.930059  10.092115   8.878241
    43  H    6.944380   7.200148   9.369061   9.468859   8.275173
    44  H    3.722751   3.765879   6.281922   6.366190   5.166806
    45  H    6.137452   6.270356  10.113056   9.829072   8.406635
    46  H    5.063878   4.769884   9.236087   8.640896   7.142827
    47  O    4.329658   3.259329   7.651926   6.727406   5.343264
    48  H    4.348484   3.414937   8.423304   7.525864   6.188622
    49  H    5.250480   4.108036   7.724057   6.643672   5.287772
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.206119   0.000000
    13  C    2.212091   1.364515   0.000000
    14  N    1.409217   2.215310   1.349798   0.000000
    15  C    7.136871   7.284597   6.552433   6.433433   0.000000
    16  C    7.341368   7.416716   6.465267   6.385773   1.543756
    17  C    6.239204   6.446316   5.350402   5.166561   2.539394
    18  C    4.905688   5.348861   4.270168   3.900595   3.051970
    19  N    6.673747   6.843588   5.599117   5.435035   3.874902
    20  C    5.800731   6.132043   4.808284   4.509208   4.774779
    21  N    4.579762   5.132143   3.869924   3.380561   4.430843
    22  Zn   3.063787   4.216016   3.074852   2.040563   5.975651
    23  H    6.945800   9.074438   8.988632   7.754263  10.159546
    24  H    5.307967   7.383300   7.354078   6.176816   8.822688
    25  H    6.495329   8.560486   8.326000   7.099852   8.569056
    26  H    5.722851   7.921755   7.656108   6.352326   9.916632
    27  H    6.821274   9.012131   8.576764   7.235588   9.690531
    28  H    3.383411   5.491039   5.029379   3.722256   8.352854
    29  H    6.310112   8.266623   7.599512   6.340235   7.126782
    30  H    5.372906   6.910454   5.959768   4.873649   5.214701
    31  H    3.205975   3.979787   4.762172   4.422350   7.928490
    32  H    4.374671   4.451383   5.574594   5.571894   9.226689
    33  H    3.718645   3.439202   4.445683   4.610614   7.613363
    34  H    2.908848   3.334538   4.335440   4.177968   9.462770
    35  H    3.466741   2.680798   3.997500   4.383097   9.220323
    36  H    1.077319   3.261682   3.236512   2.183552   7.443320
    37  H    3.188101   1.014791   2.120161   3.189746   7.728839
    38  H    3.262507   2.162233   1.078280   2.171409   6.385681
    39  H    6.492644   6.444414   5.839232   5.856673   1.096935
    40  H    6.932291   7.404408   6.680863   6.346364   1.097035
    41  H    8.141506   8.200682   7.535760   7.479225   1.094381
    42  H    8.179427   8.406566   7.402811   7.217473   2.172829
    43  H    7.813763   7.584792   6.662100   6.795162   2.172991
    44  H    4.403591   4.970132   4.093566   3.653322   2.916302
    45  H    7.651751   7.717704   6.467749   6.382094   4.338510
    46  H    6.236321   6.555113   5.193686   4.905691   5.828357
    47  O    4.270933   5.205023   4.072641   3.308568   7.769158
    48  H    5.046847   6.144215   5.034829   4.192194   8.284373
    49  H    4.399923   5.030402   3.969761   3.450754   8.375049
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.504977   0.000000
    18  C    2.638618   1.385045   0.000000
    19  N    2.564094   1.404495   2.207694   0.000000
    20  C    3.702728   2.263072   2.212967   1.364820   0.000000
    21  N    3.768994   2.286140   1.411209   2.215379   1.348356
    22  Zn   5.639129   4.230977   3.021625   4.230677   3.110603
    23  H   10.748125   9.974636   8.800382  10.580450   9.900074
    24  H    9.450046   8.663080   7.420893   9.344099   8.675164
    25  H    9.194940   8.535234   7.453940   9.228090   8.700926
    26  H   10.179760   9.121937   7.887791   9.442113   8.517929
    27  H    9.939935   8.994033   7.910621   9.318515   8.532330
    28  H    8.389630   7.139838   5.838325   7.314434   6.237855
    29  H    7.370399   6.594460   5.700141   7.049983   6.545723
    30  H    5.119498   4.147252   3.312491   4.497482   4.018673
    31  H    8.698738   8.033982   6.781123   8.888627   8.340871
    32  H   10.013077   9.401247   8.205068  10.235665   9.696589
    33  H    8.393309   7.866079   6.761129   8.758591   8.354207
    34  H    9.904360   8.960260   7.660427   9.492189   8.667275
    35  H    9.656536   8.826885   7.657538   9.385786   8.692305
    36  H    7.715193   6.615026   5.236260   7.076484   6.177771
    37  H    7.873794   7.004460   6.021921   7.403242   6.780927
    38  H    6.100700   4.990092   4.123415   5.082763   4.357354
    39  H    2.197353   2.826668   3.010098   4.183247   4.908763
    40  H    2.197617   2.825836   3.034985   4.160120   4.892923
    41  H    2.173714   3.475613   4.133069   4.712660   5.738085
    42  H    1.099644   2.137394   3.339152   2.839937   4.067793
    43  H    1.099627   2.137623   3.315625   2.872500   4.085471
    44  H    3.065027   2.218281   1.077796   3.264038   3.237389
    45  H    2.852151   2.154789   3.190293   1.014939   2.119577
    46  H    4.676927   3.296781   3.263293   2.162857   1.078375
    47  O    7.151659   5.653314   4.718721   5.157360   3.802946
    48  H    7.613615   6.119747   5.261475   5.528226   4.181872
    49  H    7.733303   6.241740   5.339826   5.695927   4.351574
                   21         22         23         24         25
    21  N    0.000000
    22  Zn   2.039853   0.000000
    23  H    8.761347   7.462037   0.000000
    24  H    7.445200   6.131610   1.773034   0.000000
    25  H    7.586741   6.608989   1.767882   1.777274   0.000000
    26  H    7.469666   5.870898   2.501029   2.542507   3.103379
    27  H    7.598713   6.351026   2.504103   3.099853   2.555495
    28  H    5.173183   3.296536   4.839396   3.804721   4.666369
    29  H    5.680517   5.111127   4.182000   3.851438   2.808359
    30  H    3.235451   3.285096   6.305864   5.394719   4.932679
    31  H    7.025067   5.899551   6.579703   4.885183   6.282743
    32  H    8.431585   7.312086   7.978506   6.387817   7.884019
    33  H    7.132739   6.343239   8.284356   6.555943   7.818381
    34  H    7.463419   5.937724   7.540648   6.000567   7.621165
    35  H    7.576314   6.383600   9.056009   7.416293   8.924508
    36  H    4.913012   3.228376   5.893286   4.289942   5.538311
    37  H    5.876822   5.141305   9.976948   8.269646   9.480015
    38  H    3.670999   3.354299   9.894859   8.283986   9.141163
    39  H    4.386053   5.740543  10.056170   8.596087   8.554682
    40  H    4.392119   5.745298   9.247146   7.995078   7.610144
    41  H    5.495148   7.070024  10.941781   9.643491   9.309775
    42  H    4.325990   6.232435  11.042626   9.873162   9.432011
    43  H    4.318585   6.226629  11.718455  10.358243  10.198406
    44  H    2.185484   3.154126   8.146337   6.687578   6.788660
    45  H    3.189266   5.164696  11.498642  10.307712  10.121513
    46  H    2.169260   3.419848  10.355275   9.205772   9.261358
    47  O    3.392552   2.086324   8.431522   7.337201   7.863983
    48  H    3.922389   2.753123   8.394633   7.479496   7.873096
    49  H    4.022966   2.760504   9.081486   7.949163   8.621269
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.757024   0.000000
    28  H    2.817633   3.880541   0.000000
    29  H    3.855426   2.817844   4.220230   0.000000
    30  H    5.412464   4.946805   4.249601   2.560173   0.000000
    31  H    6.466090   7.567559   5.353885   7.265740   7.068668
    32  H    7.897171   9.139161   6.799428   9.021793   8.790497
    33  H    8.086580   9.129887   6.601336   8.484264   7.836903
    34  H    6.708793   8.173749   5.163842   8.367221   8.011348
    35  H    8.269662   9.629379   6.439685   9.444134   8.701927
    36  H    4.679790   5.828148   2.555876   5.563842   5.026923
    37  H    8.884280  10.004007   6.484181   9.245377   7.841585
    38  H    8.505114   9.325025   5.809893   8.159609   6.259163
    39  H    9.796373   9.757330   8.109041   7.364282   5.485072
    40  H    9.128409   8.793833   7.798355   6.181246   4.475816
    41  H   10.854556  10.559795   9.397722   7.942884   6.160842
    42  H   10.513745  10.098850   8.882130   7.422468   5.240150
    43  H   11.089760  10.936102   9.151062   8.419579   6.112824
    44  H    7.450545   7.534327   5.546958   5.369837   3.284224
    45  H   10.347371  10.153603   8.244543   7.842106   5.313202
    46  H    8.764894   8.809587   6.426032   7.025012   4.592174
    47  O    6.369692   6.948903   3.756851   6.246954   4.654065
    48  H    6.230190   6.676297   3.871621   6.104893   4.685733
    49  H    6.958779   7.695364   4.282934   7.159087   5.595727
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.772574   0.000000
    33  H    1.777460   1.772389   0.000000
    34  H    2.535922   2.499475   3.096818   0.000000
    35  H    3.097554   2.497874   2.551974   1.755883   0.000000
    36  H    3.109977   4.488640   4.105979   3.037951   4.047603
    37  H    4.451113   4.562586   3.545275   3.705592   2.566960
    38  H    5.756302   6.507733   5.264538   5.349303   4.830868
    39  H    7.139926   8.330442   6.667660   8.661364   8.297675
    40  H    7.618434   9.043396   7.539292   9.270949   9.223672
    41  H    8.703656   9.933790   8.303706  10.355165  10.042486
    42  H    9.567177  10.952125   9.370299  10.810705  10.655221
    43  H    9.194453  10.377816   8.692613  10.298237   9.873973
    44  H    5.881727   7.341465   5.900688   7.013772   7.044677
    45  H    9.880446  11.199534   9.691999  10.458617  10.296667
    46  H    9.004989  10.322987   9.060616   9.074049   9.139583
    47  O    7.397374   8.634740   7.877594   6.789115   7.309496
    48  H    8.093158   9.387748   8.700112   7.503556   8.152950
    49  H    7.595187   8.671096   7.965331   6.686446   7.103388
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.218578   0.000000
    38  H    4.249740   2.557766   0.000000
    39  H    6.891805   6.817246   5.704040   0.000000
    40  H    7.082672   7.958358   6.663922   1.783935   0.000000
    41  H    8.449255   8.576127   7.341537   1.767106   1.767837
    42  H    8.467526   8.907157   7.043013   3.094271   2.537113
    43  H    8.309140   7.916917   6.153968   2.536332   3.094635
    44  H    4.674842   5.664402   4.174914   2.658106   2.725651
    45  H    8.074094   8.219734   5.856771   4.760544   4.725592
    46  H    6.608346   7.193580   4.682417   5.970991   5.948068
    47  O    4.418623   6.036045   4.146283   7.603046   7.607704
    48  H    5.038753   6.992058   5.116746   8.223238   8.050036
    49  H    4.685380   5.767963   3.971198   8.125856   8.301759
                   41         42         43         44         45
    41  H    0.000000
    42  H    2.490862   0.000000
    43  H    2.491247   1.760537   0.000000
    44  H    3.997493   3.835911   3.787650   0.000000
    45  H    5.010219   2.872115   2.928208   4.221898   0.000000
    46  H    6.765271   4.944310   4.970439   4.250256   2.557019
    47  O    8.851404   7.631550   7.625503   5.112146   5.877409
    48  H    9.356592   7.975037   8.146137   5.701034   6.177085
    49  H    9.450685   8.277174   8.101604   5.730703   6.367899
                   46         47         48         49
    46  H    0.000000
    47  O    3.470269   0.000000
    48  H    3.720284   0.977434   0.000000
    49  H    3.930485   0.977347   1.611861   0.000000
 Stoichiometry    C15H26N6OZn(2+)
 Framework group  C1[X(C15H26N6OZn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.382759   -3.146052    1.844491
      2          6           0       -3.939010   -3.430485    0.383224
      3          6           0       -2.579863   -2.869052    0.075581
      4          6           0       -2.175790   -1.768753   -0.662865
      5          7           0       -1.393341   -3.392648    0.611620
      6          6           0       -0.335920   -2.631193    0.210765
      7          7           0       -0.776674   -1.622614   -0.569709
      8          6           0       -3.147816    3.724966    2.301698
      9          6           0       -3.077034    3.982311    0.771811
     10          6           0       -1.929341    3.264049    0.113215
     11          6           0       -1.733212    1.926121   -0.190028
     12          7           0       -0.742164    3.894903   -0.283207
     13          6           0        0.119854    2.970493   -0.797302
     14          7           0       -0.455115    1.749948   -0.756882
     15          6           0        4.083286   -0.137188    3.394106
     16          6           0        4.870852   -0.337109    2.081493
     17          6           0        3.985855   -0.334071    0.864231
     18          6           0        2.622428   -0.141736    0.714481
     19          7           0        4.459173   -0.549878   -0.440377
     20          6           0        3.418325   -0.488605   -1.321066
     21          7           0        2.275603   -0.240010   -0.649911
     22         30           0        0.337788   -0.061308   -1.261416
     23          1           0       -5.383578   -3.556485    2.014512
     24          1           0       -4.419054   -2.069084    2.045839
     25          1           0       -3.707921   -3.609336    2.575570
     26          1           0       -4.661471   -2.989311   -0.311863
     27          1           0       -3.950377   -4.513113    0.197555
     28          1           0       -2.788424   -1.107203   -1.254424
     29          1           0       -1.334540   -4.215584    1.202104
     30          1           0        0.689515   -2.821924    0.484190
     31          1           0       -3.283985    2.658828    2.518573
     32          1           0       -3.996759    4.267864    2.730648
     33          1           0       -2.237651    4.066004    2.809099
     34          1           0       -4.015723    3.659651    0.306376
     35          1           0       -2.994804    5.060924    0.584368
     36          1           0       -2.409206    1.103035   -0.028233
     37          1           0       -0.557327    4.889419   -0.202126
     38          1           0        1.107328    3.202051   -1.163314
     39          1           0        3.559519    0.826549    3.406131
     40          1           0        3.351441   -0.939310    3.550596
     41          1           0        4.771789   -0.148060    4.244703
     42          1           0        5.422755   -1.287118    2.127351
     43          1           0        5.626587    0.455687    1.983925
     44          1           0        1.892797    0.067214    1.479741
     45          1           0        5.427752   -0.723590   -0.688934
     46          1           0        3.518369   -0.620968   -2.386601
     47          8           0        0.206382   -0.211133   -3.338201
     48          1           0        0.112368   -1.057445   -3.818090
     49          1           0        0.104401    0.549521   -3.943356
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1957993      0.1535109      0.1177934
 Standard basis: LANL2DZ (5D, 7F)
 There are   270 symmetry adapted cartesian basis functions of A   symmetry.
 There are   268 symmetry adapted basis functions of A   symmetry.
   268 basis functions,   693 primitive gaussians,   270 cartesian basis functions
    88 alpha electrons       88 beta electrons
       nuclear repulsion energy      2014.2435647631 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12810 LenP2D=   49808.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   268 RedAO= T EigKep=  1.62D-03  NBF=   268
 NBsUse=   268 1.00D-06 EigRej= -1.00D+00 NBFU=   268
 Initial guess from the checkpoint file:  "crystal_high_re_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999995    0.002280   -0.000093   -0.002031 Ang=   0.35 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1056.09084191     A.U. after    9 cycles
            NFock=  9  Conv=0.97D-08     -V/T= 1.9603
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12810 LenP2D=   49808.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000028345   -0.000035619   -0.000085715
      3        6          -0.000047801    0.000153676    0.000014780
      4        6          -0.000099386   -0.000218882   -0.000145782
      5        7           0.000021483    0.000056933    0.000023847
      6        6          -0.000037764   -0.000084558    0.000138341
      7        7           0.000066704    0.000131757   -0.000057295
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000077555    0.000056581   -0.000054455
     10        6          -0.000267254   -0.000280231    0.000303478
     11        6          -0.000061048    0.000172572   -0.000288619
     12        7           0.000309135   -0.000039031   -0.000050112
     13        6           0.000004289    0.000244877    0.000192561
     14        7          -0.000085174   -0.000284784   -0.000161728
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000005143   -0.000030925    0.000054681
     17        6          -0.000039669   -0.000062638    0.000062796
     18        6           0.000045105    0.000001372    0.000011906
     19        7          -0.000085345    0.000058204   -0.000047827
     20        6           0.000165043    0.000030570    0.000010827
     21        7          -0.000136671   -0.000094344   -0.000060465
     22       30          -0.000008899    0.000076864   -0.000199208
     23        1          -0.000010757   -0.000001464    0.000005577
     24        1          -0.000017160   -0.000016196   -0.000013002
     25        1          -0.000003438   -0.000019732   -0.000009662
     26        1          -0.000015551   -0.000030099    0.000024881
     27        1           0.000002928   -0.000012085    0.000003575
     28        1           0.000035616    0.000097253    0.000070773
     29        1           0.000014824    0.000010286    0.000011972
     30        1           0.000009728   -0.000033621   -0.000073060
     31        1           0.000002419    0.000009591   -0.000000957
     32        1           0.000010870    0.000001587    0.000004858
     33        1           0.000022310    0.000020274    0.000021177
     34        1          -0.000000847   -0.000039360    0.000026555
     35        1          -0.000046186    0.000003120   -0.000050690
     36        1           0.000025341    0.000001615    0.000131568
     37        1          -0.000000978   -0.000002885   -0.000006778
     38        1          -0.000038328   -0.000054130   -0.000102236
     39        1          -0.000001406    0.000013648    0.000017208
     40        1          -0.000004304    0.000007325    0.000001649
     41        1           0.000000642    0.000013796    0.000004256
     42        1           0.000015087    0.000008191   -0.000036553
     43        1          -0.000016731    0.000033987    0.000006400
     44        1           0.000011184    0.000041521    0.000019447
     45        1           0.000004675   -0.000003909    0.000003342
     46        1           0.000000853   -0.000030940    0.000003581
     47        8           0.000377747    0.000412784    0.000474707
     48        1          -0.000154543   -0.000086511    0.000015528
     49        1          -0.000109328   -0.000189449   -0.000161608
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000474707 RMS     0.000107736

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000363738 RMS     0.000051002
 Search for a local minimum.
 Step number  33 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   18   19   20   21   22
                                                     23   24   25   26   27
                                                     28   29   30   31   32
                                                     33
 DE= -4.83D-06 DEPred=-2.50D-06 R= 1.94D+00
 TightC=F SS=  1.41D+00  RLast= 1.97D-01 DXNew= 3.0333D+00 5.9221D-01
 Trust test= 1.94D+00 RLast= 1.97D-01 DXMaxT set to 1.80D+00
 ITU=  1  0  1  0  0  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00004   0.00057   0.00191   0.00223   0.00230
     Eigenvalues ---    0.00233   0.00237   0.00315   0.00667   0.00858
     Eigenvalues ---    0.01275   0.01437   0.01466   0.01598   0.01842
     Eigenvalues ---    0.01852   0.01861   0.01939   0.01989   0.02005
     Eigenvalues ---    0.02037   0.02211   0.02255   0.02366   0.02789
     Eigenvalues ---    0.03027   0.03372   0.04031   0.04063   0.04126
     Eigenvalues ---    0.04200   0.04295   0.04723   0.05041   0.05309
     Eigenvalues ---    0.05317   0.05335   0.05350   0.05368   0.05380
     Eigenvalues ---    0.05546   0.05557   0.05572   0.06075   0.06365
     Eigenvalues ---    0.07215   0.09240   0.09409   0.09431   0.09450
     Eigenvalues ---    0.09935   0.11385   0.11518   0.11973   0.12819
     Eigenvalues ---    0.12894   0.12925   0.15365   0.15977   0.15989
     Eigenvalues ---    0.15992   0.15997   0.15998   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16003   0.16004   0.16008
     Eigenvalues ---    0.16011   0.16016   0.16031   0.16041   0.16117
     Eigenvalues ---    0.16371   0.16705   0.19791   0.20305   0.21659
     Eigenvalues ---    0.22439   0.22755   0.22799   0.23088   0.23487
     Eigenvalues ---    0.23741   0.24406   0.24755   0.24789   0.25470
     Eigenvalues ---    0.27347   0.27455   0.27938   0.30874   0.31834
     Eigenvalues ---    0.32121   0.32921   0.33718   0.33721   0.33765
     Eigenvalues ---    0.33803   0.33842   0.33983   0.34021   0.34048
     Eigenvalues ---    0.34094   0.34118   0.34175   0.34208   0.34241
     Eigenvalues ---    0.34283   0.34514   0.35744   0.36141   0.36196
     Eigenvalues ---    0.36331   0.36349   0.36485   0.39142   0.39440
     Eigenvalues ---    0.41010   0.42792   0.42951   0.43294   0.45342
     Eigenvalues ---    0.45418   0.45516   0.45565   0.45581   0.47213
     Eigenvalues ---    0.48518   0.49455   0.49837   0.52643   0.54261
     Eigenvalues ---    0.54372   0.55252   0.623671000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 Eigenvalue     1 is   4.28D-05 Eigenvector:
                          D54       D56       D52       D53       D55
   1                    0.36239   0.36128   0.35766   0.32413   0.32303
                          D51       D77       D78       D80       D14
   1                    0.31941  -0.13713  -0.13064  -0.13056   0.12803
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    33   32   31   30   29
 RFO step:  Lambda=-1.11804184D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    0.99689   -0.57606    0.00000    0.00000    0.57918
 Iteration  1 RMS(Cart)=  0.00955715 RMS(Int)=  0.00003292
 Iteration  2 RMS(Cart)=  0.00005028 RMS(Int)=  0.00001472
 Iteration  3 RMS(Cart)=  0.00000022 RMS(Int)=  0.00001472
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39528  -0.00004   0.00000   0.00000   0.00000  -6.39528
    Y1       -5.00426  -0.00004   0.00000   0.00000   0.00000  -5.00426
    Z1        5.81252  -0.00005   0.00000   0.00000   0.00000   5.81252
    X8       -3.86642   0.00002   0.00000   0.00000   0.00000  -3.86642
    Y8        7.95290   0.00000   0.00000   0.00000   0.00000   7.95290
    Z8        5.10348   0.00003   0.00000   0.00000   0.00000   5.10348
   X15        9.87691  -0.00001   0.00000   0.00000   0.00000   9.87691
   Y15        0.52826   0.00004   0.00000   0.00000   0.00000   0.52826
   Z15        4.60239   0.00007   0.00000   0.00000   0.00000   4.60239
    R1        2.93554   0.00003  -0.00007   0.00013   0.00005   2.93559
    R2        2.06923   0.00001   0.00000   0.00000   0.00000   2.06923
    R3        2.07157  -0.00002  -0.00002   0.00004   0.00003   2.07161
    R4        2.07398   0.00000   0.00002  -0.00004  -0.00003   2.07395
    R5        2.83908   0.00000   0.00001  -0.00004  -0.00002   2.83905
    R6        2.06986  -0.00001  -0.00002   0.00003   0.00001   2.06987
    R7        2.07585   0.00001   0.00005  -0.00009  -0.00004   2.07581
    R8        2.61796  -0.00002  -0.00001   0.00008   0.00009   2.61805
    R9        2.65190   0.00003   0.00004  -0.00025  -0.00022   2.65169
   R10        2.66415   0.00008   0.00013  -0.00022  -0.00008   2.66407
   R11        2.03785   0.00000   0.00001  -0.00002  -0.00001   2.03784
   R12        2.57630  -0.00006  -0.00006   0.00016   0.00009   2.57639
   R13        1.91726   0.00000  -0.00001   0.00002   0.00001   1.91727
   R14        2.54982   0.00005   0.00004  -0.00006  -0.00002   2.54980
   R15        2.03763   0.00001   0.00002  -0.00002  -0.00001   2.03762
   R16        3.85345  -0.00004   0.00029  -0.00048  -0.00019   3.85326
   R17        2.93473  -0.00001  -0.00025   0.00037   0.00012   2.93485
   R18        2.07201  -0.00001   0.00003  -0.00003   0.00003   2.07204
   R19        2.06961   0.00000  -0.00001  -0.00001  -0.00004   2.06957
   R20        2.07196   0.00003  -0.00003   0.00010   0.00008   2.07203
   R21        2.84518  -0.00005   0.00018  -0.00039  -0.00019   2.84499
   R22        2.07171   0.00001   0.00014  -0.00024  -0.00010   2.07161
   R23        2.07466   0.00001  -0.00001   0.00005   0.00005   2.07471
   R24        2.61880  -0.00011   0.00000  -0.00006  -0.00003   2.61878
   R25        2.64866   0.00023   0.00011  -0.00010   0.00000   2.64867
   R26        2.66303   0.00004   0.00002   0.00012   0.00016   2.66319
   R27        2.03584   0.00003   0.00002  -0.00006  -0.00004   2.03580
   R28        2.57856  -0.00015  -0.00011   0.00020   0.00008   2.57864
   R29        1.91768   0.00000   0.00000   0.00000  -0.00001   1.91767
   R30        2.55075   0.00006   0.00002  -0.00014  -0.00012   2.55063
   R31        2.03765   0.00002   0.00000   0.00000   0.00000   2.03765
   R32        3.85610  -0.00017  -0.00051   0.00081   0.00032   3.85643
   R33        2.91728  -0.00005  -0.00004   0.00005   0.00000   2.91728
   R34        2.07291   0.00001   0.00002  -0.00003   0.00001   2.07292
   R35        2.07310   0.00000  -0.00002   0.00002   0.00000   2.07310
   R36        2.06808   0.00000   0.00001  -0.00001  -0.00002   2.06806
   R37        2.84399   0.00000   0.00000   0.00001   0.00002   2.84402
   R38        2.07803   0.00000  -0.00002   0.00002   0.00001   2.07803
   R39        2.07799   0.00001   0.00002  -0.00002  -0.00001   2.07799
   R40        2.61736  -0.00003  -0.00002   0.00008   0.00008   2.61744
   R41        2.65411   0.00000  -0.00001  -0.00005  -0.00007   2.65404
   R42        2.66680   0.00007   0.00003   0.00000   0.00004   2.66684
   R43        2.03674   0.00002   0.00001  -0.00001   0.00000   2.03673
   R44        2.57914  -0.00009  -0.00005   0.00009   0.00003   2.57916
   R45        1.91796   0.00000   0.00000   0.00000   0.00000   1.91796
   R46        2.54802   0.00007   0.00003  -0.00008  -0.00005   2.54798
   R47        2.03783   0.00000   0.00000   0.00000   0.00000   2.03783
   R48        3.85476  -0.00002  -0.00014   0.00022   0.00009   3.85486
   R49        3.94258  -0.00036  -0.00087   0.00086  -0.00002   3.94256
   R50        1.84708   0.00010   0.00011  -0.00013  -0.00002   1.84706
   R51        1.84692  -0.00001   0.00000   0.00003   0.00003   1.84695
    A1        1.91614   0.00000  -0.00002   0.00001   0.00000   1.91614
    A2        1.94134  -0.00001   0.00009  -0.00009  -0.00001   1.94132
    A3        1.95376  -0.00002   0.00009  -0.00018  -0.00009   1.95367
    A4        1.88542   0.00000  -0.00002   0.00002   0.00000   1.88542
    A5        1.87585   0.00000  -0.00020   0.00029   0.00010   1.87595
    A6        1.88885   0.00002   0.00006  -0.00003   0.00002   1.88887
    A7        1.96343  -0.00002   0.00033  -0.00073  -0.00039   1.96304
    A8        1.91217  -0.00001   0.00004  -0.00001   0.00004   1.91221
    A9        1.91399   0.00000  -0.00010   0.00013   0.00002   1.91401
   A10        1.89256   0.00004  -0.00010   0.00010  -0.00001   1.89255
   A11        1.92096   0.00000  -0.00012   0.00042   0.00029   1.92125
   A12        1.85759  -0.00001  -0.00006   0.00014   0.00007   1.85766
   A13        2.30476   0.00012   0.00022  -0.00078  -0.00054   2.30422
   A14        2.14987  -0.00012  -0.00015   0.00056   0.00040   2.15028
   A15        1.82692   0.00000   0.00000   0.00005   0.00005   1.82697
   A16        1.91407  -0.00001  -0.00001  -0.00002  -0.00004   1.91403
   A17        2.23183   0.00005   0.00013  -0.00023  -0.00009   2.23174
   A18        2.13702  -0.00004  -0.00011   0.00022   0.00012   2.13714
   A19        1.91250   0.00003   0.00003  -0.00004  -0.00002   1.91248
   A20        2.18212   0.00000   0.00004   0.00006   0.00010   2.18222
   A21        2.18855  -0.00003  -0.00006  -0.00002  -0.00009   2.18847
   A22        1.91156   0.00000   0.00002  -0.00004  -0.00001   1.91155
   A23        2.17034   0.00003   0.00003  -0.00014  -0.00011   2.17022
   A24        2.20129  -0.00002  -0.00006   0.00018   0.00012   2.20141
   A25        1.85971  -0.00002  -0.00004   0.00005   0.00001   1.85972
   A26        2.21347  -0.00002   0.00008  -0.00036  -0.00024   2.21323
   A27        2.20185   0.00004   0.00018  -0.00030  -0.00015   2.20170
   A28        1.94082   0.00000   0.00014  -0.00021  -0.00009   1.94074
   A29        1.91668   0.00001   0.00004  -0.00009  -0.00004   1.91664
   A30        1.94605   0.00001  -0.00011   0.00031   0.00020   1.94625
   A31        1.88417   0.00000  -0.00027   0.00049   0.00022   1.88439
   A32        1.89020   0.00000   0.00007  -0.00019  -0.00014   1.89006
   A33        1.88392  -0.00002   0.00013  -0.00030  -0.00016   1.88376
   A34        1.96775   0.00002   0.00022  -0.00024   0.00004   1.96779
   A35        1.90756   0.00000  -0.00009   0.00016   0.00006   1.90762
   A36        1.91178   0.00000  -0.00006   0.00021   0.00012   1.91190
   A37        1.90347  -0.00002   0.00030  -0.00076  -0.00047   1.90300
   A38        1.91443  -0.00001  -0.00030   0.00053   0.00021   1.91465
   A39        1.85543   0.00000  -0.00009   0.00011   0.00003   1.85546
   A40        2.29719   0.00015   0.00042  -0.00054  -0.00008   2.29710
   A41        2.15875  -0.00009  -0.00028   0.00028  -0.00003   2.15872
   A42        1.82635  -0.00005  -0.00007   0.00012   0.00005   1.82639
   A43        1.91460   0.00004   0.00002   0.00000   0.00001   1.91461
   A44        2.23438  -0.00007   0.00010  -0.00024  -0.00014   2.23425
   A45        2.13411   0.00003  -0.00012   0.00025   0.00013   2.13424
   A46        1.91424   0.00002   0.00005  -0.00016  -0.00010   1.91413
   A47        2.18069   0.00000  -0.00009   0.00026   0.00017   2.18086
   A48        2.18825  -0.00001   0.00004  -0.00010  -0.00007   2.18819
   A49        1.90944   0.00001  -0.00001   0.00014   0.00014   1.90958
   A50        2.16632   0.00006   0.00007  -0.00020  -0.00014   2.16618
   A51        2.20737  -0.00007  -0.00006   0.00006   0.00000   2.20737
   A52        1.86015  -0.00002   0.00001  -0.00009  -0.00009   1.86006
   A53        2.16861   0.00003  -0.00024   0.00011  -0.00007   2.16855
   A54        2.25197  -0.00002   0.00017   0.00002   0.00015   2.25212
   A55        1.94625   0.00002   0.00003  -0.00005  -0.00002   1.94623
   A56        1.94651   0.00001   0.00000   0.00001   0.00001   1.94652
   A57        1.91625   0.00000   0.00002  -0.00003  -0.00001   1.91624
   A58        1.89894  -0.00001  -0.00001   0.00001  -0.00001   1.89893
   A59        1.87612  -0.00002  -0.00013   0.00017   0.00004   1.87616
   A60        1.87713   0.00000   0.00009  -0.00011  -0.00001   1.87711
   A61        1.96867   0.00001   0.00000   0.00004   0.00007   1.96874
   A62        1.90972   0.00002   0.00014  -0.00023  -0.00010   1.90961
   A63        1.90995  -0.00001  -0.00011   0.00015   0.00004   1.90999
   A64        1.90775  -0.00001   0.00004  -0.00008  -0.00005   1.90770
   A65        1.90808  -0.00001  -0.00009   0.00015   0.00005   1.90813
   A66        1.85629   0.00000   0.00002  -0.00004  -0.00001   1.85627
   A67        2.30043   0.00004   0.00006  -0.00011  -0.00002   2.30041
   A68        2.15654  -0.00004  -0.00005   0.00010   0.00002   2.15655
   A69        1.82621   0.00000  -0.00001   0.00001   0.00000   1.82622
   A70        1.91430   0.00000   0.00001  -0.00003  -0.00003   1.91427
   A71        2.23515  -0.00002  -0.00007   0.00011   0.00004   2.23520
   A72        2.13364   0.00002   0.00006  -0.00007  -0.00001   2.13363
   A73        1.91291   0.00003   0.00002  -0.00002   0.00001   1.91292
   A74        2.18388  -0.00002  -0.00003   0.00007   0.00004   2.18392
   A75        2.18640  -0.00001   0.00001  -0.00006  -0.00005   2.18634
   A76        1.91071   0.00001   0.00000   0.00001   0.00002   1.91073
   A77        2.16679  -0.00001   0.00002  -0.00007  -0.00005   2.16674
   A78        2.20568   0.00000  -0.00002   0.00006   0.00003   2.20572
   A79        1.86064  -0.00004  -0.00003   0.00003   0.00000   1.86064
   A80        2.11438  -0.00003   0.00011  -0.00037  -0.00021   2.11416
   A81        2.30775   0.00007  -0.00006   0.00028   0.00018   2.30793
   A82        1.96425  -0.00006  -0.00007  -0.00001  -0.00005   1.96420
   A83        1.92882   0.00003  -0.00001   0.00093   0.00090   1.92973
   A84        1.82167  -0.00005  -0.00261   0.00277   0.00016   1.82184
   A85        1.95279   0.00005   0.00109  -0.00195  -0.00083   1.95196
   A86        1.86021   0.00002   0.00219  -0.00257  -0.00041   1.85980
   A87        1.93045   0.00001  -0.00082   0.00106   0.00026   1.93071
   A88        2.16152  -0.00019  -0.00310   0.00363   0.00053   2.16205
   A89        2.17369   0.00033   0.00326  -0.00355  -0.00029   2.17340
   A90        1.93890  -0.00015  -0.00047   0.00060   0.00014   1.93903
    D1        3.12294   0.00001  -0.00094   0.00110   0.00016   3.12310
    D2        1.01651  -0.00001  -0.00105   0.00147   0.00040   1.01691
    D3       -1.01630   0.00000  -0.00094   0.00123   0.00028  -1.01602
    D4        1.03708   0.00002  -0.00096   0.00113   0.00018   1.03726
    D5       -1.06935  -0.00001  -0.00107   0.00149   0.00042  -1.06893
    D6       -3.10215   0.00000  -0.00096   0.00125   0.00030  -3.10186
    D7       -1.07845   0.00001  -0.00115   0.00136   0.00022  -1.07822
    D8        3.09831  -0.00002  -0.00126   0.00173   0.00047   3.09877
    D9        1.06550  -0.00001  -0.00115   0.00149   0.00034   1.06585
   D10       -1.84085  -0.00001  -0.00869   0.01451   0.00580  -1.83504
   D11        1.22944   0.00000  -0.00704   0.01105   0.00400   1.23344
   D12        0.27681  -0.00001  -0.00850   0.01410   0.00559   0.28241
   D13       -2.93608   0.00000  -0.00685   0.01064   0.00379  -2.93229
   D14        2.30230   0.00000  -0.00870   0.01455   0.00584   2.30814
   D15       -0.91059   0.00002  -0.00705   0.01109   0.00404  -0.90656
   D16        3.07319   0.00001   0.00148  -0.00314  -0.00165   3.07154
   D17       -0.09296   0.00006   0.00261  -0.00490  -0.00228  -0.09524
   D18       -0.00672   0.00000   0.00006  -0.00017  -0.00010  -0.00683
   D19        3.11032   0.00005   0.00119  -0.00193  -0.00074   3.10957
   D20       -3.08310  -0.00003  -0.00134   0.00288   0.00153  -3.08156
   D21        0.06458  -0.00001  -0.00163   0.00353   0.00189   0.06647
   D22        0.00379  -0.00002  -0.00006   0.00019   0.00012   0.00391
   D23       -3.13173   0.00001  -0.00036   0.00085   0.00048  -3.13124
   D24        0.00729   0.00002  -0.00003   0.00009   0.00005   0.00734
   D25       -3.00346   0.00001  -0.00187   0.00497   0.00309  -3.00037
   D26       -3.11134  -0.00003  -0.00109   0.00174   0.00065  -3.11069
   D27        0.16110  -0.00005  -0.00293   0.00662   0.00369   0.16478
   D28        0.00066   0.00003   0.00005  -0.00014  -0.00009   0.00057
   D29       -3.13927   0.00004   0.00026  -0.00061  -0.00034  -3.13961
   D30        3.13615   0.00001   0.00035  -0.00080  -0.00046   3.13569
   D31       -0.00378   0.00002   0.00056  -0.00127  -0.00070  -0.00448
   D32       -0.00478  -0.00003  -0.00001   0.00003   0.00003  -0.00476
   D33        3.00709  -0.00002   0.00180  -0.00481  -0.00299   3.00410
   D34        3.13511  -0.00004  -0.00023   0.00051   0.00028   3.13538
   D35       -0.13620  -0.00003   0.00158  -0.00433  -0.00274  -0.13895
   D36        0.81505  -0.00001  -0.00144   0.00036  -0.00110   0.81395
   D37        3.01227   0.00002  -0.00006  -0.00150  -0.00153   3.01074
   D38       -1.19511   0.00002  -0.00248   0.00180  -0.00068  -1.19579
   D39       -2.17102  -0.00002  -0.00361   0.00614   0.00250  -2.16852
   D40        0.02620   0.00001  -0.00223   0.00428   0.00207   0.02827
   D41        2.10200   0.00001  -0.00465   0.00758   0.00292   2.10492
   D42       -1.05714   0.00000  -0.00018   0.00053   0.00036  -1.05678
   D43        1.06279   0.00000   0.00030  -0.00049  -0.00017   1.06262
   D44        3.08910   0.00000   0.00011  -0.00015  -0.00003   3.08906
   D45       -3.14145   0.00000   0.00004   0.00011   0.00016  -3.14129
   D46       -1.02152   0.00000   0.00052  -0.00090  -0.00037  -1.02189
   D47        1.00479   0.00000   0.00033  -0.00056  -0.00023   1.00456
   D48        1.05441   0.00001  -0.00007   0.00035   0.00026   1.05467
   D49       -3.10884   0.00000   0.00040  -0.00067  -0.00027  -3.10912
   D50       -1.08254   0.00000   0.00021  -0.00032  -0.00013  -1.08267
   D51        1.28443   0.00006  -0.01830   0.03726   0.01898   1.30341
   D52       -1.80405   0.00004  -0.02067   0.04152   0.02085  -1.78320
   D53       -0.83782   0.00005  -0.01855   0.03776   0.01921  -0.81861
   D54        2.35689   0.00004  -0.02092   0.04201   0.02108   2.37797
   D55       -2.86330   0.00007  -0.01845   0.03775   0.01932  -2.84398
   D56        0.33141   0.00006  -0.02082   0.04201   0.02119   0.35260
   D57       -3.09528   0.00000  -0.00207   0.00367   0.00158  -3.09370
   D58        0.03221  -0.00007  -0.00268   0.00470   0.00202   0.03422
   D59        0.00065   0.00001  -0.00003   0.00002  -0.00004   0.00061
   D60        3.12813  -0.00006  -0.00065   0.00105   0.00041   3.12854
   D61        3.09938   0.00002   0.00183  -0.00325  -0.00140   3.09799
   D62       -0.04646   0.00000   0.00190  -0.00366  -0.00174  -0.04820
   D63       -0.00118   0.00000  -0.00001   0.00005   0.00005  -0.00113
   D64        3.13616  -0.00002   0.00006  -0.00035  -0.00029   3.13587
   D65        0.00011  -0.00001   0.00007  -0.00008   0.00001   0.00012
   D66        3.07244  -0.00005  -0.00076   0.00057  -0.00016   3.07228
   D67       -3.12834   0.00005   0.00063  -0.00104  -0.00040  -3.12874
   D68       -0.05601   0.00002  -0.00020  -0.00038  -0.00057  -0.05658
   D69        0.00131  -0.00001   0.00005  -0.00011  -0.00005   0.00125
   D70       -3.12964  -0.00004  -0.00027  -0.00003  -0.00031  -3.12995
   D71       -3.13601   0.00001  -0.00002   0.00030   0.00029  -3.13572
   D72        0.01623  -0.00002  -0.00034   0.00038   0.00003   0.01626
   D73       -0.00086   0.00002  -0.00007   0.00011   0.00003  -0.00083
   D74       -3.06874   0.00005   0.00083  -0.00059   0.00022  -3.06853
   D75        3.12977   0.00004   0.00027   0.00003   0.00029   3.13007
   D76        0.06189   0.00007   0.00117  -0.00067   0.00048   0.06237
   D77       -0.17163   0.00008   0.00918  -0.01596  -0.00680  -0.17843
   D78       -2.35583   0.00005   0.00838  -0.01567  -0.00731  -2.36314
   D79        1.81512   0.00000   0.00729  -0.01416  -0.00687   1.80825
   D80        2.88447   0.00004   0.00814  -0.01516  -0.00702   2.87745
   D81        0.70027   0.00001   0.00735  -0.01486  -0.00753   0.69274
   D82       -1.41197  -0.00004   0.00626  -0.01336  -0.00709  -1.41905
   D83       -1.06470   0.00000  -0.00025   0.00031   0.00006  -1.06464
   D84        3.09095   0.00000  -0.00040   0.00055   0.00015   3.09110
   D85        1.06342  -0.00001  -0.00044   0.00064   0.00020   1.06362
   D86        1.06218   0.00000  -0.00024   0.00029   0.00004   1.06222
   D87       -1.06535   0.00000  -0.00040   0.00054   0.00012  -1.06522
   D88       -3.09288  -0.00001  -0.00044   0.00062   0.00018  -3.09270
   D89        3.14104   0.00001  -0.00012   0.00014   0.00002   3.14107
   D90        1.01351   0.00001  -0.00028   0.00038   0.00011   1.01362
   D91       -1.01402   0.00000  -0.00032   0.00047   0.00017  -1.01385
   D92        0.04375   0.00002   0.00532  -0.00754  -0.00221   0.04154
   D93       -3.09658   0.00001   0.00482  -0.00673  -0.00190  -3.09847
   D94        2.17239   0.00004   0.00553  -0.00787  -0.00233   2.17006
   D95       -0.96793   0.00002   0.00503  -0.00705  -0.00202  -0.96995
   D96       -2.08543   0.00003   0.00553  -0.00787  -0.00234  -2.08777
   D97        1.05743   0.00002   0.00503  -0.00706  -0.00203   1.05540
   D98       -3.13940   0.00000  -0.00041   0.00079   0.00040  -3.13900
   D99        0.01631   0.00001  -0.00026   0.00043   0.00018   0.01649
   D100       0.00110   0.00002   0.00003   0.00009   0.00013   0.00123
   D101      -3.12637   0.00003   0.00018  -0.00027  -0.00009  -3.12646
   D102       3.13958  -0.00001   0.00036  -0.00071  -0.00037   3.13921
   D103      -0.00324   0.00001   0.00058  -0.00104  -0.00046  -0.00370
   D104      -0.00104  -0.00002  -0.00003  -0.00009  -0.00013  -0.00117
   D105       3.13932   0.00000   0.00019  -0.00041  -0.00022   3.13910
   D106      -0.00078   0.00000  -0.00002  -0.00006  -0.00008  -0.00086
   D107       3.11322   0.00001   0.00092  -0.00218  -0.00127   3.11195
   D108       3.12767  -0.00002  -0.00015   0.00027   0.00012   3.12779
   D109      -0.04152   0.00000   0.00078  -0.00184  -0.00106  -0.04259
   D110       0.00060   0.00002   0.00002   0.00005   0.00008   0.00068
   D111       3.14126   0.00002   0.00046  -0.00042   0.00004   3.14130
   D112      -3.13977   0.00000  -0.00020   0.00038   0.00017  -3.13959
   D113       0.00090   0.00000   0.00023  -0.00010   0.00014   0.00103
   D114       0.00010  -0.00001   0.00000   0.00001   0.00000   0.00011
   D115      -3.10959  -0.00002  -0.00109   0.00247   0.00138  -3.10821
   D116      -3.14053  -0.00001  -0.00045   0.00049   0.00004  -3.14049
   D117       0.03296  -0.00002  -0.00154   0.00295   0.00142   0.03438
   D118      -1.15802   0.00000   0.00012  -0.00217  -0.00206  -1.16007
   D119       1.04563  -0.00002   0.00084  -0.00294  -0.00206   1.04357
   D120       3.11666   0.00004   0.00377  -0.00673  -0.00294   3.11372
   D121       1.94786   0.00001   0.00134  -0.00492  -0.00360   1.94426
   D122      -2.13168  -0.00001   0.00206  -0.00569  -0.00360  -2.13528
   D123      -0.06064   0.00005   0.00499  -0.00947  -0.00448  -0.06513
   D124      -0.54677   0.00004   0.00871  -0.00510   0.00364  -0.54313
   D125       2.43745  -0.00006   0.00608   0.00081   0.00693   2.44438
   D126      -2.62881   0.00012   0.00907  -0.00525   0.00381  -2.62500
   D127       0.35541   0.00002   0.00645   0.00066   0.00709   0.36251
   D128       1.52792   0.00005   0.00684  -0.00189   0.00493   1.53285
   D129      -1.77104  -0.00005   0.00421   0.00402   0.00821  -1.76283
         Item               Value     Threshold  Converged?
 Maximum Force            0.000364     0.000450     YES
 RMS     Force            0.000051     0.000300     YES
 Maximum Displacement     0.052341     0.001800     NO 
 RMS     Displacement     0.009565     0.001200     NO 
 Predicted change in Energy=-1.217286D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384237   -2.648138    3.075852
      2          6           0       -3.283158   -3.060895    1.581657
      3          6           0       -2.026558   -2.557002    0.930397
      4          6           0       -1.795612   -1.525906    0.034368
      5          7           0       -0.751855   -3.064419    1.224780
      6          6           0        0.190543   -2.359774    0.536207
      7          7           0       -0.411219   -1.404424   -0.202568
      8          6           0       -2.046020    4.208494    2.700645
      9          6           0       -2.331419    4.332151    1.179054
     10          6           0       -1.362835    3.542930    0.339101
     11          6           0       -1.246978    2.182616    0.101289
     12          7           0       -0.288171    4.116637   -0.354064
     13          6           0        0.433332    3.138314   -0.974016
     14          7           0       -0.126333    1.937213   -0.717285
     15          6           0        5.226633    0.279546    2.435482
     16          6           0        5.695395   -0.041111    0.999991
     17          6           0        4.557905   -0.111510    0.017062
     18          6           0        3.196809    0.099367    0.163425
     19          7           0        4.722652   -0.437601   -1.339046
     20          6           0        3.509731   -0.421005   -1.964602
     21          7           0        2.549711   -0.095900   -1.075408
     22         30           0        0.524300    0.076667   -1.246090
     23          1           0       -4.322116   -3.020786    3.500721
     24          1           0       -3.370479   -1.557758    3.188276
     25          1           0       -2.563142   -3.065122    3.672853
     26          1           0       -4.142299   -2.661587    1.031956
     27          1           0       -3.340122   -4.154510    1.495592
     28          1           0       -2.523607   -0.898578   -0.454900
     29          1           0       -0.564299   -3.840995    1.850173
     30          1           0        1.250406   -2.551822    0.585757
     31          1           0       -2.122430    3.167034    3.034978
     32          1           0       -2.776139    4.798748    3.264488
     33          1           0       -1.045304    4.578542    2.953403
     34          1           0       -3.350159    3.984173    0.972063
     35          1           0       -2.300860    5.389308    0.884369
     36          1           0       -1.876266    1.388983    0.468325
     37          1           0       -0.083644    5.109934   -0.390456
     38          1           0        1.317178    3.320630   -1.564156
     39          1           0        4.724925    1.253690    2.486599
     40          1           0        4.544441   -0.489967    2.817518
     41          1           0        6.089740    0.318327    3.107192
     42          1           0        6.237549   -0.997819    0.997682
     43          1           0        6.414279    0.723005    0.670587
     44          1           0        2.660240    0.382837    1.054142
     45          1           0        5.609037   -0.651490   -1.784776
     46          1           0        3.365449   -0.637225   -3.011177
     47          8           0       -0.074809   -0.223460   -3.221870
     48          1           0       -0.281765   -1.100159   -3.601240
     49          1           0       -0.302487    0.492863   -3.846595
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553449   0.000000
     3  C    2.540585   1.502362   0.000000
     4  C    3.610230   2.638767   1.385410   0.000000
     5  N    3.244871   2.556339   1.403212   2.207608   0.000000
     6  C    4.394542   3.694744   2.260492   2.211784   1.363368
     7  N    4.597140   3.765022   2.285031   1.409766   2.215613
     8  C    6.996071   7.458329   6.993289   6.328909   7.533147
     9  C    7.309630   7.464920   6.900376   5.992848   7.563488
    10  C    7.064361   6.988712   6.164359   5.096397   6.694385
    11  C    6.062349   5.816522   4.874335   3.749482   5.388762
    12  N    8.192199   8.014608   7.014933   5.853337   7.367179
    13  C    8.028592   7.666418   6.489566   5.266876   6.686799
    14  N    6.784340   6.342852   5.150114   3.917227   5.401779
    15  C    9.117482   9.181727   7.932217   7.637862   6.956308
    16  C    9.671892   9.490619   8.121768   7.697547   7.124462
    17  C    8.880782   8.522271   7.083062   6.509070   6.194498
    18  C    7.703322   7.347695   5.910000   5.251898   5.169909
    19  N    9.492072   8.916567   7.429271   6.749699   6.591176
    20  C    8.825705   8.104833   6.602575   5.776101   5.943139
    21  N    7.678451   7.062121   5.569786   4.707265   5.000331
    22  Zn   6.432760   5.686579   4.263822   3.096741   4.195258
    23  H    1.094987   2.182624   3.477247   4.542410   4.234214
    24  H    1.096246   2.201880   2.811162   3.525388   3.603129
    25  H    1.097489   2.211684   2.840278   4.024533   3.045295
    26  H    2.179988   1.095326   2.120757   2.791396   3.419731
    27  H    2.183649   1.098473   2.144044   3.380864   2.821482
    28  H    4.033342   3.065958   2.217312   1.078379   3.263633
    29  H    3.298067   2.841276   2.152401   3.189501   1.014576
    30  H    5.262106   4.669494   3.295041   3.261097   2.163366
    31  H    5.950634   6.499733   6.099429   5.579799   6.632217
    32  H    7.474053   8.053756   7.753509   7.169126   8.371830
    33  H    7.596742   8.077789   7.481403   6.807938   7.841499
    34  H    6.958063   7.071710   6.673876   5.801454   7.516496
    35  H    8.401002   8.535635   7.951176   6.985554   8.601209
    36  H    5.037014   4.797944   3.975788   2.948118   4.655031
    37  H    9.115749   8.993808   8.018820   6.866272   8.359160
    38  H    8.902761   8.472491   7.207629   5.977763   7.268281
    39  H    9.018314   9.141334   7.907318   7.500467   7.087551
    40  H    8.221215   8.331167   7.142261   7.001097   6.100440
    41  H    9.927594  10.079565   8.881455   8.661536   7.860907
    42  H    9.981037   9.759159   8.410176   8.107930   7.292063
    43  H   10.637707  10.449317   9.059452   8.536081   8.124357
    44  H    7.057607   6.889234   5.533899   4.953570   4.853358
    45  H   10.415915   9.808631   8.324990   7.674810   7.439127
    46  H    9.308811   8.436367   6.949482   6.058189   6.386454
    47  O    7.516161   6.435714   5.147432   3.906483   5.319975
    48  H    7.523638   6.302005   5.069756   3.961141   5.231613
    49  H    8.202642   7.139994   5.923997   4.622415   6.210880
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349296   0.000000
     8  C    7.268367   6.527332   0.000000
     9  C    7.180209   6.205186   1.553056   0.000000
    10  C    6.106861   5.067079   2.546882   1.505505   0.000000
    11  C    4.784237   3.695629   3.391062   2.637819   1.385797
    12  N    6.554819   5.524509   3.525581   2.563545   1.401614
    13  C    5.706899   4.684535   4.560219   3.702000   2.261461
    14  N    4.487288   3.393027   4.530581   3.767524   2.285436
    15  C    5.994619   6.448289   8.270334   8.667547   7.646279
    16  C    5.991218   6.371460   8.993379   9.142605   7.943597
    17  C    4.939438   5.139265   8.335219   8.280044   6.965185
    18  C    3.901791   3.925965   7.128090   7.036282   5.716584
    19  N    5.267954   5.346303   9.149876   8.879824   7.462838
    20  C    4.585834   4.409730   8.605995   8.160520   6.690420
    21  N    3.645285   3.352788   7.342147   6.965318   5.527199
    22  Zn   3.037140   2.039059   6.265402   5.669709   4.253127
    23  H    5.439611   5.623352   7.621235   7.963585   7.863558
    24  H    4.511937   4.503172   5.936467   6.309330   6.177819
    25  H    4.233066   4.733665   7.356500   7.809761   7.498066
    26  H    4.371541   4.126193   7.374072   7.225877   6.833850
    27  H    4.075179   4.361788   8.547905   8.552256   8.031047
    28  H    3.237900   2.186718   6.022270   5.483362   4.658844
    29  H    2.119035   3.189680   8.228796   8.388887   7.579139
    30  H    1.078261   2.167712   7.812877   7.782708   6.635953
    31  H    6.491479   5.857317   1.096475   2.201278   2.825957
    32  H    8.215178   7.489503   1.095168   2.182779   3.483159
    33  H    7.450529   6.793975   1.096473   2.205247   2.829822
    34  H    7.278201   6.249328   2.176946   1.096250   2.131852
    35  H    8.147182   7.134912   2.181312   1.097887   2.141569
    36  H    4.281295   3.224838   3.600238   3.061786   2.218062
    37  H    7.531960   6.525294   3.770732   2.849703   2.150369
    38  H    6.160180   5.212236   5.503447   4.675536   3.294582
    39  H    6.117334   6.377865   7.390695   7.808879   6.849320
    40  H    5.258991   5.875007   8.094650   8.556566   7.569855
    41  H    6.970130   7.495655   9.027140   9.525986   8.579117
    42  H    6.215639   6.768459   9.930926  10.093002   8.877948
    43  H    6.946688   7.202483   9.372642   9.474793   8.279212
    44  H    3.726872   3.769281   6.284545   6.366265   5.165520
    45  H    6.137204   6.270070  10.116242   9.832182   8.408984
    46  H    5.062721   4.768658   9.240666   8.643323   7.145259
    47  O    4.330980   3.259453   7.655329   6.724136   5.340900
    48  H    4.350652   3.414720   8.426634   7.520790   6.184924
    49  H    5.252577   4.109800   7.727365   6.641825   5.286520
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.206150   0.000000
    13  C    2.212031   1.364559   0.000000
    14  N    1.409302   2.215403   1.349733   0.000000
    15  C    7.139872   7.274469   6.540104   6.429778   0.000000
    16  C    7.345010   7.411032   6.457148   6.383989   1.543759
    17  C    6.242337   6.442004   5.343753   5.165134   2.539463
    18  C    4.908261   5.343345   4.262133   3.898281   3.052031
    19  N    6.676570   6.842486   5.596310   5.434978   3.874965
    20  C    5.802846   6.132543   4.807727   4.509761   4.774857
    21  N    4.581604   5.130241   3.866456   3.379794   4.430938
    22  Zn   3.063964   4.216299   3.075059   2.040733   5.975539
    23  H    6.934551   9.059519   8.976194   7.744541  10.159012
    24  H    5.294256   7.365294   7.338035   6.163823   8.823419
    25  H    6.482832   8.542202   8.309926   7.087645   8.567292
    26  H    5.719731   7.919576   7.655010   6.351125   9.919528
    27  H    6.817954   9.008191   8.574567   7.234249   9.691931
    28  H    3.381254   5.491787   5.030852   3.722564   8.355148
    29  H    6.309401   8.261890   7.594872   6.338087   7.131363
    30  H    5.374620   6.907881   5.956354   4.872860   5.220010
    31  H    3.215902   3.968861   4.754448   4.424516   7.918694
    32  H    4.380446   4.444005   5.569799   5.573542   9.227936
    33  H    3.730374   3.424317   4.436805   4.614659   7.621470
    34  H    2.902969   3.339451   4.337915   4.175763   9.456597
    35  H    3.465077   2.684088   3.999546   4.383015   9.229235
    36  H    1.077299   3.261667   3.236473   2.183689   7.453304
    37  H    3.188158   1.014788   2.120163   3.189796   7.714766
    38  H    3.262465   2.162196   1.078280   2.171349   6.366250
    39  H    6.497402   6.434047   5.826271   5.853784   1.096942
    40  H    6.932614   7.391472   6.666436   6.340517   1.097036
    41  H    8.144842   8.190555   7.523532   7.475759   1.094373
    42  H    8.181493   8.400589   7.394871   7.214882   2.172758
    43  H    7.819809   7.582182   6.656588   6.795593   2.173018
    44  H    4.406073   4.961596   4.082303   3.649524   2.916358
    45  H    7.654694   7.717450   6.465901   6.382428   4.338622
    46  H    6.238063   6.558078   5.196348   4.907363   5.828427
    47  O    4.266915   5.206368   4.075853   3.308187   7.769422
    48  H    5.041524   6.144848   5.037691   4.191299   8.287825
    49  H    4.396943   5.032863   3.973858   3.451051   8.371449
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.504988   0.000000
    18  C    2.638657   1.385090   0.000000
    19  N    2.564085   1.404460   2.207703   0.000000
    20  C    3.702737   2.263062   2.212963   1.364834   0.000000
    21  N    3.769033   2.286171   1.411230   2.215387   1.348331
    22  Zn   5.639058   4.230949   3.021514   4.230753   3.110745
    23  H   10.746284   9.972689   8.798132  10.578469   9.897799
    24  H    9.448750   8.660687   7.417888   9.340780   8.670735
    25  H    9.191967   8.532171   7.450310   9.225280   8.697818
    26  H   10.180773   9.122853   7.889215   9.442198   8.517812
    27  H    9.940132   8.995038   7.912117   9.319812   8.534194
    28  H    8.390706   7.140731   5.839638   7.314539   6.237663
    29  H    7.371954   6.595933   5.702413   7.050253   6.545728
    30  H    5.121835   4.149468   3.315969   4.497921   4.018614
    31  H    8.692052   8.030164   6.778695   8.887105   8.342125
    32  H   10.015941   9.404499   8.208342  10.239323   9.700585
    33  H    8.402026   7.874937   6.770709   8.766763   8.362451
    34  H    9.900795   8.956792   7.655612   9.490184   8.665315
    35  H    9.666588   8.834810   7.663393   9.392878   8.697088
    36  H    7.723852   6.622211   5.243297   7.081576   6.180951
    37  H    7.865361   6.998109   6.014477   7.401044   6.780971
    38  H    6.086455   4.978167   4.110241   5.076636   4.355166
    39  H    2.197345   2.826709   3.010771   4.182826   4.908614
    40  H    2.197628   2.825944   3.034409   4.160712   4.893266
    41  H    2.173706   3.475655   4.133129   4.712684   5.738131
    42  H    1.099648   2.137373   3.338548   2.840608   4.068026
    43  H    1.099624   2.137670   3.316361   2.871800   4.085264
    44  H    3.065099   2.218343   1.077794   3.264049   3.237377
    45  H    2.852183   2.154781   3.190317   1.014940   2.119563
    46  H    4.676908   3.296750   3.263297   2.162839   1.078373
    47  O    7.152105   5.653782   4.718889   5.158150   3.803770
    48  H    7.617044   6.123067   5.264223   5.531790   4.185126
    49  H    7.729755   6.238310   5.336681   5.692590   4.348569
                   21         22         23         24         25
    21  N    0.000000
    22  Zn   2.039902   0.000000
    23  H    8.758876   7.457491   0.000000
    24  H    7.440744   6.124071   1.773044   0.000000
    25  H    7.583108   6.602964   1.767932   1.777288   0.000000
    26  H    7.470390   5.870662   2.501231   2.542413   3.103372
    27  H    7.600821   6.352435   2.504033   3.099874   2.555568
    28  H    5.173768   3.296486   4.835838   3.797952   4.661955
    29  H    5.681709   5.110770   4.185479   3.857245   2.814163
    30  H    3.237162   3.285094   6.306341   5.395725   4.933233
    31  H    7.026443   5.906191   6.583665   4.889252   6.280197
    32  H    8.435458   7.316848   7.974394   6.384686   7.877346
    33  H    7.141838   6.353446   8.293783   6.566261   7.826048
    34  H    7.459732   5.932979   7.510544   5.968670   7.589877
    35  H    7.579991   6.383145   9.036617   7.396878   8.906280
    36  H    4.917038   3.228639   5.884187   4.279496   5.529905
    37  H    5.874047   5.141545   9.960648   8.250378   9.459912
    38  H    3.664790   3.354567   9.882720   8.267915   9.124745
    39  H    4.386439   5.741394  10.057263   8.598382   8.554254
    40  H    4.391936   5.744172   9.245952   7.995223   7.607941
    41  H    5.495227   7.069907  10.941265   9.644792   9.308064
    42  H    4.325657   6.231392  11.039208   9.870483   9.427749
    43  H    4.319026   6.227620  11.717328  10.357708  10.195959
    44  H    2.185495   3.153894   8.143935   6.685058   6.784525
    45  H    3.189257   5.164779  11.496862  10.304576  10.119083
    46  H    2.169255   3.420132  10.353011   9.200725   9.258463
    47  O    3.392886   2.086316   8.429583   7.330196   7.861555
    48  H    3.925000   2.753433   8.393515   7.473091   7.872623
    49  H    4.020093   2.760330   9.082191   7.943994   8.620436
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.757061   0.000000
    28  H    2.817642   3.882294   0.000000
    29  H    3.855199   2.815885   4.220198   0.000000
    30  H    5.412245   4.946650   4.249630   2.560053   0.000000
    31  H    6.485737   7.580071   5.373024   7.276263   7.076723
    32  H    7.906149   9.143735   6.808608   9.029822   8.798837
    33  H    8.105727   9.146452   6.618213   8.505121   7.856088
    34  H    6.693072   8.155510   5.153704   8.352566   8.002104
    35  H    8.260121   9.619673   6.432788   9.441765   8.704149
    36  H    4.675436   5.824814   2.550358   5.566276   5.031879
    37  H    8.882144   9.999588   6.485352   9.239621   7.838060
    38  H    8.504858   9.323637   5.812383   8.153924   6.253981
    39  H    9.801686   9.760928   8.113316   7.371347   5.492487
    40  H    9.130368   8.794469   7.799550   6.185821   4.481369
    41  H   10.857306  10.560578   9.399952   7.947093   6.165593
    42  H   10.512399  10.096751   8.881312   7.421290   5.239867
    43  H   11.091770  10.937052   9.153254   8.421524   6.115331
    44  H    7.452754   7.535697   5.549009   5.373274   3.289261
    45  H   10.347126  10.154772   8.244363   7.841931   5.313037
    46  H    8.764203   8.811750   6.425251   7.024229   4.590973
    47  O    6.370555   6.954845   3.756131   6.249143   4.655694
    48  H    6.229629   6.682836   3.868585   6.108184   4.688904
    49  H    6.963833   7.704821   4.286383   7.162684   5.597082
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.772710   0.000000
    33  H    1.777417   1.772302   0.000000
    34  H    2.535873   2.499649   3.096989   0.000000
    35  H    3.097654   2.497923   2.552384   1.755882   0.000000
    36  H    3.132055   4.500533   4.127880   3.026735   4.044252
    37  H    4.434536   4.550273   3.519739   3.714016   2.572795
    38  H    5.745131   6.500452   5.250905   5.353198   4.833725
    39  H    7.130770   8.332977   6.675934   8.657733   8.308558
    40  H    7.607109   9.042189   7.546754   9.260040   9.228276
    41  H    8.692530   9.934924   8.311554  10.349343  10.052759
    42  H    9.559594  10.953774   9.378731  10.804862  10.663614
    43  H    9.189071  10.382860   8.701827  10.299046   9.888060
    44  H    5.877873   7.344393   5.911191   7.007228   7.050254
    45  H    9.878600  11.203185   9.699682  10.457377  10.304468
    46  H    9.008063  10.327288   9.068362   9.073198   9.143382
    47  O    7.405156   8.636700   7.882580   6.783890   7.302031
    48  H    8.101628   9.389208   8.705974   7.495371   8.143133
    49  H    7.603908   8.673355   7.967717   6.685582   7.095821
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.218588   0.000000
    38  H    4.249744   2.557632   0.000000
    39  H    6.904163   6.802235   5.682746   0.000000
    40  H    7.090461   7.941609   6.643413   1.783934   0.000000
    41  H    8.459738   8.561758   7.322067   1.767133   1.767823
    42  H    8.474140   8.898823   7.030083   3.094220   2.536993
    43  H    8.319710   7.911634   6.141838   2.536423   3.094657
    44  H    4.683524   5.653424   4.158116   2.659558   2.724242
    45  H    8.078971   8.218562   5.852048   4.759834   4.726581
    46  H    6.609693   7.196823   4.685499   5.970702   5.948562
    47  O    4.411662   6.038383   4.152856   7.603028   7.608068
    48  H    5.029873   6.993829   5.123447   8.226138   8.053885
    49  H    4.679567   5.771493   3.978581   8.121766   8.298738
                   41         42         43         44         45
    41  H    0.000000
    42  H    2.490807   0.000000
    43  H    2.491210   1.760527   0.000000
    44  H    3.997580   3.834911   3.788883   0.000000
    45  H    5.010286   2.873507   2.926852   4.221931   0.000000
    46  H    6.765299   4.944688   4.970008   4.250255   2.556941
    47  O    8.851678   7.632176   7.625960   5.111982   5.878312
    48  H    9.360087   7.978848   8.149199   5.703267   6.180809
    49  H    9.447019   8.274129   8.097706   5.727746   6.364492
                   46         47         48         49
    46  H    0.000000
    47  O    3.471450   0.000000
    48  H    3.723527   0.977423   0.000000
    49  H    3.927948   0.977362   1.611939   0.000000
 Stoichiometry    C15H26N6OZn(2+)
 Framework group  C1[X(C15H26N6OZn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.380404   -3.135463    1.851173
      2          6           0       -3.936027   -3.431756    0.392426
      3          6           0       -2.576820   -2.872430    0.081294
      4          6           0       -2.173496   -1.774344   -0.660931
      5          7           0       -1.389977   -3.393898    0.618394
      6          6           0       -0.332974   -2.633289    0.214673
      7          7           0       -0.774438   -1.627391   -0.568832
      8          6           0       -3.148294    3.737027    2.293666
      9          6           0       -3.086387    3.975526    0.760282
     10          6           0       -1.935822    3.258463    0.105632
     11          6           0       -1.738485    1.921075   -0.199136
     12          7           0       -0.745976    3.889606   -0.282243
     13          6           0        0.118670    2.965752   -0.793029
     14          7           0       -0.456985    1.745416   -0.758629
     15          6           0        4.084604   -0.119757    3.393135
     16          6           0        4.871803   -0.326697    2.081387
     17          6           0        3.986828   -0.327727    0.864091
     18          6           0        2.623306   -0.136225    0.713726
     19          7           0        4.460149   -0.547857   -0.439756
     20          6           0        3.419232   -0.489995   -1.320617
     21          7           0        2.276469   -0.239403   -0.650322
     22         30           0        0.338158   -0.065434   -1.261782
     23          1           0       -5.381158   -3.544795    2.024194
     24          1           0       -4.417113   -2.056869    2.043643
     25          1           0       -3.705608   -3.592498    2.586193
     26          1           0       -4.658133   -2.996185   -0.306561
     27          1           0       -3.947266   -4.515836    0.215544
     28          1           0       -2.786656   -1.115344   -1.254778
     29          1           0       -1.330493   -4.215137    1.211179
     30          1           0        0.692580   -2.822717    0.488537
     31          1           0       -3.274347    2.672571    2.524539
     32          1           0       -3.999873    4.278222    2.719475
     33          1           0       -2.238898    4.092103    2.792839
     34          1           0       -4.024149    3.638842    0.303105
     35          1           0       -3.014282    5.052335    0.558694
     36          1           0       -2.416063    1.098149   -0.043399
     37          1           0       -0.561143    4.883881   -0.198280
     38          1           0        1.108344    3.197702   -1.152794
     39          1           0        3.562261    0.844805    3.400860
     40          1           0        3.351569   -0.920077    3.553241
     41          1           0        4.773133   -0.127880    4.243731
     42          1           0        5.422152   -1.277396    2.131504
     43          1           0        5.628845    0.464406    1.980308
     44          1           0        1.893605    0.075076    1.478270
     45          1           0        5.428778   -0.722005   -0.687812
     46          1           0        3.519332   -0.626043   -2.385680
     47          8           0        0.206431   -0.216332   -3.338460
     48          1           0        0.110223   -1.062458   -3.818221
     49          1           0        0.109086    0.544558   -3.944105
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1959319      0.1534745      0.1178026
 Standard basis: LANL2DZ (5D, 7F)
 There are   270 symmetry adapted cartesian basis functions of A   symmetry.
 There are   268 symmetry adapted basis functions of A   symmetry.
   268 basis functions,   693 primitive gaussians,   270 cartesian basis functions
    88 alpha electrons       88 beta electrons
       nuclear repulsion energy      2014.3193977802 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12811 LenP2D=   49814.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   268 RedAO= T EigKep=  1.62D-03  NBF=   268
 NBsUse=   268 1.00D-06 EigRej= -1.00D+00 NBFU=   268
 Initial guess from the checkpoint file:  "crystal_high_re_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999    0.001188   -0.000028   -0.000468 Ang=   0.15 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1056.09084711     A.U. after    8 cycles
            NFock=  8  Conv=0.90D-08     -V/T= 1.9603
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12811 LenP2D=   49814.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000043189   -0.000056741   -0.000088033
      3        6          -0.000116119    0.000232937   -0.000023137
      4        6          -0.000102178   -0.000278038   -0.000143666
      5        7           0.000077348    0.000052302    0.000026321
      6        6          -0.000045597   -0.000111729    0.000160661
      7        7           0.000085179    0.000155660   -0.000045018
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000062302    0.000049497   -0.000076698
     10        6          -0.000282776   -0.000313580    0.000345461
     11        6          -0.000050949    0.000215820   -0.000339186
     12        7           0.000352315   -0.000080527   -0.000072421
     13        6           0.000023898    0.000312127    0.000185056
     14        7          -0.000131448   -0.000321713   -0.000103434
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000009121   -0.000033061    0.000054358
     17        6          -0.000072526   -0.000043119    0.000099335
     18        6           0.000079846   -0.000013206    0.000000792
     19        7          -0.000096385    0.000048787   -0.000070786
     20        6           0.000185684    0.000030861   -0.000007349
     21        7          -0.000155780   -0.000101972   -0.000021348
     22       30          -0.000011507    0.000117211   -0.000247480
     23        1          -0.000013112   -0.000003081    0.000006471
     24        1          -0.000017623   -0.000024998   -0.000015536
     25        1          -0.000000489   -0.000019702   -0.000008226
     26        1          -0.000020635   -0.000035856    0.000031611
     27        1           0.000008036   -0.000011936   -0.000001504
     28        1           0.000040354    0.000109736    0.000078116
     29        1           0.000007953    0.000015964    0.000018761
     30        1           0.000012552   -0.000034985   -0.000089503
     31        1           0.000001885    0.000023804   -0.000007744
     32        1           0.000001731    0.000010752    0.000012025
     33        1           0.000017753    0.000021388    0.000021355
     34        1          -0.000000128   -0.000036266    0.000031724
     35        1          -0.000052165   -0.000001925   -0.000054889
     36        1           0.000026647    0.000000291    0.000152524
     37        1          -0.000002860   -0.000002473   -0.000003229
     38        1          -0.000035870   -0.000064126   -0.000110476
     39        1           0.000001466    0.000008407    0.000018902
     40        1          -0.000004268    0.000006597    0.000001755
     41        1           0.000004228    0.000013810    0.000006914
     42        1           0.000016195    0.000008690   -0.000042424
     43        1          -0.000017318    0.000036628    0.000005783
     44        1           0.000010252    0.000041109    0.000021652
     45        1           0.000006185   -0.000006974    0.000006672
     46        1          -0.000003966   -0.000031699    0.000002135
     47        8           0.000421071    0.000431949    0.000469310
     48        1          -0.000164695   -0.000090659    0.000018564
     49        1          -0.000131551   -0.000209697   -0.000150297
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000469310 RMS     0.000120503

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000374467 RMS     0.000056324
 Search for a local minimum.
 Step number  34 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   18   19   20   21   22
                                                     23   24   25   26   27
                                                     28   29   30   31   32
                                                     33   34
 DE= -5.20D-06 DEPred=-1.22D-06 R= 4.27D+00
 TightC=F SS=  1.41D+00  RLast= 5.74D-02 DXNew= 3.0333D+00 1.7215D-01
 Trust test= 4.27D+00 RLast= 5.74D-02 DXMaxT set to 1.80D+00
 ITU=  1  1  0  1  0  0  0  0  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00001   0.00028   0.00178   0.00195   0.00222
     Eigenvalues ---    0.00231   0.00233   0.00273   0.00715   0.00770
     Eigenvalues ---    0.01188   0.01437   0.01460   0.01644   0.01840
     Eigenvalues ---    0.01853   0.01862   0.01932   0.01984   0.02007
     Eigenvalues ---    0.02048   0.02151   0.02248   0.02264   0.02563
     Eigenvalues ---    0.03005   0.03430   0.04038   0.04045   0.04136
     Eigenvalues ---    0.04222   0.04327   0.04761   0.05079   0.05300
     Eigenvalues ---    0.05310   0.05331   0.05350   0.05368   0.05395
     Eigenvalues ---    0.05543   0.05556   0.05566   0.06027   0.06195
     Eigenvalues ---    0.07219   0.08240   0.09398   0.09428   0.09445
     Eigenvalues ---    0.09596   0.11108   0.11439   0.11665   0.12568
     Eigenvalues ---    0.12895   0.12923   0.13130   0.15962   0.15982
     Eigenvalues ---    0.15989   0.15994   0.15998   0.15998   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16005   0.16008
     Eigenvalues ---    0.16012   0.16016   0.16026   0.16043   0.16107
     Eigenvalues ---    0.16326   0.16413   0.16918   0.20335   0.21503
     Eigenvalues ---    0.22534   0.22576   0.22768   0.22831   0.23408
     Eigenvalues ---    0.23549   0.24541   0.24760   0.24790   0.25330
     Eigenvalues ---    0.27271   0.27442   0.28008   0.28392   0.31858
     Eigenvalues ---    0.32101   0.32241   0.33711   0.33720   0.33763
     Eigenvalues ---    0.33786   0.33843   0.33895   0.34021   0.34025
     Eigenvalues ---    0.34091   0.34104   0.34199   0.34225   0.34253
     Eigenvalues ---    0.34309   0.34569   0.35743   0.36112   0.36198
     Eigenvalues ---    0.36332   0.36351   0.36393   0.39169   0.40007
     Eigenvalues ---    0.40616   0.42700   0.42838   0.43232   0.45416
     Eigenvalues ---    0.45440   0.45522   0.45575   0.45671   0.47051
     Eigenvalues ---    0.48421   0.49504   0.49767   0.53151   0.53947
     Eigenvalues ---    0.54454   0.55145   0.594481000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 Eigenvalue     1 is   8.31D-06 Eigenvector:
                          D56       D54       D52       D55       D53
   1                    0.37721   0.37713   0.37239   0.34038   0.34029
                          D51       D77       D78       D80       D81
   1                    0.33556  -0.13288  -0.13198  -0.13042  -0.12952
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    34   33   32   31   30
 RFO step:  Lambda=-3.55637040D-06.
 DidBck=T Rises=F RFO-DIIS coefs:    0.60548    0.40351   -4.32882    0.00000    4.31984
 Iteration  1 RMS(Cart)=  0.02226115 RMS(Int)=  0.00021049
 Iteration  2 RMS(Cart)=  0.00028648 RMS(Int)=  0.00009285
 New curvilinear step failed, DQL= 6.65D-06 SP=-3.39D-03.
 ITry= 1 IFail=1 DXMaxC= 1.07D-01 DCOld= 1.00D+10 DXMaxT= 1.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02558581 RMS(Int)=  0.00025211
 Iteration  2 RMS(Cart)=  0.00037142 RMS(Int)=  0.00008975
 New curvilinear step failed, DQL= 7.46D-06 SP=-4.56D-04.
 ITry= 2 IFail=1 DXMaxC= 1.25D-01 DCOld= 1.00D+10 DXMaxT= 1.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02895495 RMS(Int)=  0.00030342
 Iteration  2 RMS(Cart)=  0.00047052 RMS(Int)=  0.00008620
 Iteration  3 RMS(Cart)=  0.00000022 RMS(Int)=  0.00008620
 ITry= 3 IFail=0 DXMaxC= 1.44D-01 DCOld= 1.00D+10 DXMaxT= 1.80D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39528  -0.00003   0.00000   0.00000   0.00000  -6.39528
    Y1       -5.00426  -0.00005   0.00000   0.00000   0.00000  -5.00426
    Z1        5.81252  -0.00005   0.00000   0.00000   0.00000   5.81252
    X8       -3.86642   0.00000   0.00000   0.00000   0.00000  -3.86642
    Y8        7.95290   0.00003   0.00000   0.00000   0.00000   7.95290
    Z8        5.10348   0.00003   0.00000   0.00000   0.00000   5.10348
   X15        9.87691   0.00000   0.00000   0.00000   0.00000   9.87691
   Y15        0.52826   0.00004   0.00000   0.00000   0.00000   0.52826
   Z15        4.60239   0.00008   0.00000   0.00000   0.00000   4.60239
    R1        2.93559   0.00004  -0.00036   0.00025  -0.00019   2.93540
    R2        2.06923   0.00001  -0.00001   0.00001   0.00001   2.06923
    R3        2.07161  -0.00003  -0.00011   0.00006   0.00000   2.07160
    R4        2.07395   0.00000   0.00013  -0.00007   0.00002   2.07398
    R5        2.83905   0.00000   0.00008  -0.00005   0.00002   2.83908
    R6        2.06987  -0.00001  -0.00010   0.00005  -0.00006   2.06981
    R7        2.07581   0.00001   0.00028  -0.00016   0.00015   2.07597
    R8        2.61805  -0.00005  -0.00011   0.00008   0.00003   2.61807
    R9        2.65169   0.00007   0.00037  -0.00028   0.00011   2.65180
   R10        2.66407   0.00009   0.00070  -0.00034   0.00046   2.66453
   R11        2.03784   0.00000   0.00004  -0.00002   0.00002   2.03787
   R12        2.57639  -0.00008  -0.00038   0.00021  -0.00027   2.57612
   R13        1.91727   0.00000  -0.00004   0.00003  -0.00002   1.91725
   R14        2.54980   0.00006   0.00024  -0.00012   0.00014   2.54994
   R15        2.03762   0.00001   0.00009  -0.00004   0.00005   2.03767
   R16        3.85326  -0.00004   0.00152  -0.00075   0.00095   3.85421
   R17        2.93485   0.00000  -0.00136   0.00063  -0.00091   2.93394
   R18        2.07204  -0.00003   0.00014  -0.00006   0.00022   2.07225
   R19        2.06957   0.00001  -0.00004   0.00001  -0.00018   2.06939
   R20        2.07203   0.00003  -0.00020   0.00018   0.00000   2.07203
   R21        2.84499  -0.00006   0.00100  -0.00073   0.00056   2.84555
   R22        2.07161   0.00001   0.00080  -0.00042   0.00046   2.07208
   R23        2.07471   0.00001  -0.00006   0.00010   0.00002   2.07473
   R24        2.61878  -0.00015   0.00005  -0.00012   0.00011   2.61889
   R25        2.64867   0.00026   0.00060  -0.00016   0.00045   2.64911
   R26        2.66319   0.00001  -0.00006   0.00013   0.00018   2.66338
   R27        2.03580   0.00004   0.00015  -0.00010   0.00007   2.03587
   R28        2.57864  -0.00018  -0.00067   0.00031  -0.00046   2.57819
   R29        1.91767   0.00000  -0.00001   0.00000  -0.00001   1.91766
   R30        2.55063   0.00009   0.00023  -0.00017   0.00010   2.55073
   R31        2.03765   0.00002   0.00002   0.00000   0.00002   2.03767
   R32        3.85643  -0.00019  -0.00301   0.00143  -0.00171   3.85472
   R33        2.91728  -0.00005  -0.00021   0.00010  -0.00020   2.91708
   R34        2.07292   0.00001   0.00012  -0.00005   0.00018   2.07310
   R35        2.07310   0.00000  -0.00008   0.00003  -0.00008   2.07302
   R36        2.06806   0.00001   0.00004  -0.00002  -0.00002   2.06804
   R37        2.84402  -0.00001   0.00001   0.00000   0.00005   2.84407
   R38        2.07803   0.00000  -0.00009   0.00004  -0.00006   2.07797
   R39        2.07799   0.00001   0.00009  -0.00003   0.00007   2.07805
   R40        2.61744  -0.00006  -0.00016   0.00010   0.00004   2.61749
   R41        2.65404   0.00002   0.00004  -0.00003  -0.00002   2.65402
   R42        2.66684   0.00007   0.00015  -0.00006   0.00018   2.66702
   R43        2.03673   0.00002   0.00005  -0.00003   0.00003   2.03676
   R44        2.57916  -0.00010  -0.00031   0.00014  -0.00026   2.57890
   R45        1.91796   0.00000  -0.00001   0.00001   0.00000   1.91795
   R46        2.54798   0.00008   0.00022  -0.00011   0.00013   2.54811
   R47        2.03783   0.00000   0.00000   0.00000   0.00000   2.03783
   R48        3.85486  -0.00003  -0.00069   0.00026  -0.00041   3.85445
   R49        3.94256  -0.00037  -0.00496   0.00239  -0.00304   3.93952
   R50        1.84706   0.00011   0.00057  -0.00024   0.00038   1.84744
   R51        1.84695  -0.00003  -0.00002   0.00001  -0.00001   1.84694
    A1        1.91614   0.00000  -0.00010   0.00003  -0.00007   1.91607
    A2        1.94132  -0.00001   0.00041  -0.00020   0.00023   1.94155
    A3        1.95367  -0.00002   0.00048  -0.00030   0.00028   1.95395
    A4        1.88542   0.00000  -0.00009   0.00004  -0.00010   1.88532
    A5        1.87595   0.00000  -0.00105   0.00055  -0.00058   1.87537
    A6        1.88887   0.00002   0.00028  -0.00009   0.00021   1.88907
    A7        1.96304  -0.00001   0.00187  -0.00126   0.00086   1.96390
    A8        1.91221  -0.00002   0.00014  -0.00007   0.00014   1.91235
    A9        1.91401   0.00000  -0.00051   0.00028  -0.00033   1.91368
   A10        1.89255   0.00004  -0.00039   0.00028  -0.00016   1.89239
   A11        1.92125  -0.00001  -0.00087   0.00061  -0.00037   1.92088
   A12        1.85766  -0.00001  -0.00037   0.00023  -0.00019   1.85747
   A13        2.30422   0.00018   0.00165  -0.00105   0.00094   2.30517
   A14        2.15028  -0.00016  -0.00118   0.00072  -0.00072   2.14956
   A15        1.82697  -0.00001  -0.00007   0.00005   0.00000   1.82697
   A16        1.91403   0.00000   0.00002  -0.00002  -0.00005   1.91398
   A17        2.23174   0.00005   0.00078  -0.00039   0.00050   2.23224
   A18        2.13714  -0.00004  -0.00068   0.00034  -0.00037   2.13677
   A19        1.91248   0.00004   0.00014  -0.00007   0.00009   1.91257
   A20        2.18222  -0.00001   0.00009   0.00000   0.00009   2.18231
   A21        2.18847  -0.00002  -0.00022   0.00006  -0.00018   2.18829
   A22        1.91155  -0.00001   0.00013  -0.00006   0.00012   1.91167
   A23        2.17022   0.00004   0.00029  -0.00017   0.00014   2.17036
   A24        2.20141  -0.00003  -0.00043   0.00023  -0.00026   2.20115
   A25        1.85972  -0.00002  -0.00023   0.00009  -0.00016   1.85956
   A26        2.21323  -0.00002   0.00115  -0.00080   0.00080   2.21402
   A27        2.20170   0.00004   0.00037  -0.00040  -0.00013   2.20157
   A28        1.94074   0.00000   0.00077  -0.00037   0.00043   1.94117
   A29        1.91664   0.00001   0.00023  -0.00019   0.00017   1.91681
   A30        1.94625   0.00002  -0.00068   0.00060  -0.00021   1.94604
   A31        1.88439   0.00000  -0.00153   0.00087  -0.00083   1.88356
   A32        1.89006   0.00000   0.00044  -0.00036   0.00004   1.89010
   A33        1.88376  -0.00002   0.00074  -0.00054   0.00037   1.88412
   A34        1.96779   0.00001   0.00116  -0.00044   0.00120   1.96899
   A35        1.90762   0.00000  -0.00048   0.00031  -0.00031   1.90731
   A36        1.91190   0.00001  -0.00039   0.00038  -0.00024   1.91166
   A37        1.90300  -0.00001   0.00183  -0.00136   0.00064   1.90364
   A38        1.91465   0.00000  -0.00172   0.00096  -0.00105   1.91360
   A39        1.85546  -0.00001  -0.00049   0.00017  -0.00032   1.85514
   A40        2.29710   0.00014   0.00227  -0.00107   0.00166   2.29876
   A41        2.15872  -0.00008  -0.00149   0.00060  -0.00114   2.15758
   A42        1.82639  -0.00006  -0.00040   0.00021  -0.00026   1.82613
   A43        1.91461   0.00005   0.00011  -0.00001   0.00009   1.91470
   A44        2.23425  -0.00009   0.00054  -0.00046   0.00018   2.23443
   A45        2.13424   0.00003  -0.00070   0.00049  -0.00030   2.13394
   A46        1.91413   0.00003   0.00034  -0.00026   0.00017   1.91430
   A47        2.18086  -0.00001  -0.00059   0.00044  -0.00026   2.18060
   A48        2.18819  -0.00001   0.00025  -0.00018   0.00009   2.18827
   A49        1.90958  -0.00002  -0.00013   0.00018   0.00009   1.90967
   A50        2.16618   0.00009   0.00053  -0.00028   0.00027   2.16645
   A51        2.20737  -0.00007  -0.00038   0.00010  -0.00034   2.20703
   A52        1.86006   0.00000   0.00007  -0.00012  -0.00008   1.85997
   A53        2.16855   0.00005  -0.00077   0.00042  -0.00011   2.16844
   A54        2.25212  -0.00004   0.00044  -0.00013   0.00009   2.25221
   A55        1.94623   0.00002   0.00019  -0.00008   0.00009   1.94632
   A56        1.94652   0.00000   0.00001   0.00001   0.00004   1.94656
   A57        1.91624   0.00000   0.00010  -0.00006   0.00010   1.91635
   A58        1.89893  -0.00001  -0.00009   0.00002  -0.00013   1.89881
   A59        1.87616  -0.00002  -0.00070   0.00029  -0.00050   1.87566
   A60        1.87711   0.00000   0.00048  -0.00018   0.00038   1.87749
   A61        1.96874   0.00000   0.00000   0.00001   0.00015   1.96889
   A62        1.90961   0.00002   0.00079  -0.00036   0.00040   1.91002
   A63        1.90999   0.00000  -0.00059   0.00027  -0.00037   1.90962
   A64        1.90770  -0.00001   0.00023  -0.00012   0.00009   1.90779
   A65        1.90813  -0.00001  -0.00053   0.00026  -0.00036   1.90778
   A66        1.85627   0.00000   0.00011  -0.00006   0.00008   1.85635
   A67        2.30041   0.00005   0.00037  -0.00019   0.00040   2.30082
   A68        2.15655  -0.00005  -0.00034   0.00017  -0.00039   2.15616
   A69        1.82622   0.00000  -0.00003   0.00002  -0.00001   1.82621
   A70        1.91427   0.00000   0.00004  -0.00005  -0.00004   1.91423
   A71        2.23520  -0.00002  -0.00034   0.00022  -0.00014   2.23506
   A72        2.13363   0.00002   0.00029  -0.00016   0.00018   2.13381
   A73        1.91292   0.00003   0.00011  -0.00004   0.00009   1.91302
   A74        2.18392  -0.00002  -0.00018   0.00010  -0.00011   2.18381
   A75        2.18634  -0.00001   0.00007  -0.00006   0.00001   2.18636
   A76        1.91073   0.00000   0.00001  -0.00002   0.00005   1.91078
   A77        2.16674   0.00000   0.00016  -0.00005   0.00009   2.16683
   A78        2.20572   0.00000  -0.00017   0.00006  -0.00014   2.20558
   A79        1.86064  -0.00004  -0.00013   0.00009  -0.00009   1.86055
   A80        2.11416  -0.00001   0.00069  -0.00037   0.00070   2.11486
   A81        2.30793   0.00005  -0.00043   0.00017  -0.00056   2.30737
   A82        1.96420  -0.00006  -0.00017  -0.00040  -0.00029   1.96391
   A83        1.92973   0.00002  -0.00098   0.00106  -0.00032   1.92940
   A84        1.82184  -0.00005  -0.01328   0.00531  -0.00896   1.81288
   A85        1.95196   0.00005   0.00574  -0.00346   0.00320   1.95516
   A86        1.85980   0.00003   0.01167  -0.00421   0.00806   1.86786
   A87        1.93071   0.00001  -0.00414   0.00220  -0.00233   1.92837
   A88        2.16205  -0.00020  -0.01628   0.00669  -0.01088   2.15117
   A89        2.17340   0.00035   0.01686  -0.00687   0.01141   2.18481
   A90        1.93903  -0.00016  -0.00257   0.00119  -0.00158   1.93746
    D1        3.12310   0.00002  -0.00462   0.00234  -0.00276   3.12033
    D2        1.01691  -0.00002  -0.00546   0.00286  -0.00323   1.01368
    D3       -1.01602   0.00000  -0.00480   0.00246  -0.00289  -1.01890
    D4        1.03726   0.00003  -0.00471   0.00239  -0.00275   1.03451
    D5       -1.06893  -0.00001  -0.00555   0.00291  -0.00321  -1.07214
    D6       -3.10186   0.00000  -0.00489   0.00251  -0.00287  -3.10472
    D7       -1.07822   0.00002  -0.00569   0.00286  -0.00336  -1.08159
    D8        3.09877  -0.00002  -0.00654   0.00338  -0.00383   3.09495
    D9        1.06585  -0.00001  -0.00588   0.00298  -0.00349   1.06236
   D10       -1.83504  -0.00001  -0.04661   0.02651  -0.02549  -1.86053
   D11        1.23344   0.00000  -0.03705   0.02063  -0.02062   1.21282
   D12        0.28241  -0.00001  -0.04549   0.02581  -0.02487   0.25754
   D13       -2.93229   0.00001  -0.03593   0.01993  -0.02000  -2.95229
   D14        2.30814   0.00000  -0.04664   0.02658  -0.02540   2.28275
   D15       -0.90656   0.00002  -0.03708   0.02071  -0.02053  -0.92708
   D16        3.07154   0.00001   0.00854  -0.00540   0.00423   3.07577
   D17       -0.09524   0.00007   0.01513  -0.00849   0.00832  -0.08691
   D18       -0.00683   0.00000   0.00031  -0.00036   0.00005  -0.00678
   D19        3.10957   0.00006   0.00690  -0.00344   0.00415   3.11372
   D20       -3.08156  -0.00005  -0.00776   0.00490  -0.00388  -3.08544
   D21        0.06647  -0.00002  -0.00956   0.00595  -0.00482   0.06165
   D22        0.00391  -0.00002  -0.00036   0.00034  -0.00010   0.00381
   D23       -3.13124   0.00001  -0.00216   0.00139  -0.00104  -3.13229
   D24        0.00734   0.00002  -0.00015   0.00025   0.00002   0.00735
   D25       -3.00037   0.00000  -0.01111   0.00894  -0.00399  -3.00436
   D26       -3.11069  -0.00004  -0.00633   0.00314  -0.00383  -3.11452
   D27        0.16478  -0.00005  -0.01729   0.01184  -0.00783   0.15695
   D28        0.00057   0.00004   0.00029  -0.00020   0.00012   0.00068
   D29       -3.13961   0.00005   0.00162  -0.00097   0.00087  -3.13873
   D30        3.13569   0.00001   0.00210  -0.00126   0.00106   3.13675
   D31       -0.00448   0.00002   0.00343  -0.00203   0.00182  -0.00267
   D32       -0.00476  -0.00004  -0.00009  -0.00003  -0.00008  -0.00484
   D33        3.00410  -0.00002   0.01083  -0.00869   0.00398   3.00808
   D34        3.13538  -0.00005  -0.00145   0.00076  -0.00085   3.13453
   D35       -0.13895  -0.00003   0.00947  -0.00790   0.00321  -0.13574
   D36        0.81395  -0.00001  -0.00617   0.00134  -0.00525   0.80870
   D37        3.01074   0.00003   0.00054  -0.00272  -0.00149   3.00925
   D38       -1.19579   0.00002  -0.01221   0.00344  -0.00947  -1.20526
   D39       -2.16852  -0.00002  -0.01917   0.01165  -0.01003  -2.17855
   D40        0.02827   0.00001  -0.01246   0.00759  -0.00627   0.02200
   D41        2.10492   0.00000  -0.02520   0.01374  -0.01424   2.09068
   D42       -1.05678   0.00000  -0.00115   0.00100  -0.00030  -1.05708
   D43        1.06262   0.00000   0.00162  -0.00081   0.00110   1.06372
   D44        3.08906   0.00000   0.00054  -0.00022   0.00041   3.08947
   D45       -3.14129   0.00000   0.00011   0.00027   0.00035  -3.14094
   D46       -1.02189   0.00000   0.00289  -0.00153   0.00174  -1.02015
   D47        1.00456   0.00000   0.00181  -0.00094   0.00105   1.00560
   D48        1.05467   0.00001  -0.00053   0.00069  -0.00009   1.05458
   D49       -3.10912   0.00001   0.00225  -0.00111   0.00131  -3.10781
   D50       -1.08267   0.00000   0.00117  -0.00052   0.00061  -1.08206
   D51        1.30341   0.00006  -0.10551   0.06637  -0.05232   1.25109
   D52       -1.78320   0.00005  -0.11911   0.07378  -0.06008  -1.84327
   D53       -0.81861   0.00006  -0.10697   0.06723  -0.05317  -0.87178
   D54        2.37797   0.00004  -0.12058   0.07463  -0.06093   2.31704
   D55       -2.84398   0.00007  -0.10646   0.06726  -0.05257  -2.89655
   D56        0.35260   0.00006  -0.12006   0.07467  -0.06032   0.29228
   D57       -3.09370  -0.00001  -0.01169   0.00644  -0.00668  -3.10039
   D58        0.03422  -0.00008  -0.01547   0.00802  -0.00906   0.02516
   D59        0.00061   0.00000  -0.00001   0.00009  -0.00005   0.00056
   D60        3.12854  -0.00007  -0.00380   0.00167  -0.00243   3.12611
   D61        3.09799   0.00002   0.01038  -0.00567   0.00600   3.10399
   D62       -0.04820   0.00000   0.01098  -0.00620   0.00610  -0.04210
   D63       -0.00113   0.00001  -0.00019   0.00009  -0.00004  -0.00117
   D64        3.13587  -0.00002   0.00041  -0.00044   0.00006   3.13592
   D65        0.00012  -0.00001   0.00021  -0.00025   0.00012   0.00024
   D66        3.07228  -0.00004  -0.00336   0.00218  -0.00142   3.07086
   D67       -3.12874   0.00005   0.00372  -0.00171   0.00233  -3.12641
   D68       -0.05658   0.00003   0.00015   0.00072   0.00079  -0.05579
   D69        0.00125  -0.00002   0.00033  -0.00025   0.00012   0.00138
   D70       -3.12995  -0.00004  -0.00124   0.00029  -0.00109  -3.13104
   D71       -3.13572   0.00001  -0.00027   0.00028   0.00002  -3.13569
   D72        0.01626  -0.00002  -0.00184   0.00082  -0.00119   0.01507
   D73       -0.00083   0.00002  -0.00033   0.00030  -0.00015  -0.00098
   D74       -3.06853   0.00004   0.00353  -0.00231   0.00150  -3.06702
   D75        3.13007   0.00004   0.00129  -0.00026   0.00110   3.13117
   D76        0.06237   0.00007   0.00515  -0.00287   0.00276   0.06513
   D77       -0.17843   0.00007   0.04918  -0.02884   0.02600  -0.15243
   D78       -2.36314   0.00005   0.04606  -0.02721   0.02413  -2.33901
   D79        1.80825  -0.00001   0.04002  -0.02515   0.01984   1.82809
   D80        2.87745   0.00004   0.04475  -0.02583   0.02408   2.90153
   D81        0.69274   0.00002   0.04163  -0.02420   0.02222   0.71496
   D82       -1.41905  -0.00004   0.03558  -0.02215   0.01793  -1.40113
   D83       -1.06464   0.00000  -0.00131   0.00049  -0.00093  -1.06557
   D84        3.09110   0.00000  -0.00217   0.00090  -0.00144   3.08966
   D85        1.06362  -0.00001  -0.00241   0.00102  -0.00155   1.06207
   D86        1.06222   0.00000  -0.00128   0.00046  -0.00100   1.06122
   D87       -1.06522   0.00000  -0.00214   0.00087  -0.00150  -1.06673
   D88       -3.09270  -0.00001  -0.00238   0.00100  -0.00162  -3.09432
   D89        3.14107   0.00001  -0.00062   0.00021  -0.00043   3.14064
   D90        1.01362   0.00001  -0.00147   0.00062  -0.00093   1.01269
   D91       -1.01385   0.00000  -0.00172   0.00074  -0.00105  -1.01490
   D92        0.04154   0.00003   0.02891  -0.01210   0.01931   0.06085
   D93       -3.09847   0.00001   0.02602  -0.01072   0.01754  -3.08093
   D94        2.17006   0.00005   0.03009  -0.01264   0.01999   2.19006
   D95       -0.96995   0.00003   0.02719  -0.01127   0.01822  -0.95173
   D96       -2.08777   0.00004   0.03005  -0.01263   0.01994  -2.06783
   D97        1.05540   0.00002   0.02716  -0.01126   0.01817   1.07357
   D98       -3.13900   0.00000  -0.00222   0.00117  -0.00121  -3.14022
   D99        0.01649   0.00001  -0.00143   0.00042  -0.00109   0.01540
   D100       0.00123   0.00001   0.00027  -0.00001   0.00031   0.00154
   D101      -3.12646   0.00003   0.00106  -0.00076   0.00043  -3.12603
   D102       3.13921  -0.00001   0.00190  -0.00101   0.00102   3.14023
   D103      -0.00370   0.00001   0.00315  -0.00169   0.00178  -0.00192
   D104      -0.00117  -0.00002  -0.00033   0.00004  -0.00034  -0.00151
   D105       3.13910   0.00000   0.00093  -0.00063   0.00042   3.13953
   D106      -0.00086   0.00000  -0.00012  -0.00002  -0.00017  -0.00103
   D107       3.11195   0.00001   0.00455  -0.00377   0.00144   3.11339
   D108       3.12779  -0.00002  -0.00086   0.00068  -0.00029   3.12750
   D109      -0.04259   0.00000   0.00381  -0.00307   0.00132  -0.04126
   D110       0.00068   0.00002   0.00027  -0.00006   0.00025   0.00092
   D111       3.14130   0.00002   0.00224  -0.00098   0.00149  -3.14039
   D112      -3.13959   0.00000  -0.00099   0.00061  -0.00051  -3.14011
   D113       0.00103   0.00000   0.00098  -0.00030   0.00073   0.00176
   D114       0.00011  -0.00001  -0.00010   0.00005  -0.00005   0.00006
   D115      -3.10821  -0.00002  -0.00551   0.00439  -0.00194  -3.11015
   D116      -3.14049  -0.00001  -0.00212   0.00099  -0.00133   3.14137
   D117       0.03438  -0.00002  -0.00753   0.00534  -0.00322   0.03116
   D118      -1.16007   0.00000  -0.00040  -0.00481  -0.00427  -1.16434
   D119       1.04357  -0.00003   0.00299  -0.00715  -0.00247   1.04110
   D120       3.11372   0.00005   0.01869  -0.01322   0.00820   3.12192
   D121       1.94426   0.00001   0.00565  -0.00967  -0.00217   1.94209
   D122      -2.13528  -0.00002   0.00904  -0.01200  -0.00037  -2.13565
   D123      -0.06513   0.00006   0.02474  -0.01808   0.01030  -0.05483
   D124      -0.54313   0.00005   0.04577  -0.00876   0.03894  -0.50419
   D125       2.44438  -0.00007   0.02947   0.00022   0.02982   2.47420
   D126      -2.62500   0.00013   0.04714  -0.00894   0.03995  -2.58506
   D127       0.36251   0.00002   0.03084   0.00004   0.03083   0.39334
   D128       1.53285   0.00004   0.03518  -0.00338   0.03234   1.56519
   D129      -1.76283  -0.00007   0.01889   0.00561   0.02322  -1.73960
         Item               Value     Threshold  Converged?
 Maximum Force            0.000374     0.000450     YES
 RMS     Force            0.000057     0.000300     YES
 Maximum Displacement     0.143565     0.001800     NO 
 RMS     Displacement     0.028875     0.001200     NO 
 Predicted change in Energy=-5.333523D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384237   -2.648138    3.075852
      2          6           0       -3.297101   -3.025338    1.571519
      3          6           0       -2.038564   -2.521593    0.923864
      4          6           0       -1.803168   -1.488688    0.031060
      5          7           0       -0.766117   -3.036303    1.215623
      6          6           0        0.179228   -2.334284    0.528690
      7          7           0       -0.418118   -1.373354   -0.206563
      8          6           0       -2.046020    4.208494    2.700645
      9          6           0       -2.304086    4.373671    1.178604
     10          6           0       -1.345287    3.576956    0.333984
     11          6           0       -1.228695    2.214730    0.107404
     12          7           0       -0.286419    4.147548   -0.386020
     13          6           0        0.426517    3.165915   -1.010104
     14          7           0       -0.123323    1.965288   -0.730648
     15          6           0        5.226633    0.279546    2.435482
     16          6           0        5.695753   -0.024577    0.996630
     17          6           0        4.557397   -0.096636    0.014783
     18          6           0        3.197086    0.120086    0.160123
     19          7           0        4.720924   -0.429536   -1.339806
     20          6           0        3.508208   -0.411637   -1.965423
     21          7           0        2.549240   -0.078797   -1.077854
     22         30           0        0.525063    0.102664   -1.251353
     23          1           0       -4.325442   -3.017137    3.496536
     24          1           0       -3.353509   -1.561223    3.215228
     25          1           0       -2.566895   -3.092313    3.658235
     26          1           0       -4.154617   -2.602647    1.037038
     27          1           0       -3.368044   -4.115859    1.459476
     28          1           0       -2.527822   -0.853600   -0.453160
     29          1           0       -0.581789   -3.815295    1.838952
     30          1           0        1.238131   -2.532213    0.576160
     31          1           0       -2.156522    3.162486    3.010750
     32          1           0       -2.768361    4.805888    3.266801
     33          1           0       -1.039464    4.544742    2.976387
     34          1           0       -3.329432    4.060144    0.949108
     35          1           0       -2.239036    5.435824    0.908455
     36          1           0       -1.846180    1.422093    0.496110
     37          1           0       -0.086569    5.141190   -0.436211
     38          1           0        1.297379    3.345393   -1.620102
     39          1           0        4.717193    1.249230    2.496079
     40          1           0        4.551139   -0.498666    2.811637
     41          1           0        6.090379    0.319782    3.106264
     42          1           0        6.246834   -0.976062    0.984864
     43          1           0        6.406793    0.749241    0.672779
     44          1           0        2.661745    0.410018    1.049516
     45          1           0        5.606500   -0.649152   -1.784353
     46          1           0        3.362940   -0.633460   -3.010690
     47          8           0       -0.070297   -0.221751   -3.222721
     48          1           0       -0.303996   -1.103686   -3.573894
     49          1           0       -0.277123    0.479654   -3.871168
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553348   0.000000
     3  C    2.541240   1.502375   0.000000
     4  C    3.621445   2.639345   1.385426   0.000000
     5  N    3.235069   2.555907   1.403271   2.207663   0.000000
     6  C    4.391448   3.694578   2.260498   2.211914   1.363226
     7  N    4.604040   3.765524   2.285206   1.410011   2.215652
     8  C    6.996071   7.427547   6.960681   6.296312   7.505366
     9  C    7.353371   7.475680   6.905075   5.994583   7.567987
    10  C    7.101194   6.995095   6.166109   5.095308   6.696858
    11  C    6.091430   5.820674   4.873936   3.748486   5.386601
    12  N    8.231790   8.021624   7.018778   5.851635   7.375844
    13  C    8.063504   7.672139   6.493428   5.265059   6.696547
    14  N    6.812246   6.346589   5.151472   3.915614   5.405281
    15  C    9.117482   9.182741   7.931864   7.637146   6.956721
    16  C    9.677420   9.497709   8.127733   7.701283   7.132616
    17  C    8.885373   8.526070   7.086152   6.511134   6.198666
    18  C    7.712221   7.352564   5.913865   5.254270   5.175312
    19  N    9.492832   8.916430   7.429104   6.750174   6.590377
    20  C    8.827354   8.102692   6.600498   5.775525   5.939510
    21  N    7.685111   7.062647   5.569746   4.707540   4.999847
    22  Zn   6.447808   5.688755   4.265030   3.098006   4.195977
    23  H    1.094990   2.182486   3.477646   4.550555   4.227497
    24  H    1.096245   2.201952   2.811004   3.542280   3.587322
    25  H    1.097501   2.211802   2.842822   4.038724   3.035176
    26  H    2.179981   1.095295   2.120627   2.789661   3.420801
    27  H    2.183378   1.098555   2.143847   3.375091   2.827531
    28  H    4.050647   3.067175   2.217605   1.078392   3.263837
    29  H    3.278092   2.840505   2.152497   3.189567   1.014566
    30  H    5.256252   4.669287   3.295109   3.261224   2.163338
    31  H    5.939265   6.454570   6.056217   5.535055   6.601567
    32  H    7.481862   8.030046   7.727479   7.143060   8.349626
    33  H    7.566067   8.023509   7.425911   6.757254   7.787634
    34  H    7.037549   7.112841   6.707179   5.827678   7.549912
    35  H    8.447457   8.552801   7.959957   6.993473   8.604694
    36  H    5.058405   4.800137   3.971479   2.948011   4.643439
    37  H    9.158757   9.001704   8.023611   6.864425   8.370288
    38  H    8.938228   8.478319   7.212614   5.975622   7.281853
    39  H    9.008816   9.129931   7.895012   7.489167   7.076160
    40  H    8.225584   8.337675   7.147035   7.006353   6.104103
    41  H    9.928636  10.083157   8.883468   8.662305   7.864437
    42  H    9.996279   9.779079   8.428536   8.122504   7.312956
    43  H   10.638665  10.450872   9.060103   8.533674   8.128694
    44  H    7.071934   6.897971   5.541032   4.957599   4.863636
    45  H   10.413976   9.807255   8.323910   7.674876   7.436975
    46  H    9.307487   8.430532   6.944207   6.055768   6.378439
    47  O    7.519413   6.423169   5.133957   3.898084   5.301392
    48  H    7.489482   6.255134   5.024840   3.923192   5.185368
    49  H    8.227899   7.143394   5.924735   4.629315   6.202943
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349372   0.000000
     8  C    7.244105   6.500689   0.000000
     9  C    7.182332   6.205148   1.552575   0.000000
    10  C    6.107767   5.065314   2.547735   1.505800   0.000000
    11  C    4.780508   3.691877   3.371649   2.639122   1.385855
    12  N    6.562596   5.525388   3.553507   2.563232   1.401849
    13  C    5.716750   4.686582   4.579309   3.702069   2.261596
    14  N    4.490411   3.392359   4.527970   3.768459   2.285632
    15  C    5.995353   6.447922   8.270334   8.663332   7.647178
    16  C    5.998813   6.375444   8.986523   9.130997   7.936395
    17  C    4.943636   5.141474   8.327852   8.271522   6.959802
    18  C    3.907332   3.928679   7.117548   7.028028   5.710808
    19  N    5.267480   5.346474   9.144840   8.874905   7.460057
    20  C    4.582497   4.408460   8.600422   8.158850   6.689735
    21  N    3.644882   3.352646   7.333099   6.962101   5.524957
    22  Zn   3.037577   2.039560   6.251927   5.670121   4.252317
    23  H    5.437504   5.628690   7.618330   8.005169   7.897159
    24  H    4.505035   4.512258   5.938347   6.361768   6.223778
    25  H    4.232003   4.744336   7.381740   7.871376   7.551299
    26  H    4.371802   4.125425   7.321572   7.218969   6.824523
    27  H    4.077194   4.358794   8.519572   8.560550   8.033535
    28  H    3.237990   2.186734   5.983596   5.480608   4.652721
    29  H    2.118803   3.189670   8.201688   8.394136   7.582429
    30  H    1.078288   2.167664   7.793345   7.784695   6.637367
    31  H    6.467676   5.826405   1.096590   2.201250   2.827537
    32  H    8.195583   7.467994   1.095075   2.182414   3.483796
    33  H    7.402529   6.748415   1.096472   2.204667   2.830624
    34  H    7.305899   6.271701   2.176474   1.096496   2.132764
    35  H    8.146582   7.136099   2.180719   1.097898   2.141073
    36  H    4.267752   3.216775   3.558643   3.063868   2.218246
    37  H    7.542174   6.527017   3.814346   2.848525   2.150441
    38  H    6.174650   5.216090   5.531014   4.675538   3.294807
    39  H    6.107807   6.368174   7.385129   7.797193   6.844459
    40  H    5.262599   5.879467   8.105072   8.567414   7.584016
    41  H    6.973497   7.496804   9.027048   9.519292   8.578103
    42  H    6.234477   6.782251   9.929499  10.088380   8.876594
    43  H    6.950644   7.201254   9.355678   9.448374   8.258662
    44  H    3.737024   3.774084   6.270382   6.355051   5.157304
    45  H    6.135562   6.269762  10.113011   9.827779   8.406823
    46  H    5.055298   4.765183   9.236921   8.645040   7.147156
    47  O    4.312557   3.247211   7.656162   6.743840   5.357791
    48  H    4.310345   3.380039   8.403794   7.522502   6.185807
    49  H    5.242638   4.108874   7.760281   6.691199   5.330811
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.206159   0.000000
    13  C    2.212082   1.364318   0.000000
    14  N    1.409397   2.215316   1.349787   0.000000
    15  C    7.129947   7.301785   6.576040   6.441128   0.000000
    16  C    7.331657   7.423256   6.478508   6.387855   1.543651
    17  C    6.231361   6.452619   5.362723   5.168785   2.539522
    18  C    4.896718   5.352899   4.280485   3.901712   3.053154
    19  N    6.669672   6.850758   5.610516   5.438104   3.874447
    20  C    5.799368   6.138394   4.817502   4.512478   4.774797
    21  N    4.575795   5.136301   3.877976   3.382518   4.431746
    22  Zn   3.063120   4.215256   3.074316   2.039829   5.977357
    23  H    6.960495   9.095090   9.006723   7.768620  10.160517
    24  H    5.332094   7.413913   7.381590   6.200027   8.809954
    25  H    6.524100   8.600707   8.361778   7.128301   8.579257
    26  H    5.712474   7.909057   7.645514   6.343665   9.913150
    27  H    6.817717   9.010336   8.574482   7.232234   9.702610
    28  H    3.378847   5.480864   5.019442   3.715474   8.352236
    29  H    6.306976   8.273126   7.607305   6.342569   7.131714
    30  H    5.370143   6.918761   5.970227   4.877379   5.222185
    31  H    3.191947   4.000710   4.779056   4.423262   7.946903
    32  H    4.366516   4.465037   5.584683   5.571790   9.224901
    33  H    3.700788   3.468519   4.465689   4.608146   7.599241
    34  H    2.920123   3.324174   4.329586   4.182002   9.471457
    35  H    3.469570   2.673580   3.992309   4.382638   9.200827
    36  H    1.077336   3.261765   3.236472   2.183629   7.422349
    37  H    3.188125   1.014783   2.119982   3.189733   7.753214
    38  H    3.262472   2.162135   1.078290   2.171223   6.425435
    39  H    6.480088   6.460873   5.863182   5.861322   1.097037
    40  H    6.934110   7.430632   6.711734   6.361561   1.096995
    41  H    8.133440   8.216532   7.558061   7.485965   1.094360
    42  H    8.175245   8.415111   7.417005   7.223117   2.172936
    43  H    7.795383   7.580807   6.666042   6.789020   2.172674
    44  H    4.390909   4.972078   4.102834   3.653006   2.918317
    45  H    7.648559   7.725941   6.479693   6.385645   4.337486
    46  H    6.238413   6.562373   5.201939   4.909797   5.828183
    47  O    4.285797   5.213862   4.076614   3.316079   7.766855
    48  H    5.041716   6.143151   5.033504   4.187516   8.283344
    49  H    4.443535   5.059623   3.987078   3.477589   8.372885
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505015   0.000000
    18  C    2.638941   1.385113   0.000000
    19  N    2.563829   1.404448   2.207703   0.000000
    20  C    3.702557   2.263016   2.213024   1.364697   0.000000
    21  N    3.769213   2.286235   1.411328   2.215366   1.348399
    22  Zn   5.639650   4.231139   3.021965   4.230403   3.110234
    23  H   10.753107   9.977814   8.806943  10.579349   9.898874
    24  H    9.443125   8.658540   7.420968   9.339461   8.674322
    25  H    9.206873   8.544259   7.468586   9.229469   8.701634
    26  H   10.182233   9.122735   7.888587   9.441770   8.516700
    27  H    9.955161   9.002995   7.920384   9.319676   8.528425
    28  H    8.391445   7.140889   5.839413   7.315072   6.238263
    29  H    7.381503   6.600550   5.708379   7.048874   6.541118
    30  H    5.131806   4.155082   3.323445   4.496890   4.013693
    31  H    8.710469   8.042040   6.785528   8.895461   8.344209
    32  H   10.006413   9.395589   8.197240  10.233273   9.695054
    33  H    8.376232   7.851009   6.742201   8.749573   8.346766
    34  H    9.906623   8.964032   7.664333   9.497610   8.674367
    35  H    9.632477   8.808987   7.639927   9.375402   8.688083
    36  H    7.695721   6.598789   5.219449   7.065831   6.171806
    37  H    7.885012   7.014602   6.029053   7.413599   6.789315
    38  H    6.127779   5.014791   4.144960   5.103853   4.372904
    39  H    2.197387   2.827317   3.007055   4.187157   4.911734
    40  H    2.197534   2.825608   3.040862   4.155489   4.890357
    41  H    2.173676   3.475729   4.134098   4.712157   5.737996
    42  H    1.099615   2.137439   3.344055   2.833934   4.064830
    43  H    1.099659   2.137459   3.310721   2.877876   4.087731
    44  H    3.065432   2.218303   1.077809   3.264036   3.237511
    45  H    2.851654   2.154712   3.190297   1.014938   2.119441
    46  H    4.676684   3.296725   3.263341   2.162766   1.078374
    47  O    7.147666   5.649128   4.715536   5.152120   3.797703
    48  H    7.619130   6.125838   5.262896   5.540347   4.195117
    49  H    7.721719   6.229391   5.333922   5.675816   4.330703
                   21         22         23         24         25
    21  N    0.000000
    22  Zn   2.039687   0.000000
    23  H    8.764710   7.470141   0.000000
    24  H    7.447858   6.145095   1.772984   0.000000
    25  H    7.595173   6.623604   1.767565   1.777429   0.000000
    26  H    7.468888   5.869825   2.500023   2.543786   3.103434
    27  H    7.599353   6.348292   2.504679   3.099845   2.554217
    28  H    5.173695   3.297219   4.848962   3.826169   4.681552
    29  H    5.680890   5.111312   4.171280   3.828499   2.788035
    30  H    3.236359   3.284943   6.302150   5.384298   4.928602
    31  H    7.026151   5.892277   6.567186   4.877296   6.301599
    32  H    8.426925   7.306208   7.979786   6.394151   7.910461
    33  H    7.119886   6.328790   8.261369   6.534116   7.818093
    34  H    7.469819   5.946496   7.587446   6.060995   7.686253
    35  H    7.568623   6.383385   9.083160   7.451303   8.966488
    36  H    4.904055   3.227586   5.903902   4.308807   5.558626
    37  H    5.882810   5.140554   9.999642   8.302304   9.524026
    38  H    3.685955   3.353765   9.913520   8.311803   9.178100
    39  H    4.385963   5.738624  10.048485   8.576249   8.559062
    40  H    4.394546   5.751415   9.252323   7.985949   7.623001
    41  H    5.495942   7.071683  10.944253   9.630010   9.321774
    42  H    4.328059   6.237226  11.056560   9.873375   9.450252
    43  H    4.316373   6.222146  11.719218  10.347260  10.207721
    44  H    2.185704   3.154976   8.158068   6.690246   6.812519
    45  H    3.189245   5.164332  11.495157  10.300945  10.119051
    46  H    2.169243   3.419165  10.350707   9.205080   9.256536
    47  O    3.388638   2.084704   8.430235   7.349888   7.862613
    48  H    3.927030   2.745327   8.356095   7.456612   7.834478
    49  H    4.012829   2.765692   9.104916   7.990391   8.642564
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.756975   0.000000
    28  H    2.815372   3.873821   0.000000
    29  H    3.857289   2.827995   4.220481   0.000000
    30  H    5.412865   4.950255   4.249664   2.559893   0.000000
    31  H    6.412853   7.539797   5.316529   7.248608   7.062613
    32  H    7.860021   9.122697   6.776855   9.008032   8.782896
    33  H    8.034328   9.095566   6.566513   8.449464   7.812287
    34  H    6.714272   8.192008   5.172409   8.388320   8.028755
    35  H    8.264563   9.633947   6.441602   9.444336   8.700042
    36  H    4.671190   5.823492   2.558227   5.552670   5.015568
    37  H    8.870541  10.002733   6.472828   9.254201   7.852442
    38  H    8.494930   9.323103   5.798746   8.171400   6.274817
    39  H    9.781348   9.758574   8.100009   7.359377   5.485369
    40  H    9.130506   8.810555   7.803625   6.188142   4.484272
    41  H   10.852753  10.575849   9.397857   7.951275   6.170868
    42  H   10.527996  10.125684   8.892553   7.444515   5.260775
    43  H   11.086533  10.946941   9.146813   8.428240   6.123099
    44  H    7.452456   7.550496   5.548547   5.384886   3.302646
    45  H   10.346778  10.152976   8.245063   7.838860   5.310423
    46  H    8.762161   8.798615   6.425768   7.014556   4.581001
    47  O    6.363638   6.925473   3.756212   6.228621   4.634837
    48  H    6.191516   6.617884   3.840173   6.060437   4.652074
    49  H    6.973236   7.686891   4.304182   7.151565   5.580866
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.772196   0.000000
    33  H    1.777535   1.772463   0.000000
    34  H    2.536115   2.498527   3.096555   0.000000
    35  H    3.097502   2.497760   2.551341   1.755879   0.000000
    36  H    3.073872   4.469588   4.068599   3.060157   4.053936
    37  H    4.481240   4.584402   3.592991   3.688351   2.555005
    38  H    5.779937   6.522661   5.294052   5.340327   4.823871
    39  H    7.153558   8.323301   6.650579   8.662710   8.272680
    40  H    7.644371   9.050998   7.531133   9.292749   9.216656
    41  H    8.723616   9.931173   8.288656  10.362263  10.019152
    42  H    9.583746  10.950431   9.356046  10.819868  10.636170
    43  H    9.198925  10.361892   8.669440  10.287494   9.837172
    44  H    5.885424   7.329807   5.874327   7.016246   7.021130
    45  H    9.888686  11.198657   9.685558  10.464233  10.287399
    46  H    9.007297  10.324062   9.057595   9.082828   9.142102
    47  O    7.393345   8.641216   7.879574   6.808873   7.333362
    48  H    8.061614   9.369700   8.680544   7.501730   8.160945
    49  H    7.621713   8.710520   7.999694   6.735841   7.159435
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.218665   0.000000
    38  H    4.249635   2.557693   0.000000
    39  H    6.863499   6.842646   5.747345   0.000000
    40  H    7.069419   7.991548   6.708507   1.783898   0.000000
    41  H    8.427157   8.599406   7.380089   1.766873   1.768028
    42  H    8.454993   8.919205   7.068092   3.094430   2.537792
    43  H    8.282241   7.917249   6.172797   2.535579   3.094420
    44  H    4.653165   5.669621   4.195805   2.649846   2.738720
    45  H    8.064305   8.231439   5.878086   4.766217   4.718004
    46  H    6.607411   7.202335   4.693777   5.975201   5.943861
    47  O    4.436856   6.043678   4.142879   7.601876   7.605777
    48  H    5.032180   6.992196   5.116249   8.221503   8.044464
    49  H    4.735319   5.793544   3.969737   8.128793   8.302356
                   41         42         43         44         45
    41  H    0.000000
    42  H    2.490788   0.000000
    43  H    2.491265   1.760583   0.000000
    44  H    3.999236   3.844251   3.779205   0.000000
    45  H    5.009102   2.861024   2.938277   4.221877   0.000000
    46  H    6.764963   4.939502   4.974420   4.250388   2.556895
    47  O    8.848912   7.627510   7.620397   5.110303   5.871763
    48  H    9.356217   7.981976   8.154892   5.697617   6.192174
    49  H    9.447497   8.262093   8.086709   5.731922   6.343975
                   46         47         48         49
    46  H    0.000000
    47  O    3.464329   0.000000
    48  H    3.739616   0.977623   0.000000
    49  H    3.902500   0.977359   1.611229   0.000000
 Stoichiometry    C15H26N6OZn(2+)
 Framework group  C1[X(C15H26N6OZn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.385053   -3.156710    1.847025
      2          6           0       -3.952968   -3.413643    0.377271
      3          6           0       -2.592007   -2.855546    0.071585
      4          6           0       -2.183776   -1.754494   -0.663558
      5          7           0       -1.407265   -3.386822    0.603845
      6          6           0       -0.346786   -2.629165    0.204188
      7          7           0       -0.783627   -1.615478   -0.571966
      8          6           0       -3.144968    3.713199    2.306963
      9          6           0       -3.056830    3.997027    0.783099
     10          6           0       -1.915367    3.273138    0.119412
     11          6           0       -1.721340    1.933505   -0.177788
     12          7           0       -0.734025    3.902824   -0.296651
     13          6           0        0.122243    2.976248   -0.815905
     14          7           0       -0.450399    1.755218   -0.760303
     15          6           0        4.083341   -0.154779    3.397250
     16          6           0        4.871153   -0.342575    2.083118
     17          6           0        3.985224   -0.341243    0.866484
     18          6           0        2.622807   -0.141862    0.716127
     19          7           0        4.457008   -0.565544   -0.437197
     20          6           0        3.416415   -0.502941   -1.317904
     21          7           0        2.275116   -0.244867   -0.647819
     22         30           0        0.338702   -0.058000   -1.260766
     23          1           0       -5.388673   -3.561355    2.014396
     24          1           0       -4.409991   -2.084081    2.071965
     25          1           0       -3.710624   -3.642352    2.563827
     26          1           0       -4.676862   -2.953354   -0.303744
     27          1           0       -3.973284   -4.492179    0.169495
     28          1           0       -2.794170   -1.085931   -1.249538
     29          1           0       -1.351413   -4.211881    1.191640
     30          1           0        0.678186   -2.826182    0.474966
     31          1           0       -3.299927    2.645561    2.503548
     32          1           0       -3.989049    4.261274    2.738622
     33          1           0       -2.233961    4.030468    2.828172
     34          1           0       -3.997054    3.698686    0.304270
     35          1           0       -2.955497    5.077432    0.616251
     36          1           0       -2.393299    1.110306   -0.000391
     37          1           0       -0.549492    4.898082   -0.224596
     38          1           0        1.104106    3.206641   -1.197446
     39          1           0        3.552550    0.805144    3.414485
     40          1           0        3.357398   -0.962829    3.550423
     41          1           0        4.772593   -0.164326    4.247230
     42          1           0        5.431104   -1.288052    2.124112
     43          1           0        5.620025    0.457100    1.988450
     44          1           0        1.894647    0.074910    1.480629
     45          1           0        5.424523   -0.746001   -0.685087
     46          1           0        3.515308   -0.642109   -2.382678
     47          8           0        0.210147   -0.228049   -3.334543
     48          1           0        0.080702   -1.080394   -3.795517
     49          1           0        0.139717    0.521563   -3.957721
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1956810      0.1534717      0.1177752
 Standard basis: LANL2DZ (5D, 7F)
 There are   270 symmetry adapted cartesian basis functions of A   symmetry.
 There are   268 symmetry adapted basis functions of A   symmetry.
   268 basis functions,   693 primitive gaussians,   270 cartesian basis functions
    88 alpha electrons       88 beta electrons
       nuclear repulsion energy      2014.1116025065 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12812 LenP2D=   49807.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   268 RedAO= T EigKep=  1.62D-03  NBF=   268
 NBsUse=   268 1.00D-06 EigRej= -1.00D+00 NBFU=   268
 Initial guess from the checkpoint file:  "crystal_high_re_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999997   -0.001529    0.000083    0.001758 Ang=  -0.27 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1056.09084533     A.U. after    9 cycles
            NFock=  9  Conv=0.99D-08     -V/T= 1.9603
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12812 LenP2D=   49807.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000031159   -0.000037028   -0.000021549
      3        6          -0.000117067    0.000151748   -0.000070047
      4        6          -0.000012441   -0.000140053    0.000002541
      5        7           0.000080670   -0.000003112    0.000013345
      6        6          -0.000002871   -0.000044725    0.000052463
      7        7           0.000021758    0.000062033    0.000000940
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000071010    0.000013988   -0.000122045
     10        6          -0.000037318   -0.000093620    0.000094805
     11        6           0.000014087    0.000118636   -0.000148510
     12        7           0.000129954   -0.000082829   -0.000013598
     13        6           0.000062054    0.000134657    0.000020275
     14        7          -0.000130694   -0.000095106    0.000082710
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000005825   -0.000018409    0.000007188
     17        6          -0.000078964    0.000020049    0.000081605
     18        6           0.000086185   -0.000033154   -0.000028533
     19        7          -0.000022226    0.000002641   -0.000046536
     20        6           0.000051076    0.000006444   -0.000038402
     21        7          -0.000052358   -0.000025747    0.000051689
     22       30          -0.000007327    0.000068635   -0.000113488
     23        1          -0.000003823   -0.000002660    0.000002300
     24        1          -0.000002896   -0.000032113   -0.000007677
     25        1           0.000015441   -0.000007310    0.000003474
     26        1          -0.000009091   -0.000015936    0.000013390
     27        1           0.000009980   -0.000002064   -0.000009095
     28        1           0.000011228    0.000032746    0.000023308
     29        1          -0.000008133    0.000008596    0.000011164
     30        1           0.000005318   -0.000008225   -0.000039005
     31        1           0.000003064    0.000061865   -0.000029496
     32        1          -0.000039800    0.000047585    0.000031365
     33        1          -0.000027563    0.000006521   -0.000015344
     34        1           0.000020235   -0.000006686    0.000043376
     35        1          -0.000031882   -0.000026116   -0.000021239
     36        1           0.000004678   -0.000002957    0.000046586
     37        1          -0.000013668    0.000003281    0.000002554
     38        1          -0.000007973   -0.000022405   -0.000034425
     39        1           0.000017002   -0.000028673    0.000005137
     40        1          -0.000001545   -0.000006238    0.000003781
     41        1           0.000016613   -0.000000299    0.000011254
     42        1           0.000006058    0.000001350   -0.000021208
     43        1          -0.000002674    0.000009915   -0.000000226
     44        1           0.000000967    0.000008612    0.000006571
     45        1           0.000003642   -0.000004547    0.000006287
     46        1          -0.000007114   -0.000009154   -0.000001430
     47        8           0.000154710    0.000113804    0.000107191
     48        1          -0.000048191   -0.000021148    0.000014205
     49        1          -0.000054692   -0.000068496   -0.000017745
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000154710 RMS     0.000050529

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000116577 RMS     0.000027827
 Search for a local minimum.
 Step number  35 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   18   19   20   21   22
                                                     23   24   25   26   27
                                                     28   29   30   31   32
                                                     33   34   35
 DE=  1.78D-06 DEPred=-5.33D-06 R=-3.34D-01
 Trust test=-3.34D-01 RLast= 1.90D-01 DXMaxT set to 9.02D-01
 ITU= -1  1  1  0  1  0  0  0  0  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---   -0.00716   0.00003   0.00070   0.00159   0.00196
     Eigenvalues ---    0.00229   0.00232   0.00236   0.00272   0.00733
     Eigenvalues ---    0.00889   0.01276   0.01448   0.01465   0.01635
     Eigenvalues ---    0.01839   0.01854   0.01863   0.01940   0.01989
     Eigenvalues ---    0.02030   0.02062   0.02212   0.02255   0.02352
     Eigenvalues ---    0.02792   0.03182   0.03449   0.04029   0.04047
     Eigenvalues ---    0.04144   0.04244   0.04364   0.04680   0.05248
     Eigenvalues ---    0.05308   0.05310   0.05339   0.05361   0.05373
     Eigenvalues ---    0.05522   0.05554   0.05556   0.05621   0.06181
     Eigenvalues ---    0.07247   0.08613   0.09396   0.09438   0.09454
     Eigenvalues ---    0.09482   0.11018   0.11449   0.11544   0.12134
     Eigenvalues ---    0.12884   0.12902   0.12934   0.15652   0.15982
     Eigenvalues ---    0.15989   0.15993   0.15997   0.15999   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16003   0.16005
     Eigenvalues ---    0.16008   0.16014   0.16017   0.16028   0.16076
     Eigenvalues ---    0.16120   0.16412   0.17077   0.20376   0.21509
     Eigenvalues ---    0.22295   0.22608   0.22769   0.22864   0.23146
     Eigenvalues ---    0.23512   0.24328   0.24742   0.24762   0.25010
     Eigenvalues ---    0.25613   0.27358   0.27457   0.28019   0.31841
     Eigenvalues ---    0.32033   0.32251   0.33709   0.33721   0.33762
     Eigenvalues ---    0.33786   0.33842   0.33909   0.34021   0.34024
     Eigenvalues ---    0.34090   0.34101   0.34198   0.34223   0.34255
     Eigenvalues ---    0.34296   0.34447   0.35742   0.36086   0.36196
     Eigenvalues ---    0.36329   0.36340   0.36357   0.39025   0.39886
     Eigenvalues ---    0.40158   0.42703   0.42835   0.43103   0.45372
     Eigenvalues ---    0.45417   0.45523   0.45575   0.45685   0.45862
     Eigenvalues ---    0.48208   0.49328   0.49653   0.50058   0.53264
     Eigenvalues ---    0.54377   0.54762   0.553081000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 Eigenvalue     2 is   2.71D-05 Eigenvector:
                          D56       D54       D52       D55       D53
   1                    0.33127   0.32918   0.32717   0.29628   0.29419
                          D51      D129      D127      D125      D128
   1                    0.29218   0.23609   0.22528   0.21783   0.15560
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-7.17336162D-03 EMin=-7.15503617D-03
 I=     1 Eig=   -7.16D-03 Dot1=  2.17D-04
 I=     1 Stepn=  6.00D-01 RXN=   6.00D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  2.17D-04.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad= -1.00D-05.
 Quartic linear search produced a step of -0.69698.
 Iteration  1 RMS(Cart)=  0.13981057 RMS(Int)=  0.00652270
 Iteration  2 RMS(Cart)=  0.01073416 RMS(Int)=  0.00058487
 Iteration  3 RMS(Cart)=  0.00006765 RMS(Int)=  0.00058454
 New curvilinear step failed, DQL= 1.42D-04 SP=-1.08D-04.
 ITry= 1 IFail=1 DXMaxC= 6.10D-01 DCOld= 1.00D+10 DXMaxT= 9.02D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07667044 RMS(Int)=  0.00207117
 Iteration  2 RMS(Cart)=  0.00329584 RMS(Int)=  0.00014463
 New curvilinear step failed, DQL= 4.22D-05 SP=-6.50D-02.
 ITry= 2 IFail=1 DXMaxC= 3.55D-01 DCOld= 1.00D+10 DXMaxT= 9.02D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04530059 RMS(Int)=  0.00078032
 Iteration  2 RMS(Cart)=  0.00124618 RMS(Int)=  0.00003570
 New curvilinear step failed, DQL= 5.91D-06 SP=-1.82D-01.
 ITry= 3 IFail=1 DXMaxC= 2.27D-01 DCOld= 1.00D+10 DXMaxT= 9.02D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03081991 RMS(Int)=  0.00037762
 Iteration  2 RMS(Cart)=  0.00061009 RMS(Int)=  0.00000889
 New curvilinear step failed, DQL= 1.43D-06 SP=-1.80D-01.
 ITry= 4 IFail=1 DXMaxC= 1.64D-01 DCOld= 1.00D+10 DXMaxT= 9.02D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02462446 RMS(Int)=  0.00023711
 Iteration  2 RMS(Cart)=  0.00038555 RMS(Int)=  0.00000273
 Iteration  3 RMS(Cart)=  0.00000010 RMS(Int)=  0.00000273
 ITry= 5 IFail=0 DXMaxC= 1.32D-01 DCOld= 1.00D+10 DXMaxT= 9.02D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39528   0.00002   0.00000   0.00000   0.00000  -6.39528
    Y1       -5.00426  -0.00005   0.00000   0.00000   0.00000  -5.00426
    Z1        5.81252  -0.00002   0.00000   0.00000   0.00000   5.81252
    X8       -3.86642  -0.00011   0.00000   0.00000   0.00000  -3.86642
    Y8        7.95290   0.00012   0.00000   0.00000   0.00000   7.95290
    Z8        5.10348  -0.00007   0.00000   0.00000   0.00000   5.10348
   X15        9.87691   0.00004   0.00000   0.00000   0.00000   9.87691
   Y15        0.52826  -0.00004   0.00000   0.00000   0.00000   0.52826
   Z15        4.60239   0.00003   0.00000   0.00000   0.00000   4.60239
    R1        2.93540   0.00002   0.00013   0.00506   0.00045   2.93585
    R2        2.06923   0.00001   0.00000   0.00215   0.00013   2.06936
    R3        2.07160  -0.00003   0.00000  -0.00241  -0.00015   2.07145
    R4        2.07398   0.00002  -0.00002  -0.00053  -0.00005   2.07393
    R5        2.83908   0.00001  -0.00002  -0.00261  -0.00018   2.83890
    R6        2.06981  -0.00001   0.00004  -0.00157  -0.00006   2.06975
    R7        2.07597   0.00000  -0.00011   0.00175   0.00000   2.07597
    R8        2.61807  -0.00006  -0.00002  -0.00924  -0.00059   2.61748
    R9        2.65180   0.00008  -0.00008   0.01440   0.00082   2.65262
   R10        2.66453   0.00004  -0.00032   0.01061   0.00034   2.66487
   R11        2.03787   0.00000  -0.00002   0.00063   0.00002   2.03789
   R12        2.57612  -0.00003   0.00019  -0.01084  -0.00049   2.57563
   R13        1.91725   0.00000   0.00001  -0.00017   0.00000   1.91725
   R14        2.54994   0.00002  -0.00010   0.00396   0.00014   2.55009
   R15        2.03767   0.00001  -0.00004   0.00164   0.00007   2.03774
   R16        3.85421   0.00000  -0.00066  -0.01816  -0.00180   3.85241
   R17        2.93394   0.00006   0.00063   0.00847   0.00116   2.93510
   R18        2.07225  -0.00007  -0.00015  -0.00208  -0.00028   2.07197
   R19        2.06939   0.00007   0.00012   0.00003   0.00012   2.06952
   R20        2.07203  -0.00003   0.00000   0.00179   0.00011   2.07214
   R21        2.84555  -0.00001  -0.00039  -0.00180  -0.00050   2.84505
   R22        2.07208  -0.00003  -0.00032  -0.00200  -0.00045   2.07163
   R23        2.07473  -0.00002  -0.00002  -0.00183  -0.00013   2.07460
   R24        2.61889  -0.00011  -0.00008  -0.01006  -0.00070   2.61818
   R25        2.64911   0.00008  -0.00031   0.02204   0.00107   2.65018
   R26        2.66338  -0.00007  -0.00013  -0.00410  -0.00038   2.66299
   R27        2.03587   0.00002  -0.00005   0.00396   0.00020   2.03607
   R28        2.57819  -0.00007   0.00032  -0.01437  -0.00058   2.57761
   R29        1.91766   0.00000   0.00001   0.00034   0.00003   1.91769
   R30        2.55073   0.00006  -0.00007   0.01345   0.00077   2.55150
   R31        2.03767   0.00001  -0.00001   0.00182   0.00010   2.03777
   R32        3.85472  -0.00005   0.00119  -0.06672  -0.00298   3.85174
   R33        2.91708   0.00000   0.00014  -0.00967  -0.00046   2.91662
   R34        2.07310  -0.00003  -0.00012   0.00223   0.00001   2.07311
   R35        2.07302   0.00001   0.00005   0.00026   0.00007   2.07309
   R36        2.06804   0.00002   0.00002   0.00031   0.00004   2.06808
   R37        2.84407  -0.00002  -0.00003   0.00120   0.00004   2.84410
   R38        2.07797   0.00000   0.00004   0.00066   0.00008   2.07806
   R39        2.07805   0.00001  -0.00005   0.00152   0.00005   2.07810
   R40        2.61749  -0.00007  -0.00003  -0.00142  -0.00012   2.61736
   R41        2.65402   0.00004   0.00002   0.00273   0.00019   2.65421
   R42        2.66702   0.00000  -0.00013   0.00847   0.00040   2.66742
   R43        2.03676   0.00001  -0.00002   0.00244   0.00013   2.03690
   R44        2.57890  -0.00003   0.00018  -0.01028  -0.00046   2.57844
   R45        1.91795   0.00000   0.00000   0.00017   0.00001   1.91797
   R46        2.54811   0.00004  -0.00009   0.00693   0.00034   2.54845
   R47        2.03783   0.00000   0.00000   0.00083   0.00005   2.03788
   R48        3.85445  -0.00002   0.00028   0.00960   0.00088   3.85533
   R49        3.93952  -0.00012   0.00212  -0.11651  -0.00516   3.93436
   R50        1.84744   0.00003  -0.00026   0.00644   0.00014   1.84758
   R51        1.84694  -0.00003   0.00000   0.00204   0.00013   1.84707
    A1        1.91607   0.00000   0.00005   0.00066   0.00009   1.91616
    A2        1.94155   0.00000  -0.00016  -0.00416  -0.00042   1.94113
    A3        1.95395  -0.00001  -0.00019  -0.00025  -0.00021   1.95374
    A4        1.88532   0.00000   0.00007  -0.00240  -0.00009   1.88524
    A5        1.87537   0.00000   0.00041   0.00096   0.00047   1.87583
    A6        1.88907   0.00001  -0.00014   0.00532   0.00019   1.88926
    A7        1.96390   0.00002  -0.00060   0.00088  -0.00055   1.96335
    A8        1.91235  -0.00002  -0.00010  -0.00539  -0.00043   1.91192
    A9        1.91368   0.00001   0.00023   0.00414   0.00049   1.91417
   A10        1.89239   0.00002   0.00011   0.01912   0.00131   1.89370
   A11        1.92088  -0.00002   0.00026  -0.01379  -0.00060   1.92028
   A12        1.85747   0.00000   0.00013  -0.00518  -0.00019   1.85728
   A13        2.30517   0.00010  -0.00066   0.04402   0.00210   2.30726
   A14        2.14956  -0.00009   0.00050  -0.03815  -0.00188   2.14767
   A15        1.82697  -0.00002   0.00000  -0.00299  -0.00018   1.82678
   A16        1.91398   0.00002   0.00003   0.00036   0.00004   1.91402
   A17        2.23224   0.00000  -0.00035   0.01375   0.00051   2.23275
   A18        2.13677  -0.00002   0.00026  -0.01136  -0.00045   2.13632
   A19        1.91257   0.00001  -0.00006   0.00407   0.00018   1.91275
   A20        2.18231  -0.00002  -0.00006  -0.00472  -0.00036   2.18195
   A21        2.18829   0.00000   0.00012   0.00043   0.00015   2.18844
   A22        1.91167  -0.00001  -0.00008  -0.00164  -0.00020   1.91147
   A23        2.17036   0.00003  -0.00010   0.01382   0.00077   2.17113
   A24        2.20115  -0.00001   0.00018  -0.01212  -0.00057   2.20058
   A25        1.85956   0.00000   0.00011  -0.00061   0.00006   1.85963
   A26        2.21402   0.00002  -0.00055  -0.02014  -0.00180   2.21222
   A27        2.20157  -0.00002   0.00009   0.02718   0.00179   2.20336
   A28        1.94117  -0.00001  -0.00030  -0.00483  -0.00060   1.94056
   A29        1.91681   0.00000  -0.00012   0.00489   0.00018   1.91700
   A30        1.94604  -0.00001   0.00015  -0.00380  -0.00009   1.94595
   A31        1.88356   0.00001   0.00058   0.00412   0.00083   1.88439
   A32        1.89010   0.00002  -0.00003   0.00208   0.00010   1.89020
   A33        1.88412   0.00000  -0.00026  -0.00219  -0.00039   1.88373
   A34        1.96899  -0.00006  -0.00083  -0.00081  -0.00088   1.96811
   A35        1.90731   0.00001   0.00022  -0.00642  -0.00018   1.90712
   A36        1.91166   0.00002   0.00017   0.00260   0.00033   1.91199
   A37        1.90364   0.00003  -0.00045   0.00074  -0.00040   1.90324
   A38        1.91360   0.00002   0.00073   0.00362   0.00096   1.91456
   A39        1.85514  -0.00001   0.00022   0.00029   0.00024   1.85538
   A40        2.29876  -0.00002  -0.00115   0.01072  -0.00048   2.29828
   A41        2.15758   0.00003   0.00079   0.00216   0.00093   2.15851
   A42        1.82613  -0.00002   0.00018  -0.01241  -0.00059   1.82554
   A43        1.91470   0.00003  -0.00006   0.01282   0.00074   1.91544
   A44        2.23443  -0.00003  -0.00013  -0.02136  -0.00146   2.23297
   A45        2.13394   0.00000   0.00021   0.00718   0.00066   2.13460
   A46        1.91430   0.00001  -0.00012   0.00683   0.00030   1.91461
   A47        2.18060  -0.00002   0.00018  -0.00779  -0.00031   2.18029
   A48        2.18827   0.00001  -0.00006   0.00101   0.00000   2.18828
   A49        1.90967  -0.00005  -0.00006  -0.00280  -0.00024   1.90943
   A50        2.16645   0.00005  -0.00018   0.02445   0.00134   2.16779
   A51        2.20703   0.00000   0.00024  -0.02106  -0.00108   2.20595
   A52        1.85997   0.00002   0.00006  -0.00451  -0.00022   1.85975
   A53        2.16844   0.00002   0.00008   0.00302   0.00027   2.16871
   A54        2.25221  -0.00004  -0.00006  -0.00149  -0.00016   2.25205
   A55        1.94632   0.00001  -0.00006   0.00285   0.00011   1.94643
   A56        1.94656   0.00000  -0.00003   0.00494   0.00028   1.94684
   A57        1.91635   0.00000  -0.00007   0.00237   0.00008   1.91642
   A58        1.89881   0.00000   0.00009  -0.00441  -0.00019   1.89862
   A59        1.87566   0.00000   0.00035  -0.00507   0.00003   1.87569
   A60        1.87749   0.00000  -0.00027  -0.00124  -0.00034   1.87715
   A61        1.96889  -0.00001  -0.00010   0.00789   0.00038   1.96927
   A62        1.91002   0.00001  -0.00028   0.00637   0.00012   1.91013
   A63        1.90962   0.00000   0.00026  -0.00168   0.00016   1.90977
   A64        1.90779  -0.00001  -0.00006  -0.00507  -0.00038   1.90741
   A65        1.90778   0.00000   0.00025  -0.00851  -0.00028   1.90749
   A66        1.85635   0.00000  -0.00006   0.00055  -0.00002   1.85633
   A67        2.30082   0.00002  -0.00028   0.02035   0.00099   2.30180
   A68        2.15616  -0.00002   0.00027  -0.01860  -0.00088   2.15528
   A69        1.82621   0.00001   0.00001  -0.00175  -0.00010   1.82610
   A70        1.91423   0.00001   0.00003   0.00178   0.00014   1.91437
   A71        2.23506  -0.00001   0.00010  -0.00521  -0.00023   2.23483
   A72        2.13381   0.00000  -0.00013   0.00289   0.00005   2.13386
   A73        1.91302   0.00000  -0.00007   0.00310   0.00013   1.91314
   A74        2.18381  -0.00001   0.00007  -0.00537  -0.00026   2.18355
   A75        2.18636   0.00000  -0.00001   0.00229   0.00014   2.18649
   A76        1.91078  -0.00002  -0.00003   0.00327   0.00017   1.91095
   A77        2.16683   0.00001  -0.00006   0.00001  -0.00006   2.16677
   A78        2.20558   0.00000   0.00010  -0.00327  -0.00011   2.20547
   A79        1.86055   0.00000   0.00006  -0.00642  -0.00034   1.86021
   A80        2.11486   0.00004  -0.00049   0.02120   0.00083   2.11569
   A81        2.30737  -0.00003   0.00039  -0.01479  -0.00053   2.30684
   A82        1.96391  -0.00001   0.00020   0.00212   0.00033   1.96424
   A83        1.92940  -0.00002   0.00023  -0.02430  -0.00130   1.92811
   A84        1.81288  -0.00001   0.00624  -0.02088   0.00494   1.81782
   A85        1.95516   0.00004  -0.00223  -0.00498  -0.00254   1.95262
   A86        1.86786   0.00000  -0.00562   0.02007  -0.00436   1.86350
   A87        1.92837  -0.00001   0.00163   0.02978   0.00351   1.93188
   A88        2.15117  -0.00006   0.00758   0.02448   0.00912   2.16029
   A89        2.18481   0.00009  -0.00795   0.00107  -0.00788   2.17693
   A90        1.93746  -0.00004   0.00110  -0.03740  -0.00123   1.93622
    D1        3.12033   0.00001   0.00193   0.01279   0.00273   3.12306
    D2        1.01368  -0.00001   0.00225  -0.00830   0.00173   1.01541
    D3       -1.01890   0.00000   0.00201  -0.00132   0.00193  -1.01697
    D4        1.03451   0.00001   0.00191   0.01799   0.00304   1.03755
    D5       -1.07214  -0.00001   0.00224  -0.00310   0.00204  -1.07010
    D6       -3.10472   0.00000   0.00200   0.00388   0.00224  -3.10248
    D7       -1.08159   0.00001   0.00235   0.01427   0.00324  -1.07835
    D8        3.09495  -0.00001   0.00267  -0.00682   0.00224   3.09719
    D9        1.06236   0.00000   0.00243   0.00016   0.00244   1.06480
   D10       -1.86053   0.00000   0.01777  -0.03366   0.01566  -1.84487
   D11        1.21282   0.00001   0.01437   0.03159   0.01635   1.22917
   D12        0.25754   0.00000   0.01733  -0.02670   0.01566   0.27320
   D13       -2.95229   0.00001   0.01394   0.03854   0.01635  -2.93595
   D14        2.28275  -0.00001   0.01770  -0.02960   0.01585   2.29860
   D15       -0.92708   0.00001   0.01431   0.03564   0.01654  -0.91055
   D16        3.07577   0.00001  -0.00295  -0.00541  -0.00329   3.07249
   D17       -0.08691   0.00002  -0.00580   0.14267   0.00312  -0.08380
   D18       -0.00678   0.00001  -0.00004  -0.06041  -0.00381  -0.01059
   D19        3.11372   0.00002  -0.00289   0.08768   0.00259   3.11631
   D20       -3.08544  -0.00003   0.00270  -0.07257  -0.00183  -3.08728
   D21        0.06165  -0.00001   0.00336  -0.03123   0.00141   0.06306
   D22        0.00381  -0.00001   0.00007  -0.02043  -0.00121   0.00260
   D23       -3.13229   0.00000   0.00073   0.02090   0.00203  -3.13025
   D24        0.00735   0.00000  -0.00001   0.11957   0.00746   0.01482
   D25       -3.00436  -0.00001   0.00278   0.06537   0.00687  -2.99749
   D26       -3.11452  -0.00001   0.00267  -0.01922   0.00147  -3.11305
   D27        0.15695  -0.00002   0.00546  -0.07342   0.00087   0.15782
   D28        0.00068   0.00002  -0.00008   0.09742   0.00601   0.00669
   D29       -3.13873   0.00002  -0.00061   0.06895   0.00370  -3.13503
   D30        3.13675   0.00000  -0.00074   0.05589   0.00275   3.13950
   D31       -0.00267   0.00001  -0.00127   0.02742   0.00045  -0.00222
   D32       -0.00484  -0.00001   0.00006  -0.13122  -0.00814  -0.01298
   D33        3.00808   0.00000  -0.00277  -0.08205  -0.00790   3.00018
   D34        3.13453  -0.00002   0.00059  -0.10208  -0.00579   3.12874
   D35       -0.13574   0.00000  -0.00224  -0.05291  -0.00554  -0.14128
   D36        0.80870   0.00000   0.00366   0.09190   0.00940   0.81810
   D37        3.00925   0.00003   0.00104   0.06782   0.00528   3.01453
   D38       -1.20526   0.00000   0.00660   0.07926   0.01155  -1.19371
   D39       -2.17855  -0.00002   0.00699   0.03046   0.00889  -2.16965
   D40        0.02200   0.00002   0.00437   0.00637   0.00477   0.02677
   D41        2.09068  -0.00001   0.00993   0.01781   0.01104   2.10172
   D42       -1.05708   0.00000   0.00021   0.01031   0.00085  -1.05623
   D43        1.06372   0.00000  -0.00077   0.00617  -0.00038   1.06334
   D44        3.08947   0.00000  -0.00028   0.00434  -0.00001   3.08946
   D45       -3.14094  -0.00001  -0.00024   0.00506   0.00008  -3.14087
   D46       -1.02015   0.00000  -0.00122   0.00091  -0.00116  -1.02131
   D47        1.00560   0.00000  -0.00073  -0.00091  -0.00079   1.00482
   D48        1.05458   0.00000   0.00006   0.00700   0.00050   1.05508
   D49       -3.10781   0.00001  -0.00091   0.00286  -0.00073  -3.10854
   D50       -1.08206   0.00001  -0.00043   0.00103  -0.00036  -1.08242
   D51        1.25109   0.00004   0.03647   0.09387   0.04234   1.29342
   D52       -1.84327   0.00004   0.04187   0.07855   0.04678  -1.79649
   D53       -0.87178   0.00005   0.03706   0.10206   0.04344  -0.82834
   D54        2.31704   0.00004   0.04246   0.08674   0.04789   2.36493
   D55       -2.89655   0.00003   0.03664   0.09927   0.04284  -2.85370
   D56        0.29228   0.00003   0.04204   0.08395   0.04729   0.33957
   D57       -3.10039  -0.00001   0.00466  -0.01621   0.00365  -3.09674
   D58        0.02516  -0.00002   0.00632  -0.11271  -0.00072   0.02444
   D59        0.00056  -0.00001   0.00003  -0.00283  -0.00014   0.00042
   D60        3.12611  -0.00002   0.00169  -0.09934  -0.00451   3.12159
   D61        3.10399   0.00001  -0.00418  -0.02037  -0.00545   3.09854
   D62       -0.04210   0.00000  -0.00425  -0.01100  -0.00494  -0.04704
   D63       -0.00117   0.00001   0.00003  -0.03265  -0.00201  -0.00318
   D64        3.13592  -0.00001  -0.00004  -0.02329  -0.00150   3.13443
   D65        0.00024   0.00001  -0.00009   0.03706   0.00223   0.00247
   D66        3.07086   0.00001   0.00099  -0.00420   0.00073   3.07158
   D67       -3.12641   0.00001  -0.00163   0.12729   0.00633  -3.12007
   D68       -0.05579   0.00002  -0.00055   0.08603   0.00483  -0.05096
   D69        0.00138   0.00000  -0.00009   0.05773   0.00352   0.00490
   D70       -3.13104  -0.00002   0.00076  -0.00938   0.00017  -3.13087
   D71       -3.13569   0.00001  -0.00002   0.04834   0.00301  -3.13269
   D72        0.01507  -0.00001   0.00083  -0.01877  -0.00035   0.01473
   D73       -0.00098   0.00000   0.00010  -0.05738  -0.00348  -0.00446
   D74       -3.06702  -0.00001  -0.00105  -0.01370  -0.00190  -3.06893
   D75        3.13117   0.00002  -0.00077   0.01199  -0.00002   3.13115
   D76        0.06513   0.00001  -0.00192   0.05567   0.00156   0.06669
   D77       -0.15243   0.00001  -0.01812   0.04143  -0.01553  -0.16797
   D78       -2.33901   0.00000  -0.01682   0.07626  -0.01205  -2.35106
   D79        1.82809  -0.00001  -0.01383   0.02924  -0.01200   1.81609
   D80        2.90153   0.00001  -0.01679  -0.00956  -0.01739   2.88415
   D81        0.71496   0.00001  -0.01548   0.02526  -0.01391   0.70105
   D82       -1.40113   0.00000  -0.01249  -0.02176  -0.01385  -1.41498
   D83       -1.06557   0.00000   0.00065   0.00224   0.00079  -1.06479
   D84        3.08966   0.00000   0.00100  -0.00118   0.00093   3.09059
   D85        1.06207   0.00000   0.00108  -0.00449   0.00080   1.06287
   D86        1.06122   0.00000   0.00069   0.00209   0.00083   1.06205
   D87       -1.06673   0.00001   0.00105  -0.00133   0.00097  -1.06576
   D88       -3.09432   0.00000   0.00113  -0.00465   0.00084  -3.09348
   D89        3.14064   0.00000   0.00030   0.00522   0.00062   3.14126
   D90        1.01269   0.00000   0.00065   0.00179   0.00076   1.01345
   D91       -1.01490   0.00000   0.00073  -0.00152   0.00064  -1.01427
   D92        0.06085   0.00001  -0.01346   0.02208  -0.01208   0.04877
   D93       -3.08093   0.00001  -0.01223   0.00214  -0.01209  -3.09302
   D94        2.19006   0.00001  -0.01393   0.03193  -0.01194   2.17812
   D95       -0.95173   0.00002  -0.01270   0.01199  -0.01195  -0.96368
   D96       -2.06783   0.00001  -0.01390   0.02497  -0.01234  -2.08017
   D97        1.07357   0.00001  -0.01267   0.00503  -0.01235   1.06122
   D98       -3.14022   0.00000   0.00085  -0.01444  -0.00005  -3.14027
   D99        0.01540   0.00000   0.00076   0.02984   0.00263   0.01802
   D100       0.00154   0.00000  -0.00022   0.00274  -0.00004   0.00150
   D101      -3.12603   0.00000  -0.00030   0.04701   0.00264  -3.12339
   D102       3.14023  -0.00001  -0.00071  -0.00917  -0.00129   3.13895
   D103      -0.00192   0.00000  -0.00124   0.02231   0.00015  -0.00177
   D104      -0.00151  -0.00001   0.00024  -0.02452  -0.00130  -0.00280
   D105       3.13953   0.00000  -0.00029   0.00696   0.00014   3.13967
   D106      -0.00103   0.00000   0.00012   0.01988   0.00136   0.00033
   D107       3.11339   0.00000  -0.00100   0.01925   0.00020   3.11358
   D108       3.12750   0.00000   0.00020  -0.02142  -0.00114   3.12636
   D109      -0.04126   0.00000  -0.00092  -0.02205  -0.00230  -0.04357
   D110       0.00092   0.00001  -0.00017   0.03833   0.00222   0.00315
   D111      -3.14039   0.00001  -0.00104   0.02352   0.00043  -3.13996
   D112      -3.14011   0.00000   0.00036   0.00679   0.00078  -3.13933
   D113       0.00176   0.00000  -0.00051  -0.00801  -0.00101   0.00075
   D114       0.00006   0.00000   0.00003  -0.03529  -0.00217  -0.00211
   D115      -3.11015   0.00000   0.00135  -0.03538  -0.00086  -3.11101
   D116       3.14137  -0.00001   0.00093  -0.02007  -0.00033   3.14104
   D117       0.03116   0.00000   0.00224  -0.02016   0.00098   0.03214
   D118      -1.16434   0.00000   0.00297   0.06158   0.00682  -1.15752
   D119       1.04110   0.00001   0.00172   0.04168   0.00433   1.04543
   D120       3.12192   0.00004  -0.00572   0.08376  -0.00048   3.12144
   D121       1.94209   0.00000   0.00151   0.06117   0.00533   1.94743
   D122      -2.13565   0.00001   0.00026   0.04126   0.00284  -2.13281
   D123      -0.05483   0.00003  -0.00718   0.08335  -0.00197  -0.05680
   D124      -0.50419   0.00003  -0.02714   0.04824  -0.02412  -0.52831
   D125       2.47420  -0.00001  -0.02079  -0.05352  -0.02412   2.45008
   D126      -2.58506   0.00004  -0.02784   0.04691  -0.02492  -2.60997
   D127       0.39334   0.00000  -0.02149  -0.05485  -0.02492   0.36841
   D128       1.56519  -0.00001  -0.02254   0.02249  -0.02114   1.54405
   D129      -1.73960  -0.00005  -0.01619  -0.07926  -0.02114  -1.76075
         Item               Value     Threshold  Converged?
 Maximum Force            0.000117     0.000450     YES
 RMS     Force            0.000026     0.000300     YES
 Maximum Displacement     0.131928     0.001800     NO 
 RMS     Displacement     0.024671     0.001200     NO 
 Predicted change in Energy=-1.954212D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384237   -2.648138    3.075852
      2          6           0       -3.282790   -3.057272    1.580544
      3          6           0       -2.027888   -2.549081    0.929541
      4          6           0       -1.797301   -1.523064    0.028070
      5          7           0       -0.752320   -3.053236    1.228113
      6          6           0        0.189623   -2.352737    0.535497
      7          7           0       -0.412037   -1.397957   -0.204376
      8          6           0       -2.046020    4.208494    2.700645
      9          6           0       -2.332557    4.335556    1.179412
     10          6           0       -1.366754    3.545768    0.336739
     11          6           0       -1.246694    2.185386    0.103271
     12          7           0       -0.300196    4.120975   -0.369203
     13          6           0        0.421160    3.143392   -0.989285
     14          7           0       -0.132851    1.940875   -0.724619
     15          6           0        5.226633    0.279546    2.435482
     16          6           0        5.693714   -0.029013    0.997173
     17          6           0        4.554684   -0.100969    0.016070
     18          6           0        3.193202    0.106734    0.162986
     19          7           0        4.719838   -0.423956   -1.340822
     20          6           0        3.506969   -0.410723   -1.965727
     21          7           0        2.546087   -0.087731   -1.076315
     22         30           0        0.520512    0.082999   -1.249868
     23          1           0       -4.321106   -3.024005    3.500300
     24          1           0       -3.373352   -1.558040    3.190524
     25          1           0       -2.561993   -3.064564    3.671632
     26          1           0       -4.143959   -2.659941    1.032711
     27          1           0       -3.336188   -4.150943    1.491902
     28          1           0       -2.524466   -0.895152   -0.461738
     29          1           0       -0.564619   -3.826521    1.857515
     30          1           0        1.249517   -2.545397    0.583327
     31          1           0       -2.123995    3.166513    3.032876
     32          1           0       -2.774343    4.798928    3.266565
     33          1           0       -1.044277    4.576272    2.952903
     34          1           0       -3.352417    3.990331    0.973285
     35          1           0       -2.300034    5.393105    0.886557
     36          1           0       -1.866222    1.390607    0.484570
     37          1           0       -0.101146    5.115117   -0.412499
     38          1           0        1.298817    3.325450   -1.588783
     39          1           0        4.718703    1.250147    2.494186
     40          1           0        4.550340   -0.496545    2.814674
     41          1           0        6.091089    0.320085    3.105362
     42          1           0        6.242562   -0.981859    0.987037
     43          1           0        6.406245    0.742360    0.670690
     44          1           0        2.656743    0.389800    1.054002
     45          1           0        5.606698   -0.635487   -1.786747
     46          1           0        3.362856   -0.627226   -3.012296
     47          8           0       -0.077935   -0.229719   -3.219305
     48          1           0       -0.293306   -1.108885   -3.588863
     49          1           0       -0.304972    0.480148   -3.851689
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553586   0.000000
     3  C    2.540895   1.502279   0.000000
     4  C    3.615679   2.640199   1.385111   0.000000
     5  N    3.241177   2.554898   1.403706   2.207604   0.000000
     6  C    4.394672   3.694069   2.260791   2.212172   1.362965
     7  N    4.599654   3.765699   2.285132   1.410191   2.215348
     8  C    6.996071   7.454904   6.985840   6.328924   7.521618
     9  C    7.312626   7.464433   6.895904   5.994624   7.556042
    10  C    7.066643   6.987016   6.159197   5.096441   6.687222
    11  C    6.063685   5.814937   4.869103   3.749857   5.380784
    12  N    8.197597   8.014026   7.011512   5.852719   7.363772
    13  C    8.034190   7.666258   6.487217   5.266156   6.685216
    14  N    6.787792   6.341716   5.146563   3.916096   5.397967
    15  C    9.117482   9.180172   7.930767   7.640725   6.950759
    16  C    9.674188   9.491486   8.122713   7.699783   7.123946
    17  C    8.881261   8.521344   7.082227   6.509240   6.192675
    18  C    7.703038   7.345670   5.907685   5.251624   5.165951
    19  N    9.493683   8.916882   7.429840   6.749445   6.592197
    20  C    8.826792   8.104386   6.602256   5.774755   5.943486
    21  N    7.678861   7.060657   5.568029   4.705833   4.998409
    22  Zn   6.435683   5.686619   4.262864   3.095935   4.194813
    23  H    1.095060   2.182813   3.477529   4.547395   4.230830
    24  H    1.096166   2.201802   2.811491   3.533593   3.599511
    25  H    1.097474   2.211844   2.840785   4.029458   3.040696
    26  H    2.179849   1.095265   2.121483   2.794387   3.419953
    27  H    2.183948   1.098556   2.143329   3.378865   2.819737
    28  H    4.040632   3.069321   2.217595   1.078403   3.263958
    29  H    3.289859   2.838469   2.152706   3.189402   1.014567
    30  H    5.262596   4.668861   3.295643   3.261376   2.163562
    31  H    5.949808   6.495196   6.091081   5.579222   6.619965
    32  H    7.474432   8.051153   7.746749   7.170080   8.360643
    33  H    7.594907   8.072502   7.472090   6.806143   7.827485
    34  H    6.963553   7.074060   6.672346   5.805975   7.512475
    35  H    8.404171   8.535590   7.946963   6.987355   8.593762
    36  H    5.032948   4.794940   3.968032   2.950020   4.641268
    37  H    9.122248   8.993499   8.015818   6.865602   8.356891
    38  H    8.909184   8.472007   7.205487   5.975638   7.268404
    39  H    9.010693   9.133044   7.899288   7.498715   7.074895
    40  H    8.225270   8.332966   7.144208   7.007956   6.096888
    41  H    9.929402  10.079743   8.881673   8.665658   7.857201
    42  H    9.990740   9.766879   8.417829   8.114919   7.299116
    43  H   10.636438  10.447126   9.057328   8.534827   8.121719
    44  H    7.057647   6.887496   5.531571   4.954805   4.848352
    45  H   10.417895   9.809520   8.326281   7.674669   7.441236
    46  H    9.309827   8.435870   6.949224   6.055870   6.387586
    47  O    7.510618   6.426873   5.137575   3.895433   5.310986
    48  H    7.506102   6.281400   5.049644   3.939002   5.214829
    49  H    8.201151   7.133716   5.916488   4.614373   6.203976
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349449   0.000000
     8  C    7.261936   6.522373   0.000000
     9  C    7.176997   6.202938   1.553190   0.000000
    10  C    6.103620   5.064061   2.547284   1.505535   0.000000
    11  C    4.779580   3.692106   3.387955   2.638258   1.385482
    12  N    6.554948   5.522525   3.532638   2.564126   1.402413
    13  C    5.708416   4.683392   4.564757   3.702358   2.262053
    14  N    4.486311   3.390634   4.531527   3.768094   2.285756
    15  C    5.992522   6.448059   8.270334   8.670080   7.651515
    16  C    5.992316   6.371650   8.986755   9.138036   7.941376
    17  C    4.939030   5.138005   8.327527   8.274672   6.961677
    18  C    3.899903   3.923875   7.121348   7.032074   5.714048
    19  N    5.269119   5.345683   9.141657   8.873602   7.457850
    20  C    4.586101   4.408582   8.599295   8.155925   6.686430
    21  N    3.644326   3.350741   7.335559   6.960958   5.523528
    22  Zn   3.038062   2.038610   6.262056   5.667949   4.250867
    23  H    5.439424   5.625787   7.623943   7.968939   7.867543
    24  H    4.513923   4.507811   5.937568   6.313660   6.182183
    25  H    4.232427   4.735328   7.355707   7.811888   7.499774
    26  H    4.372818   4.129193   7.372839   7.227702   6.834330
    27  H    4.071805   4.359696   8.544342   8.551350   8.028228
    28  H    3.238103   2.186642   6.023022   5.485482   4.658287
    29  H    2.118644   3.189451   8.213822   8.378838   7.570127
    30  H    1.078323   2.167454   7.807602   7.780365   6.633851
    31  H    6.484740   5.851922   1.096441   2.201248   2.826023
    32  H    8.209150   7.485273   1.095140   2.183140   3.483618
    33  H    7.441607   6.786718   1.096532   2.205194   2.830236
    34  H    7.278202   6.250310   2.176705   1.096259   2.132061
    35  H    8.143691   7.132544   2.181453   1.097830   2.141486
    36  H    4.271032   3.219533   3.589402   3.061536   2.217216
    37  H    7.533398   6.523811   3.781027   2.849752   2.150808
    38  H    6.163172   5.210967   5.510617   4.676547   3.295671
    39  H    6.109812   6.373319   7.386198   7.808242   6.852536
    40  H    5.258892   5.878128   8.103231   8.567237   7.582378
    41  H    6.969612   7.496445   9.027517   9.528437   8.584272
    42  H    6.222641   6.773204   9.928585  10.091807   8.878287
    43  H    6.945811   7.199699   9.358183   9.462374   8.269833
    44  H    3.725189   3.767891   6.277726   6.362219   5.163636
    45  H    6.138930   6.269802  10.107666   9.825534   8.403637
    46  H    5.062966   4.767416   9.234599   8.639290   7.141367
    47  O    4.321728   3.250569   7.656168   6.728578   5.344232
    48  H    4.334827   3.398883   8.420477   7.519104   6.182915
    49  H    5.245690   4.103856   7.737241   6.654866   5.297957
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.205809   0.000000
    13  C    2.212056   1.364010   0.000000
    14  N    1.409196   2.215211   1.350194   0.000000
    15  C    7.139706   7.291685   6.559209   6.439745   0.000000
    16  C    7.339747   7.417300   6.466065   6.387009   1.543407
    17  C    6.236266   6.445394   5.350013   5.166307   2.539657
    18  C    4.902758   5.348007   4.270040   3.900583   3.054332
    19  N    6.670351   6.841139   5.597159   5.433298   3.874561
    20  C    5.798090   6.130226   4.807015   4.507622   4.775390
    21  N    4.576426   5.129770   3.868210   3.378704   4.433163
    22  Zn   3.061705   4.213595   3.073074   2.038253   5.980636
    23  H    6.937548   9.065953   8.982330   7.748642  10.159066
    24  H    5.297834   7.373409   7.346605   6.170218   8.826469
    25  H    6.482684   8.548453   8.316375   7.090993   8.565853
    26  H    5.721468   7.919640   7.655551   6.351748   9.920501
    27  H    6.814936   9.005864   8.572123   7.230808   9.687181
    28  H    3.382552   5.487939   5.026417   3.719137   8.357831
    29  H    6.299652   8.257776   7.593136   6.333774   7.122670
    30  H    5.370459   6.910096   5.960001   4.873223   5.218067
    31  H    3.211674   3.976354   4.759846   4.425563   7.919798
    32  H    4.378440   4.449701   5.573536   5.574540   9.226654
    33  H    3.725279   3.434725   4.443140   4.615211   7.619311
    34  H    2.906685   3.336974   4.336919   4.177170   9.460869
    35  H    3.465908   2.682276   3.998111   4.382974   9.230296
    36  H    1.077441   3.261331   3.236762   2.183920   7.439698
    37  H    3.187730   1.014798   2.119713   3.189708   7.738151
    38  H    3.262272   2.162655   1.078343   2.171060   6.395309
    39  H    6.494391   6.452131   5.847036   5.863053   1.097044
    40  H    6.939025   7.415272   6.690992   6.356091   1.097031
    41  H    8.144628   8.207794   7.542234   7.485529   1.094380
    42  H    8.179330   8.407495   7.403531   7.219282   2.172842
    43  H    7.808442   7.581080   6.658958   6.792872   2.172595
    44  H    4.400550   4.968970   4.093303   3.653924   2.919756
    45  H    7.648429   7.715228   6.465730   6.380296   4.336928
    46  H    6.234219   6.553571   5.192659   4.903935   5.828737
    47  O    4.270626   5.205864   4.074306   3.307258   7.770097
    48  H    5.039149   6.141473   5.034891   4.186965   8.287955
    49  H    4.408672   5.038189   3.976618   3.455708   8.376599
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505035   0.000000
    18  C    2.639480   1.385048   0.000000
    19  N    2.563325   1.404547   2.207644   0.000000
    20  C    3.702206   2.263001   2.213059   1.364453   0.000000
    21  N    3.769663   2.286469   1.411539   2.215447   1.348581
    22  Zn   5.641256   4.232138   3.023242   4.230794   3.110489
    23  H   10.748593   9.973147   8.797955  10.579953   9.898760
    24  H    9.453063   8.663370   7.420046   9.344462   8.674219
    25  H    9.193694   8.531889   7.449161   9.226190   8.697988
    26  H   10.183460   9.124050   7.889540   9.444586   8.519760
    27  H    9.938521   8.991453   7.907386   9.317420   8.530723
    28  H    8.391490   7.139565   5.838303   7.312644   6.234971
    29  H    7.370752   6.593779   5.697643   7.052113   6.546959
    30  H    5.123899   4.149836   3.314875   4.499554   4.018780
    31  H    8.687465   8.023859   6.772821   8.880246   8.336091
    32  H   10.008354   9.396241   8.201249  10.230801   9.693927
    33  H    8.392500   7.864473   6.761407   8.755763   8.353255
    34  H    9.898898   8.954175   7.654021   9.486956   8.663616
    35  H    9.659793   8.827783   7.657997   9.384989   8.691445
    36  H    7.709133   6.608504   5.229677   7.071131   6.174134
    37  H    7.875891   7.004854   6.022277   7.401690   6.779817
    38  H    6.103664   4.991650   4.125230   5.081626   4.356261
    39  H    2.197258   2.827273   3.011485   4.184485   4.910968
    40  H    2.197544   2.826426   3.039279   4.159585   4.893692
    41  H    2.173531   3.475853   4.135317   4.711951   5.738267
    42  H    1.099660   2.137213   3.341061   2.837054   4.065524
    43  H    1.099685   2.137290   3.314428   2.872358   4.084862
    44  H    3.066240   2.218183   1.077879   3.264007   3.237666
    45  H    2.850542   2.154667   3.190190   1.014945   2.119295
    46  H    4.676174   3.296726   3.263418   2.162532   1.078401
    47  O    7.150588   5.652026   4.717355   5.156070   3.802073
    48  H    7.618547   6.124904   5.264014   5.536644   4.190954
    49  H    7.730132   6.238070   5.338003   5.689514   4.345273
                   21         22         23         24         25
    21  N    0.000000
    22  Zn   2.040153   0.000000
    23  H    8.759307   7.460484   0.000000
    24  H    7.443620   6.129622   1.772922   0.000000
    25  H    7.582679   6.605312   1.767902   1.777466   0.000000
    26  H    7.471343   5.872918   2.500584   2.542475   3.103263
    27  H    7.596485   6.349622   2.504738   3.099974   2.555546
    28  H    5.171087   3.293906   4.843312   3.807761   4.668245
    29  H    5.680000   5.110545   4.177795   3.848623   2.803766
    30  H    3.236607   3.286414   6.306318   5.398451   4.933029
    31  H    7.020344   5.902828   6.585460   4.889493   6.279026
    32  H    8.428939   7.313975   7.977806   6.385581   7.876782
    33  H    7.132898   6.348334   8.294664   6.565884   7.823197
    34  H    7.458136   5.933737   7.518316   5.975033   7.594564
    35  H    7.574782   6.380989   9.042351   7.401263   8.908279
    36  H    4.908189   3.227168   5.883016   4.276464   5.521776
    37  H    5.875213   5.139053   9.968117   8.259548   9.468003
    38  H    3.669893   3.351733   9.889281   8.277646   9.132914
    39  H    4.388468   5.744997  10.049816   8.593728   8.544686
    40  H    4.395902   5.752903   9.249902   8.003307   7.610150
    41  H    5.497252   7.074997  10.943159   9.649366   9.308724
    42  H    4.326756   6.235345  11.048889   9.881961   9.437421
    43  H    4.317626   6.226168  11.716154  10.357699  10.194490
    44  H    2.185985   3.156807   8.144251   6.687365   6.783792
    45  H    3.189371   5.164663  11.498660  10.308522  10.120367
    46  H    2.169375   3.418990  10.353826   9.204232   9.258474
    47  O    3.390880   2.081974   8.424110   7.328719   7.854420
    48  H    3.926552   2.748415   8.375385   7.459792   7.854069
    49  H    4.019170   2.758374   9.080758   7.947449   8.617395
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.756827   0.000000
    28  H    2.823228   3.882754   0.000000
    29  H    3.853944   2.814341   4.220527   0.000000
    30  H    5.413378   4.942872   4.249520   2.560454   0.000000
    31  H    6.482937   7.575564   5.373065   7.260554   7.071548
    32  H    7.905737   9.141406   6.810671   9.014803   8.793767
    33  H    8.102958   9.140659   6.617191   8.487453   7.848219
    34  H    6.697476   8.157792   5.158754   8.346068   8.002850
    35  H    8.262745   9.619195   6.435095   9.431644   8.701211
    36  H    4.679260   5.821021   2.559976   5.549555   5.020927
    37  H    8.881694   9.997605   6.480605   9.236918   7.842158
    38  H    8.504172   9.320426   5.805274   8.154756   6.259979
    39  H    9.796504   9.749749   8.111923   7.354686   5.485689
    40  H    9.134906   8.792136   7.806833   6.178001   4.480193
    41  H   10.859680  10.557788   9.403659   7.940398   6.165425
    42  H   10.521306  10.102001   8.886352   7.428832   5.247679
    43  H   11.091146  10.933152   9.149942   8.418799   6.116275
    44  H    7.453249   7.531621   5.549189   5.366578   3.288951
    45  H   10.350027  10.152988   8.242505   7.845285   5.315075
    46  H    8.766201   8.808040   6.421657   7.026777   4.590651
    47  O    6.365388   6.941735   3.745997   6.240829   4.645913
    48  H    6.212266   6.657884   3.847423   6.092797   4.674509
    49  H    6.960988   7.693455   4.278946   7.156104   5.589251
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.772666   0.000000
    33  H    1.777528   1.772311   0.000000
    34  H    2.535668   2.499427   3.096728   0.000000
    35  H    3.097642   2.498490   2.552239   1.755792   0.000000
    36  H    3.116754   4.492309   4.112994   3.034169   4.045958
    37  H    4.445176   4.558669   3.536351   3.708949   2.569033
    38  H    5.753316   6.506626   5.261327   5.351657   4.832622
    39  H    7.126371   8.326834   6.669743   8.658218   8.307300
    40  H    7.616584   9.049708   7.553299   9.272343   9.237599
    41  H    8.694539   9.933877   8.309742  10.353563  10.053336
    42  H    9.560007  10.950722   9.373125  10.806780  10.659559
    43  H    9.177224  10.367136   8.684334  10.289430   9.872959
    44  H    5.872098   7.337067   5.901688   7.005737   7.044909
    45  H    9.871554  11.194225   9.688249  10.453789  10.295964
    46  H    9.002338  10.321456   9.059956   9.072021   9.138586
    47  O    7.403413   8.638543   7.882101   6.790351   7.308350
    48  H    8.091840   9.383746   8.699406   7.494889   8.144459
    49  H    7.610693   8.684423   7.976670   6.699901   7.111146
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.218081   0.000000
    38  H    4.249693   2.558603   0.000000
    39  H    6.886184   6.827720   5.716043   0.000000
    40  H    7.082584   7.971306   6.676113   1.783814   0.000000
    41  H    8.445909   8.585538   7.350721   1.766917   1.767850
    42  H    8.463655   8.909234   7.044741   3.094429   2.537598
    43  H    8.299915   7.914572   6.153324   2.535899   3.094501
    44  H    4.667235   5.664380   4.176879   2.658196   2.733365
    45  H    8.068982   8.218119   5.855428   4.761358   4.723163
    46  H    6.606283   7.192549   4.680843   5.973625   5.948174
    47  O    4.420647   6.037050   4.146478   7.605375   7.609273
    48  H    5.031340   6.990309   5.118447   8.227318   8.052400
    49  H    4.697828   5.775163   3.973490   8.130212   8.304721
                   41         42         43         44         45
    41  H    0.000000
    42  H    2.491045   0.000000
    43  H    2.491038   1.760624   0.000000
    44  H    4.000959   3.839795   3.785498   0.000000
    45  H    5.008042   2.866736   2.928606   4.221765   0.000000
    46  H    6.765087   4.940965   4.970148   4.250613   2.556729
    47  O    8.852151   7.629399   7.623753   5.111108   5.876387
    48  H    9.360294   7.979510   8.151987   5.701319   6.187227
    49  H    9.451761   8.271695   8.096981   5.731119   6.360539
                   46         47         48         49
    46  H    0.000000
    47  O    3.469857   0.000000
    48  H    3.732552   0.977697   0.000000
    49  H    3.922221   0.977429   1.610665   0.000000
 Stoichiometry    C15H26N6OZn(2+)
 Framework group  C1[X(C15H26N6OZn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.382898   -3.136647    1.849249
      2          6           0       -3.938816   -3.427420    0.389156
      3          6           0       -2.580540   -2.865583    0.078889
      4          6           0       -2.174549   -1.771513   -0.667244
      5          7           0       -1.394626   -3.387066    0.619310
      6          6           0       -0.335879   -2.631350    0.212346
      7          7           0       -0.775464   -1.623815   -0.570374
      8          6           0       -3.139103    3.732966    2.303552
      9          6           0       -3.078398    3.977422    0.770922
     10          6           0       -1.931276    3.259211    0.111438
     11          6           0       -1.733145    1.921639   -0.190563
     12          7           0       -0.745505    3.891493   -0.289725
     13          6           0        0.117338    2.967831   -0.802437
     14          7           0       -0.456616    1.746397   -0.761174
     15          6           0        4.087528   -0.137935    3.394589
     16          6           0        4.872826   -0.331617    2.080093
     17          6           0        3.985699   -0.330712    0.864307
     18          6           0        2.622034   -0.139858    0.714801
     19          7           0        4.458863   -0.546188   -0.440469
     20          6           0        3.417822   -0.488425   -1.320599
     21          7           0        2.274790   -0.239214   -0.649747
     22         30           0        0.337161   -0.062508   -1.263423
     23          1           0       -5.383156   -3.547769    2.021354
     24          1           0       -4.421044   -2.058800    2.045136
     25          1           0       -3.707327   -3.595457    2.582425
     26          1           0       -4.662699   -2.991527   -0.307692
     27          1           0       -3.947868   -4.511010    0.208669
     28          1           0       -2.785813   -1.109809   -1.260084
     29          1           0       -1.337225   -4.206477    1.214809
     30          1           0        0.689847   -2.823464    0.483933
     31          1           0       -3.267939    2.667959    2.530147
     32          1           0       -3.988394    4.274870    2.732944
     33          1           0       -2.227837    4.083410    2.802717
     34          1           0       -4.018172    3.645797    0.314160
     35          1           0       -3.003030    5.054716    0.573465
     36          1           0       -2.405755    1.097360   -0.020149
     37          1           0       -0.562776    4.886668   -0.211935
     38          1           0        1.103404    3.199197   -1.172526
     39          1           0        3.559120    0.823345    3.409824
     40          1           0        3.359705   -0.943614    3.551530
     41          1           0        4.777923   -0.146814    4.243673
     42          1           0        5.429784   -1.278845    2.122615
     43          1           0        5.624180    0.465370    1.982181
     44          1           0        1.892911    0.070902    1.480165
     45          1           0        5.427597   -0.719164   -0.688955
     46          1           0        3.517622   -0.623049   -2.385900
     47          8           0        0.204196   -0.222576   -3.334971
     48          1           0        0.096100   -1.070947   -3.808756
     49          1           0        0.110484    0.533707   -3.947034
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1959552      0.1534696      0.1178729
 Standard basis: LANL2DZ (5D, 7F)
 There are   270 symmetry adapted cartesian basis functions of A   symmetry.
 There are   268 symmetry adapted basis functions of A   symmetry.
   268 basis functions,   693 primitive gaussians,   270 cartesian basis functions
    88 alpha electrons       88 beta electrons
       nuclear repulsion energy      2014.5922636789 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12812 LenP2D=   49821.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   268 RedAO= T EigKep=  1.62D-03  NBF=   268
 NBsUse=   268 1.00D-06 EigRej= -1.00D+00 NBFU=   268
 Lowest energy guess from the checkpoint file:  "crystal_high_re_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000496   -0.000245    0.000477 Ang=  -0.08 deg.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999    0.001034   -0.000328   -0.001281 Ang=   0.19 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1056.09084117     A.U. after    9 cycles
            NFock=  9  Conv=0.59D-08     -V/T= 1.9603
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12812 LenP2D=   49821.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000093287    0.000017163    0.000001500
      3        6           0.000177560   -0.000328290    0.000035767
      4        6           0.000159324    0.000599231    0.000525468
      5        7          -0.000176244   -0.000352680   -0.000284753
      6        6           0.000081213    0.000741960    0.000495799
      7        7          -0.000245017   -0.000723997   -0.000711299
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000036265   -0.000012393    0.000086751
     10        6           0.000184642    0.000086043   -0.000195797
     11        6          -0.000211783   -0.000164567    0.000016488
     12        7           0.000059592    0.000203963    0.000450268
     13        6          -0.000390139   -0.000312558   -0.000398895
     14        7           0.000169831    0.000328039    0.000396354
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000008081    0.000000406   -0.000082147
     17        6           0.000000188    0.000058728   -0.000073173
     18        6          -0.000010873    0.000174500   -0.000047519
     19        7           0.000098749   -0.000247447    0.000105008
     20        6          -0.000167090    0.000324376   -0.000090942
     21        7           0.000138074   -0.000318857    0.000044455
     22       30           0.000374160   -0.000188425    0.000110031
     23        1           0.000033514    0.000000191   -0.000018527
     24        1           0.000010113    0.000018593    0.000011338
     25        1           0.000014007    0.000002037    0.000011482
     26        1           0.000010941    0.000031887   -0.000031102
     27        1          -0.000010085    0.000017615    0.000040636
     28        1          -0.000013910   -0.000027375    0.000009866
     29        1          -0.000016169   -0.000047153   -0.000047034
     30        1          -0.000026718    0.000038193    0.000100615
     31        1          -0.000000336    0.000004891    0.000022239
     32        1          -0.000027958    0.000013888   -0.000010549
     33        1          -0.000023929   -0.000009349    0.000019854
     34        1          -0.000011955   -0.000040591   -0.000006272
     35        1          -0.000028250    0.000021695   -0.000050451
     36        1          -0.000040028   -0.000006023   -0.000163468
     37        1           0.000043393   -0.000002843    0.000037065
     38        1          -0.000070624    0.000082878   -0.000021356
     39        1           0.000021819   -0.000034209   -0.000011494
     40        1           0.000002854   -0.000008874   -0.000017167
     41        1           0.000013743   -0.000005123   -0.000000192
     42        1           0.000010217    0.000020810   -0.000002628
     43        1          -0.000008042    0.000002352    0.000023897
     44        1          -0.000007808   -0.000055833   -0.000027410
     45        1          -0.000009847   -0.000024822   -0.000001288
     46        1          -0.000003880    0.000005885    0.000008266
     47        8          -0.000037210    0.000179179   -0.000394230
     48        1           0.000021308   -0.000051510    0.000237303
     49        1          -0.000014982   -0.000044066   -0.000036831
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000741960 RMS     0.000183881

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000382076 RMS     0.000080251
 Search for a local minimum.
 Step number  36 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points   18   19   20   21   22
                                                     23   24   25   26   27
                                                     28   29   30   31   32
                                                     33   35   36   34
 ITU=  0 -1  1  1  0  1  0  0  0  0  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quartic linear search produced a step of -0.63806.
 Iteration  1 RMS(Cart)=  0.00599292 RMS(Int)=  0.00001235
 Iteration  2 RMS(Cart)=  0.00002035 RMS(Int)=  0.00000074
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000074
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39528   0.00004   0.00000   0.00000   0.00000  -6.39528
    Y1       -5.00426   0.00003   0.00000   0.00000   0.00000  -5.00426
    Z1        5.81252   0.00004   0.00000   0.00000   0.00000   5.81252
    X8       -3.86642  -0.00010   0.00000   0.00000   0.00000  -3.86642
    Y8        7.95290  -0.00002   0.00000   0.00000   0.00000   7.95290
    Z8        5.10348   0.00013   0.00000   0.00000   0.00000   5.10348
   X15        9.87691   0.00008   0.00000   0.00000   0.00000   9.87691
   Y15        0.52826  -0.00004   0.00000   0.00000   0.00000   0.52826
   Z15        4.60239  -0.00010   0.00000   0.00000   0.00000   4.60239
    R1        2.93585  -0.00003  -0.00016   0.00000  -0.00016   2.93569
    R2        2.06936  -0.00004  -0.00009   0.00000  -0.00009   2.06928
    R3        2.07145   0.00002   0.00010   0.00000   0.00010   2.07155
    R4        2.07393   0.00002   0.00002   0.00000   0.00002   2.07394
    R5        2.83890   0.00003   0.00010   0.00000   0.00010   2.83900
    R6        2.06975   0.00002   0.00007   0.00000   0.00007   2.06982
    R7        2.07597  -0.00002  -0.00010   0.00000  -0.00010   2.07587
    R8        2.61748   0.00013   0.00036   0.00000   0.00036   2.61784
    R9        2.65262  -0.00013  -0.00060   0.00000  -0.00060   2.65202
   R10        2.66487  -0.00009  -0.00051   0.00000  -0.00051   2.66436
   R11        2.03789  -0.00001  -0.00003   0.00000  -0.00003   2.03786
   R12        2.57563   0.00016   0.00049   0.00000   0.00049   2.57612
   R13        1.91725   0.00000   0.00001   0.00000   0.00001   1.91726
   R14        2.55009  -0.00006  -0.00018   0.00000  -0.00018   2.54991
   R15        2.03774  -0.00003  -0.00008   0.00000  -0.00008   2.03766
   R16        3.85241   0.00015   0.00054   0.00000   0.00054   3.85296
   R17        2.93510  -0.00009  -0.00016   0.00000  -0.00016   2.93494
   R18        2.07197   0.00000   0.00004   0.00000   0.00004   2.07201
   R19        2.06952   0.00002   0.00003   0.00000   0.00003   2.06955
   R20        2.07214  -0.00002  -0.00007   0.00000  -0.00007   2.07207
   R21        2.84505  -0.00007  -0.00004   0.00000  -0.00004   2.84501
   R22        2.07163   0.00003  -0.00001   0.00000  -0.00001   2.07162
   R23        2.07460   0.00003   0.00007   0.00000   0.00007   2.07467
   R24        2.61818   0.00012   0.00038   0.00000   0.00038   2.61856
   R25        2.65018  -0.00019  -0.00096   0.00000  -0.00096   2.64921
   R26        2.66299   0.00000   0.00013   0.00000   0.00013   2.66312
   R27        2.03607  -0.00003  -0.00017   0.00000  -0.00017   2.03590
   R28        2.57761   0.00010   0.00066   0.00000   0.00066   2.57827
   R29        1.91769   0.00000  -0.00001   0.00000  -0.00001   1.91768
   R30        2.55150  -0.00014  -0.00056   0.00000  -0.00056   2.55094
   R31        2.03777  -0.00003  -0.00008   0.00000  -0.00008   2.03770
   R32        3.85174   0.00027   0.00299   0.00000   0.00299   3.85473
   R33        2.91662   0.00008   0.00042   0.00000   0.00042   2.91704
   R34        2.07311  -0.00004  -0.00012   0.00000  -0.00012   2.07299
   R35        2.07309   0.00000   0.00001   0.00000   0.00001   2.07309
   R36        2.06808   0.00001  -0.00001   0.00000  -0.00001   2.06807
   R37        2.84410  -0.00002  -0.00006   0.00000  -0.00006   2.84405
   R38        2.07806  -0.00001  -0.00001   0.00000  -0.00001   2.07804
   R39        2.07810  -0.00001  -0.00007   0.00000  -0.00007   2.07803
   R40        2.61736  -0.00003   0.00005   0.00000   0.00005   2.61741
   R41        2.65421   0.00000  -0.00011   0.00000  -0.00011   2.65410
   R42        2.66742  -0.00011  -0.00037   0.00000  -0.00037   2.66705
   R43        2.03690  -0.00003  -0.00010   0.00000  -0.00010   2.03679
   R44        2.57844   0.00012   0.00046   0.00000   0.00046   2.57890
   R45        1.91797   0.00000  -0.00001   0.00000  -0.00001   1.91796
   R46        2.54845  -0.00009  -0.00030   0.00000  -0.00030   2.54815
   R47        2.03788  -0.00001  -0.00003   0.00000  -0.00003   2.03785
   R48        3.85533   0.00000  -0.00030   0.00000  -0.00030   3.85503
   R49        3.93436   0.00018   0.00524   0.00000   0.00524   3.93960
   R50        1.84758  -0.00005  -0.00033   0.00000  -0.00033   1.84725
   R51        1.84707   0.00000  -0.00008   0.00000  -0.00008   1.84699
    A1        1.91616  -0.00001  -0.00001   0.00000  -0.00001   1.91615
    A2        1.94113   0.00001   0.00012   0.00000   0.00012   1.94126
    A3        1.95374   0.00000  -0.00004   0.00000  -0.00004   1.95370
    A4        1.88524   0.00001   0.00012   0.00000   0.00011   1.88535
    A5        1.87583   0.00000   0.00007   0.00000   0.00007   1.87591
    A6        1.88926  -0.00001  -0.00025   0.00000  -0.00025   1.88901
    A7        1.96335  -0.00001  -0.00020   0.00000  -0.00020   1.96315
    A8        1.91192   0.00003   0.00019   0.00000   0.00019   1.91210
    A9        1.91417  -0.00003  -0.00010   0.00000  -0.00010   1.91407
   A10        1.89370  -0.00003  -0.00073   0.00000  -0.00073   1.89297
   A11        1.92028   0.00004   0.00062   0.00000   0.00062   1.92090
   A12        1.85728   0.00001   0.00024   0.00000   0.00024   1.85752
   A13        2.30726  -0.00016  -0.00194   0.00000  -0.00194   2.30532
   A14        2.14767   0.00016   0.00166   0.00000   0.00166   2.14933
   A15        1.82678   0.00000   0.00012   0.00000   0.00012   1.82690
   A16        1.91402   0.00004   0.00000   0.00000   0.00001   1.91403
   A17        2.23275  -0.00005  -0.00065   0.00000  -0.00064   2.23211
   A18        2.13632   0.00001   0.00052   0.00000   0.00053   2.13685
   A19        1.91275  -0.00006  -0.00018   0.00000  -0.00017   1.91258
   A20        2.18195   0.00002   0.00017   0.00000   0.00017   2.18212
   A21        2.18844   0.00004   0.00002   0.00000   0.00002   2.18846
   A22        1.91147   0.00006   0.00005   0.00000   0.00005   1.91152
   A23        2.17113  -0.00007  -0.00058   0.00000  -0.00058   2.17055
   A24        2.20058   0.00001   0.00053   0.00000   0.00053   2.20111
   A25        1.85963  -0.00004   0.00006   0.00000   0.00006   1.85969
   A26        2.21222   0.00003   0.00064   0.00000   0.00064   2.21287
   A27        2.20336  -0.00001  -0.00106   0.00000  -0.00106   2.20230
   A28        1.94056   0.00003   0.00011   0.00000   0.00011   1.94067
   A29        1.91700  -0.00005  -0.00023   0.00000  -0.00023   1.91677
   A30        1.94595   0.00004   0.00019   0.00000   0.00019   1.94614
   A31        1.88439   0.00000   0.00000   0.00000   0.00000   1.88439
   A32        1.89020  -0.00002  -0.00009   0.00000  -0.00009   1.89011
   A33        1.88373   0.00000   0.00002   0.00000   0.00002   1.88375
   A34        1.96811   0.00001  -0.00020   0.00000  -0.00020   1.96791
   A35        1.90712   0.00003   0.00032   0.00000   0.00032   1.90744
   A36        1.91199   0.00000  -0.00006   0.00000  -0.00006   1.91193
   A37        1.90324  -0.00003  -0.00015   0.00000  -0.00015   1.90309
   A38        1.91456  -0.00001   0.00006   0.00000   0.00006   1.91461
   A39        1.85538   0.00000   0.00005   0.00000   0.00005   1.85543
   A40        2.29828   0.00000  -0.00075   0.00000  -0.00075   2.29753
   A41        2.15851  -0.00011   0.00013   0.00000   0.00013   2.15864
   A42        1.82554   0.00012   0.00054   0.00000   0.00054   1.82608
   A43        1.91544  -0.00010  -0.00053   0.00000  -0.00053   1.91491
   A44        2.23297   0.00011   0.00082   0.00000   0.00082   2.23379
   A45        2.13460  -0.00001  -0.00023   0.00000  -0.00022   2.13437
   A46        1.91461  -0.00011  -0.00030   0.00000  -0.00030   1.91430
   A47        2.18029   0.00007   0.00036   0.00000   0.00036   2.18065
   A48        2.18828   0.00004  -0.00006   0.00000  -0.00006   2.18822
   A49        1.90943   0.00009   0.00010   0.00000   0.00010   1.90953
   A50        2.16779  -0.00013  -0.00103   0.00000  -0.00102   2.16677
   A51        2.20595   0.00004   0.00091   0.00000   0.00091   2.20685
   A52        1.85975   0.00000   0.00020   0.00000   0.00020   1.85995
   A53        2.16871  -0.00005  -0.00010   0.00000  -0.00010   2.16861
   A54        2.25205   0.00005   0.00004   0.00000   0.00004   2.25209
   A55        1.94643  -0.00001  -0.00013   0.00000  -0.00013   1.94630
   A56        1.94684  -0.00002  -0.00021   0.00000  -0.00021   1.94664
   A57        1.91642  -0.00001  -0.00011   0.00000  -0.00011   1.91631
   A58        1.89862   0.00002   0.00020   0.00000   0.00020   1.89882
   A59        1.87569   0.00001   0.00030   0.00000   0.00030   1.87599
   A60        1.87715   0.00001  -0.00002   0.00000  -0.00002   1.87713
   A61        1.96927  -0.00006  -0.00034   0.00000  -0.00034   1.96893
   A62        1.91013   0.00000  -0.00033   0.00000  -0.00033   1.90980
   A63        1.90977   0.00001   0.00014   0.00000   0.00014   1.90991
   A64        1.90741   0.00002   0.00018   0.00000   0.00018   1.90760
   A65        1.90749   0.00003   0.00041   0.00000   0.00041   1.90790
   A66        1.85633  -0.00001  -0.00004   0.00000  -0.00004   1.85629
   A67        2.30180  -0.00010  -0.00089   0.00000  -0.00089   2.30092
   A68        2.15528   0.00009   0.00081   0.00000   0.00081   2.15609
   A69        1.82610   0.00001   0.00007   0.00000   0.00007   1.82618
   A70        1.91437   0.00001  -0.00006   0.00000  -0.00006   1.91431
   A71        2.23483   0.00002   0.00024   0.00000   0.00024   2.23506
   A72        2.13386  -0.00003  -0.00015   0.00000  -0.00015   2.13371
   A73        1.91314  -0.00006  -0.00014   0.00000  -0.00014   1.91300
   A74        2.18355   0.00004   0.00023   0.00000   0.00023   2.18379
   A75        2.18649   0.00002  -0.00009   0.00000  -0.00009   2.18640
   A76        1.91095  -0.00002  -0.00014   0.00000  -0.00014   1.91081
   A77        2.16677   0.00002  -0.00002   0.00000  -0.00002   2.16675
   A78        2.20547   0.00001   0.00016   0.00000   0.00016   2.20563
   A79        1.86021   0.00006   0.00027   0.00000   0.00027   1.86048
   A80        2.11569  -0.00004  -0.00098   0.00000  -0.00098   2.11472
   A81        2.30684  -0.00002   0.00069   0.00000   0.00069   2.30753
   A82        1.96424  -0.00014  -0.00002   0.00000  -0.00002   1.96422
   A83        1.92811   0.00003   0.00103   0.00000   0.00103   1.92914
   A84        1.81782   0.00003   0.00256   0.00000   0.00256   1.82038
   A85        1.95262   0.00015  -0.00042   0.00000  -0.00042   1.95220
   A86        1.86350   0.00000  -0.00236   0.00000  -0.00236   1.86114
   A87        1.93188  -0.00008  -0.00075   0.00000  -0.00075   1.93113
   A88        2.16029  -0.00033   0.00112   0.00000   0.00113   2.16142
   A89        2.17693   0.00022  -0.00225   0.00000  -0.00225   2.17468
   A90        1.93622   0.00011   0.00179   0.00000   0.00179   1.93802
    D1        3.12306  -0.00001   0.00002   0.00000   0.00002   3.12308
    D2        1.01541   0.00002   0.00096   0.00000   0.00095   1.01637
    D3       -1.01697   0.00001   0.00061   0.00000   0.00061  -1.01636
    D4        1.03755  -0.00002  -0.00019   0.00000  -0.00019   1.03736
    D5       -1.07010   0.00001   0.00074   0.00000   0.00074  -1.06935
    D6       -3.10248   0.00000   0.00040   0.00000   0.00040  -3.10208
    D7       -1.07835  -0.00001   0.00008   0.00000   0.00008  -1.07827
    D8        3.09719   0.00001   0.00101   0.00000   0.00101   3.09820
    D9        1.06480   0.00000   0.00067   0.00000   0.00067   1.06547
   D10       -1.84487   0.00000   0.00627   0.00000   0.00627  -1.83860
   D11        1.22917  -0.00002   0.00273   0.00000   0.00273   1.23189
   D12        0.27320   0.00001   0.00587   0.00000   0.00587   0.27907
   D13       -2.93595  -0.00001   0.00233   0.00000   0.00233  -2.93361
   D14        2.29860   0.00003   0.00609   0.00000   0.00609   2.30469
   D15       -0.91055   0.00000   0.00255   0.00000   0.00255  -0.90800
   D16        3.07249   0.00014  -0.00060   0.00000  -0.00060   3.07188
   D17       -0.08380  -0.00007  -0.00730   0.00000  -0.00730  -0.09110
   D18       -0.01059   0.00015   0.00240   0.00000   0.00240  -0.00819
   D19        3.11631  -0.00006  -0.00430   0.00000  -0.00430   3.11201
   D20       -3.08728   0.00011   0.00364   0.00000   0.00364  -3.08363
   D21        0.06306   0.00000   0.00218   0.00000   0.00218   0.06523
   D22        0.00260   0.00009   0.00083   0.00000   0.00083   0.00343
   D23       -3.13025  -0.00003  -0.00063   0.00000  -0.00063  -3.13088
   D24        0.01482  -0.00033  -0.00477   0.00000  -0.00477   0.01004
   D25       -2.99749  -0.00018  -0.00184   0.00000  -0.00184  -2.99933
   D26       -3.11305  -0.00014   0.00151   0.00000   0.00150  -3.11155
   D27        0.15782   0.00002   0.00444   0.00000   0.00444   0.16226
   D28        0.00669  -0.00030  -0.00391   0.00000  -0.00391   0.00278
   D29       -3.13503  -0.00007  -0.00292   0.00000  -0.00292  -3.13795
   D30        3.13950  -0.00019  -0.00243   0.00000  -0.00243   3.13707
   D31       -0.00222   0.00005  -0.00144   0.00000  -0.00145  -0.00366
   D32       -0.01298   0.00038   0.00525   0.00000   0.00525  -0.00773
   D33        3.00018   0.00023   0.00250   0.00000   0.00250   3.00268
   D34        3.12874   0.00015   0.00424   0.00000   0.00424   3.13298
   D35       -0.14128   0.00000   0.00149   0.00000   0.00149  -0.13979
   D36        0.81810  -0.00016  -0.00265   0.00000  -0.00265   0.81546
   D37        3.01453  -0.00005  -0.00242   0.00000  -0.00242   3.01212
   D38       -1.19371  -0.00011  -0.00133   0.00000  -0.00133  -1.19504
   D39       -2.16965   0.00003   0.00073   0.00000   0.00073  -2.16893
   D40        0.02677   0.00014   0.00096   0.00000   0.00096   0.02773
   D41        2.10172   0.00008   0.00205   0.00000   0.00204   2.10376
   D42       -1.05623  -0.00001  -0.00035   0.00000  -0.00035  -1.05658
   D43        1.06334  -0.00002  -0.00046   0.00000  -0.00046   1.06288
   D44        3.08946   0.00000  -0.00025   0.00000  -0.00025   3.08921
   D45       -3.14087   0.00000  -0.00027   0.00000  -0.00027  -3.14114
   D46       -1.02131   0.00000  -0.00037   0.00000  -0.00037  -1.02168
   D47        1.00482   0.00001  -0.00017   0.00000  -0.00017   1.00465
   D48        1.05508   0.00001  -0.00026   0.00000  -0.00026   1.05482
   D49       -3.10854   0.00000  -0.00037   0.00000  -0.00037  -3.10891
   D50       -1.08242   0.00001  -0.00016   0.00000  -0.00016  -1.08258
   D51        1.29342   0.00006   0.00637   0.00000   0.00637   1.29980
   D52       -1.79649   0.00006   0.00848   0.00000   0.00848  -1.78801
   D53       -0.82834   0.00003   0.00621   0.00000   0.00621  -0.82213
   D54        2.36493   0.00003   0.00832   0.00000   0.00832   2.37325
   D55       -2.85370   0.00006   0.00621   0.00000   0.00621  -2.84750
   D56        0.33957   0.00005   0.00831   0.00000   0.00832   0.34788
   D57       -3.09674   0.00001   0.00194   0.00000   0.00194  -3.09480
   D58        0.02444   0.00003   0.00624   0.00000   0.00624   0.03068
   D59        0.00042   0.00001   0.00012   0.00000   0.00012   0.00054
   D60        3.12159   0.00003   0.00443   0.00000   0.00443   3.12602
   D61        3.09854   0.00011  -0.00035   0.00000  -0.00035   3.09819
   D62       -0.04704   0.00001  -0.00074   0.00000  -0.00074  -0.04778
   D63       -0.00318   0.00011   0.00131   0.00000   0.00131  -0.00187
   D64        3.13443   0.00001   0.00092   0.00000   0.00092   3.13535
   D65        0.00247  -0.00013  -0.00150   0.00000  -0.00150   0.00097
   D66        3.07158  -0.00005   0.00044   0.00000   0.00044   3.07203
   D67       -3.12007  -0.00014  -0.00553   0.00000  -0.00553  -3.12560
   D68       -0.05096  -0.00006  -0.00359   0.00000  -0.00359  -0.05455
   D69        0.00490  -0.00020  -0.00233   0.00000  -0.00233   0.00257
   D70       -3.13087  -0.00008   0.00059   0.00000   0.00059  -3.13029
   D71       -3.13269  -0.00010  -0.00193   0.00000  -0.00193  -3.13462
   D72        0.01473   0.00003   0.00098   0.00000   0.00098   0.01571
   D73       -0.00446   0.00020   0.00232   0.00000   0.00232  -0.00215
   D74       -3.06893   0.00012   0.00026   0.00000   0.00025  -3.06867
   D75        3.13115   0.00007  -0.00069   0.00000  -0.00069   3.13046
   D76        0.06669  -0.00001  -0.00275   0.00000  -0.00275   0.06394
   D77       -0.16797  -0.00003  -0.00668   0.00000  -0.00668  -0.17464
   D78       -2.35106  -0.00008  -0.00771   0.00000  -0.00771  -2.35877
   D79        1.81609  -0.00007  -0.00500   0.00000  -0.00500   1.81109
   D80        2.88415   0.00007  -0.00427   0.00000  -0.00427   2.87987
   D81        0.70105   0.00002  -0.00530   0.00000  -0.00530   0.69575
   D82       -1.41498   0.00003  -0.00260   0.00000  -0.00260  -1.41758
   D83       -1.06479   0.00000   0.00009   0.00000   0.00009  -1.06470
   D84        3.09059   0.00000   0.00033   0.00000   0.00033   3.09091
   D85        1.06287   0.00000   0.00048   0.00000   0.00048   1.06335
   D86        1.06205   0.00000   0.00011   0.00000   0.00011   1.06216
   D87       -1.06576   0.00000   0.00034   0.00000   0.00034  -1.06542
   D88       -3.09348   0.00000   0.00050   0.00000   0.00050  -3.09298
   D89        3.14126  -0.00001  -0.00013   0.00000  -0.00013   3.14114
   D90        1.01345   0.00000   0.00011   0.00000   0.00011   1.01356
   D91       -1.01427   0.00000   0.00026   0.00000   0.00026  -1.01400
   D92        0.04877   0.00002  -0.00461   0.00000  -0.00461   0.04416
   D93       -3.09302   0.00004  -0.00348   0.00000  -0.00348  -3.09650
   D94        2.17812   0.00000  -0.00514   0.00000  -0.00514   2.17298
   D95       -0.96368   0.00002  -0.00400   0.00000  -0.00400  -0.96768
   D96       -2.08017   0.00002  -0.00485   0.00000  -0.00485  -2.08502
   D97        1.06122   0.00004  -0.00371   0.00000  -0.00371   1.05751
   D98       -3.14027   0.00002   0.00081   0.00000   0.00081  -3.13946
   D99        0.01802  -0.00003  -0.00098   0.00000  -0.00098   0.01705
   D100       0.00150   0.00000  -0.00017   0.00000  -0.00017   0.00133
   D101      -3.12339  -0.00005  -0.00196   0.00000  -0.00196  -3.12535
   D102       3.13895   0.00004   0.00017   0.00000   0.00017   3.13911
   D103      -0.00177  -0.00001  -0.00123   0.00000  -0.00123  -0.00300
   D104      -0.00280   0.00006   0.00104   0.00000   0.00104  -0.00176
   D105       3.13967   0.00001  -0.00036   0.00000  -0.00036   3.13931
   D106       0.00033  -0.00006  -0.00076   0.00000  -0.00076  -0.00043
   D107       3.11358  -0.00003  -0.00104   0.00000  -0.00104   3.11254
   D108       3.12636  -0.00001   0.00091   0.00000   0.00091   3.12727
   D109      -0.04357   0.00002   0.00062   0.00000   0.00062  -0.04294
   D110       0.00315  -0.00011  -0.00158   0.00000  -0.00158   0.00157
   D111      -3.13996  -0.00002  -0.00123   0.00000  -0.00123  -3.14119
   D112      -3.13933  -0.00006  -0.00017   0.00000  -0.00017  -3.13950
   D113       0.00075   0.00002   0.00018   0.00000   0.00018   0.00093
   D114      -0.00211   0.00010   0.00142   0.00000   0.00142  -0.00070
   D115      -3.11101   0.00007   0.00179   0.00000   0.00179  -3.10922
   D116       3.14104   0.00002   0.00106   0.00000   0.00106  -3.14109
   D117       0.03214  -0.00001   0.00143   0.00000   0.00143   0.03357
   D118      -1.15752   0.00002  -0.00163   0.00000  -0.00163  -1.15915
   D119       1.04543  -0.00003  -0.00119   0.00000  -0.00119   1.04425
   D120       3.12144   0.00000  -0.00493   0.00000  -0.00493   3.11652
   D121       1.94743   0.00006  -0.00202   0.00000  -0.00202   1.94541
   D122      -2.13281   0.00001  -0.00157   0.00000  -0.00157  -2.13438
   D123      -0.05680   0.00004  -0.00532   0.00000  -0.00532  -0.06211
   D124      -0.52831  -0.00003  -0.00946   0.00000  -0.00946  -0.53777
   D125       2.45008  -0.00006  -0.00364   0.00000  -0.00364   2.44644
   D126      -2.60997   0.00011  -0.00959   0.00000  -0.00959  -2.61957
   D127       0.36841   0.00008  -0.00377   0.00000  -0.00377   0.36464
   D128       1.54405  -0.00001  -0.00715   0.00000  -0.00715   1.53690
   D129      -1.76075  -0.00004  -0.00133   0.00000  -0.00133  -1.76207
         Item               Value     Threshold  Converged?
 Maximum Force            0.000383     0.000450     YES
 RMS     Force            0.000080     0.000300     YES
 Maximum Displacement     0.029661     0.001800     NO 
 RMS     Displacement     0.005996     0.001200     NO 
 Predicted change in Energy=-2.439142D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384237   -2.648138    3.075852
      2          6           0       -3.283020   -3.059580    1.581252
      3          6           0       -2.027031   -2.554129    0.930089
      4          6           0       -1.796218   -1.524869    0.032086
      5          7           0       -0.752013   -3.060367    1.225988
      6          6           0        0.190219   -2.357220    0.535946
      7          7           0       -0.411507   -1.402077   -0.203226
      8          6           0       -2.046020    4.208494    2.700645
      9          6           0       -2.331834    4.333384    1.179183
     10          6           0       -1.364256    3.543960    0.338243
     11          6           0       -1.246880    2.183617    0.102007
     12          7           0       -0.292512    4.118222   -0.359554
     13          6           0        0.428937    3.140167   -0.979552
     14          7           0       -0.128686    1.938547   -0.719947
     15          6           0        5.226633    0.279546    2.435482
     16          6           0        5.694797   -0.036734    0.998962
     17          6           0        4.556748   -0.107693    0.016695
     18          6           0        3.195512    0.102038    0.163259
     19          7           0        4.721642   -0.432662   -1.339698
     20          6           0        3.508738   -0.417281   -1.965017
     21          7           0        2.548407   -0.092939   -1.075743
     22         30           0        0.522936    0.078965   -1.247463
     23          1           0       -4.321753   -3.021952    3.500565
     24          1           0       -3.371519   -1.557859    3.189093
     25          1           0       -2.562728   -3.064923    3.672413
     26          1           0       -4.142894   -2.660983    1.032226
     27          1           0       -3.338693   -4.153216    1.494252
     28          1           0       -2.523915   -0.897330   -0.457375
     29          1           0       -0.564403   -3.835754    1.852834
     30          1           0        1.250094   -2.549488    0.584872
     31          1           0       -2.122994    3.166844    3.034216
     32          1           0       -2.775489    4.798812    3.265242
     33          1           0       -1.044932    4.577722    2.953222
     34          1           0       -3.350980    3.986401    0.972505
     35          1           0       -2.300567    5.390684    0.885162
     36          1           0       -1.872658    1.389550    0.474219
     37          1           0       -0.089961    5.111833   -0.398450
     38          1           0        1.310552    3.322399   -1.573087
     39          1           0        4.722670    1.252419    2.489346
     40          1           0        4.546571   -0.492353    2.816495
     41          1           0        6.090230    0.318960    3.106529
     42          1           0        6.239378   -0.992055    0.993820
     43          1           0        6.411387    0.730015    0.670608
     44          1           0        2.658983    0.385362    1.054084
     45          1           0        5.608199   -0.645699   -1.785499
     46          1           0        3.364515   -0.633604   -3.011589
     47          8           0       -0.075942   -0.225727   -3.220953
     48          1           0       -0.285944   -1.103342   -3.596774
     49          1           0       -0.303390    0.488267   -3.848459
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553499   0.000000
     3  C    2.540697   1.502332   0.000000
     4  C    3.612208   2.639286   1.385302   0.000000
     5  N    3.243537   2.555818   1.403390   2.207606   0.000000
     6  C    4.394597   3.694504   2.260601   2.211926   1.363222
     7  N    4.598058   3.765270   2.285070   1.409920   2.215519
     8  C    6.996071   7.457084   6.990587   6.328907   7.528972
     9  C    7.310715   7.464739   6.898752   5.993483   7.560793
    10  C    7.065189   6.988094   6.162486   5.096405   6.691792
    11  C    6.062830   5.815939   4.872432   3.749604   5.385870
    12  N    8.194169   8.014406   7.013701   5.853118   7.365951
    13  C    8.030634   7.666368   6.488722   5.266620   6.686231
    14  N    6.785600   6.342445   5.148831   3.916818   5.400402
    15  C    9.117482   9.181158   7.931681   7.638892   6.954287
    16  C    9.672732   9.490935   8.122108   7.698357   7.124272
    17  C    8.880965   8.521938   7.082759   6.509132   6.193837
    18  C    7.703230   7.346965   5.909162   5.251799   5.168476
    19  N    9.492665   8.916684   7.429478   6.749608   6.591546
    20  C    8.826107   8.104673   6.602461   5.775615   5.943266
    21  N    7.678609   7.061594   5.569151   4.706748   4.999637
    22  Zn   6.433827   5.686597   4.263478   3.096450   4.195100
    23  H    1.095014   2.182692   3.477349   4.544220   4.232992
    24  H    1.096218   2.201852   2.811281   3.528364   3.601822
    25  H    1.097484   2.211742   2.840461   4.026324   3.043633
    26  H    2.179938   1.095304   2.121020   2.792476   3.419813
    27  H    2.183757   1.098503   2.143786   3.380143   2.820850
    28  H    4.035985   3.067176   2.217416   1.078388   3.263753
    29  H    3.295098   2.840261   2.152511   3.189465   1.014573
    30  H    5.262294   4.669270   3.295261   3.261201   2.163437
    31  H    5.950334   6.498085   6.096399   5.579582   6.627777
    32  H    7.474189   8.052809   7.751056   7.169463   8.367778
    33  H    7.596080   8.075872   7.478026   6.807281   7.836424
    34  H    6.960049   7.072555   6.673318   5.803083   7.515040
    35  H    8.402150   8.535614   7.949648   6.986199   8.598515
    36  H    5.035502   4.796811   3.972939   2.948756   4.650028
    37  H    9.118123   8.993710   8.017744   6.866038   8.358347
    38  H    8.905110   8.472332   7.206867   5.977007   7.268336
    39  H    9.015557   9.138327   7.904400   7.499823   7.082962
    40  H    8.222675   8.331804   7.142947   7.003570   6.099131
    41  H    9.928249  10.079624   8.881523   8.663023   7.859553
    42  H    9.984560   9.761956   8.412946   8.110464   7.294612
    43  H   10.637263  10.448532   9.058688   8.535631   8.123408
    44  H    7.057633   6.888609   5.533057   4.954017   4.851546
    45  H   10.416640   9.808955   8.325458   7.674760   7.439891
    46  H    9.309186   8.436188   6.949390   6.057350   6.386866
    47  O    7.514163   6.432515   5.143866   3.902484   5.316723
    48  H    7.517297   6.294544   5.062475   3.953130   5.225534
    49  H    8.202118   7.137729   5.921287   4.619511   6.208388
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349352   0.000000
     8  C    7.266037   6.525535   0.000000
     9  C    7.179045   6.204371   1.553104   0.000000
    10  C    6.105687   5.065984   2.547028   1.505516   0.000000
    11  C    4.782548   3.694349   3.389937   2.637979   1.385683
    12  N    6.554869   5.523794   3.528138   2.563755   1.401903
    13  C    5.707451   4.684123   4.561862   3.702130   2.261676
    14  N    4.486935   3.392161   4.530924   3.767731   2.285552
    15  C    5.993850   6.448198   8.270334   8.668467   7.648178
    16  C    5.991612   6.371528   8.990991   9.140964   7.942805
    17  C    4.939288   5.138809   8.332443   8.278110   6.963925
    18  C    3.901106   3.925208   7.125655   7.034767   5.715674
    19  N    5.268374   5.346079   9.146909   8.877583   7.461043
    20  C    4.585929   4.409314   8.603576   8.158866   6.688984
    21  N    3.644937   3.352047   7.339767   6.963747   5.525877
    22  Zn   3.037474   2.038896   6.264192   5.669074   4.252310
    23  H    5.439552   5.624241   7.622217   7.965523   7.865003
    24  H    4.512665   4.504860   5.936865   6.310897   6.179402
    25  H    4.232846   4.734277   7.356216   7.810535   7.498690
    26  H    4.372005   4.127279   7.373617   7.226528   6.834015
    27  H    4.073962   4.361033   8.546613   8.551925   8.030023
    28  H    3.237976   2.186693   6.022534   5.484121   4.658634
    29  H    2.118894   3.189600   8.223376   8.385251   7.575879
    30  H    1.078283   2.167618   7.810966   7.781860   6.635191
    31  H    6.489036   5.855361   1.096463   2.201267   2.825981
    32  H    8.212995   7.487970   1.095158   2.182909   3.483325
    33  H    7.447297   6.791346   1.096494   2.205228   2.829972
    34  H    7.278201   6.249683   2.176859   1.096253   2.131928
    35  H    8.145919   7.134055   2.181363   1.097866   2.141539
    36  H    4.277564   3.222898   3.596314   3.061695   2.217757
    37  H    7.532487   6.524762   3.774464   2.849720   2.150528
    38  H    6.161270   5.211783   5.506045   4.675903   3.294977
    39  H    6.114603   6.376211   7.389058   7.808642   6.850479
    40  H    5.258938   5.876126   8.097755   8.560431   7.574393
    41  H    6.969933   7.495935   9.027280   9.526879   8.580990
    42  H    6.218171   6.770178   9.930095  10.092589   8.878089
    43  H    6.946373   7.201479   9.367422   9.470314   8.275831
    44  H    3.726262   3.768777   6.282082   6.364809   5.164845
    45  H    6.137827   6.269973  10.113147   9.829788   8.407059
    46  H    5.062808   4.768208   9.238475   8.641872   7.143857
    47  O    4.327632   3.256237   7.655642   6.725753   5.342114
    48  H    4.344919   3.408985   8.424426   7.520201   6.184216
    49  H    5.250092   4.107653   7.730952   6.646556   5.290669
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.206026   0.000000
    13  C    2.212040   1.364360   0.000000
    14  N    1.409263   2.215334   1.349900   0.000000
    15  C    7.139815   7.280703   6.547022   6.433386   0.000000
    16  C    7.343116   7.413305   6.460379   6.385087   1.543631
    17  C    6.240150   6.443233   5.346019   5.165562   2.539533
    18  C    4.906278   5.345034   4.264995   3.899117   3.052861
    19  N    6.674330   6.842001   5.596617   5.434373   3.874821
    20  C    5.801134   6.131705   4.807468   4.508989   4.775052
    21  N    4.579738   5.130071   3.867089   3.379401   4.431742
    22  Zn   3.063148   4.215321   3.074340   2.039835   5.977381
    23  H    6.935632   9.061864   8.978431   7.746036  10.159034
    24  H    5.295549   7.368248   7.341153   6.166150   8.824523
    25  H    6.482779   8.544484   8.312279   7.088871   8.566774
    26  H    5.720346   7.919603   7.655210   6.351350   9.919872
    27  H    6.816853   9.007358   8.573691   7.233007   9.690206
    28  H    3.381710   5.490399   5.029253   3.721325   8.356115
    29  H    6.305871   8.260407   7.594249   6.336529   7.128202
    30  H    5.373111   6.908685   5.957675   4.872991   5.219296
    31  H    3.214368   3.971582   4.756406   4.424897   7.919090
    32  H    4.379720   4.446068   5.571152   5.573904   9.227472
    33  H    3.728531   3.428084   4.439095   4.614858   7.620689
    34  H    2.904313   3.338560   4.337559   4.176276   9.458146
    35  H    3.465382   2.683424   3.999023   4.383001   9.229625
    36  H    1.077350   3.261548   3.236581   2.183774   7.448395
    37  H    3.188003   1.014792   2.120000   3.189765   7.723234
    38  H    3.262396   2.162363   1.078303   2.171245   6.376776
    39  H    6.496309   6.440583   5.833779   5.857131   1.096979
    40  H    6.934935   7.400096   6.675334   6.346158   1.097034
    41  H    8.144770   8.196800   7.530306   7.479298   1.094375
    42  H    8.180726   8.403104   7.398019   7.216486   2.172789
    43  H    7.815710   7.581784   6.657445   6.794612   2.172865
    44  H    4.404082   4.964267   4.086286   3.651119   2.917581
    45  H    7.652438   7.716648   6.465839   6.381660   4.338012
    46  H    6.236680   6.556447   5.195011   4.906123   5.828542
    47  O    4.268267   5.206189   4.075295   3.307854   7.769676
    48  H    5.040682   6.143644   5.036693   4.189744   8.287883
    49  H    4.401201   5.034794   3.974859   3.452742   8.373328
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505005   0.000000
    18  C    2.638955   1.385075   0.000000
    19  N    2.563810   1.404492   2.207681   0.000000
    20  C    3.702545   2.263040   2.212998   1.364697   0.000000
    21  N    3.769261   2.286279   1.411342   2.215409   1.348422
    22  Zn   5.639855   4.231380   3.022140   4.230769   3.110652
    23  H   10.747130   9.972865   8.798079  10.579015   9.898155
    24  H    9.450321   8.661669   7.418680   9.342123   8.672006
    25  H    9.192605   8.532082   7.449908   9.225622   8.697891
    26  H   10.181746   9.123286   7.889333   9.443063   8.518516
    27  H    9.939551   8.993743   7.910408   9.318948   8.532939
    28  H    8.390993   7.140312   5.839158   7.313857   6.236692
    29  H    7.371515   6.595152   5.700686   7.050927   6.546175
    30  H    5.122577   4.149596   3.315569   4.498507   4.018670
    31  H    8.690398   8.027887   6.776572   8.884627   8.339945
    32  H   10.013205   9.401519   8.205781  10.236248   9.698182
    33  H    8.398588   7.871157   6.767348   8.762790   8.359128
    34  H    9.900121   8.955855   7.655045   9.489027   8.664709
    35  H    9.664143   8.832279   7.661450   9.390037   8.695056
    36  H    7.718550   6.617275   5.238390   7.077821   6.178505
    37  H    7.869175   7.000550   6.017300   7.401277   6.780551
    38  H    6.092685   4.983044   4.115665   5.078433   4.355552
    39  H    2.197314   2.826913   3.011024   4.183429   4.909468
    40  H    2.197598   2.826119   3.036169   4.160307   4.893422
    41  H    2.173643   3.475727   4.133919   4.712420   5.738182
    42  H    1.099652   2.137315   3.339460   2.839322   4.067121
    43  H    1.099646   2.137533   3.315662   2.872001   4.085117
    44  H    3.065512   2.218285   1.077824   3.264034   3.237482
    45  H    2.851590   2.154740   3.190271   1.014942   2.119466
    46  H    4.676643   3.296742   3.263341   2.162728   1.078383
    47  O    7.151561   5.653150   4.718340   5.157398   3.803156
    48  H    7.617592   6.123736   5.264154   5.533545   4.187233
    49  H    7.729900   6.238230   5.337168   5.691479   4.347377
                   21         22         23         24         25
    21  N    0.000000
    22  Zn   2.039993   0.000000
    23  H    8.759041   7.458583   0.000000
    24  H    7.441797   6.126091   1.773000   0.000000
    25  H    7.582966   6.603827   1.767921   1.777352   0.000000
    26  H    7.470735   5.871479   2.500997   2.542435   3.103333
    27  H    7.599254   6.351419   2.504288   3.099910   2.555560
    28  H    5.172801   3.295556   4.838547   3.801508   4.664238
    29  H    5.681093   5.110692   4.182699   3.854127   2.810401
    30  H    3.236957   3.285570   6.306343   5.396721   4.933173
    31  H    7.024238   5.904973   6.584316   4.889337   6.279775
    32  H    8.433104   7.315809   7.975629   6.385007   7.877143
    33  H    7.138607   6.351596   8.294105   6.566125   7.825021
    34  H    7.459162   5.933257   7.513355   5.970972   7.591575
    35  H    7.578115   6.382368   9.038693   7.398465   8.907008
    36  H    4.913855   3.228109   5.883722   4.278357   5.526931
    37  H    5.874467   5.140644   9.963375   8.253719   9.462866
    38  H    3.666629   3.353541   9.885120   8.271461   9.127730
    39  H    4.387170   5.742690  10.054570   8.596697   8.550796
    40  H    4.393371   5.747329   9.247377   7.998142   7.608735
    41  H    5.495959   7.071747  10.941953   9.646448   9.308307
    42  H    4.326057   6.232828  11.042723   9.874649   9.431263
    43  H    4.318520   6.227096  11.716920  10.357721  10.195447
    44  H    2.185672   3.154948   8.144061   6.685905   6.784275
    45  H    3.189299   5.164738  11.497521  10.306014  10.119560
    46  H    2.169298   3.419718  10.353313   9.202004   9.258478
    47  O    3.392162   2.084744   8.427609   7.329673   7.858984
    48  H    3.925565   2.751618   8.386957   7.468290   7.865915
    49  H    4.019764   2.759624   9.081687   7.945262   8.619355
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.756976   0.000000
    28  H    2.819660   3.882462   0.000000
    29  H    3.854748   2.815324   4.220319   0.000000
    30  H    5.412658   4.945289   4.249594   2.560197   0.000000
    31  H    6.484714   7.578436   5.373030   7.270574   7.074847
    32  H    7.905991   9.142888   6.809346   9.024386   8.797000
    33  H    8.104717   9.144354   6.617836   8.498726   7.853238
    34  H    6.694656   8.156331   5.155524   8.350216   8.002374
    35  H    8.261062   9.619497   6.433616   9.438105   8.703086
    36  H    4.676768   5.823399   2.553786   5.560208   5.027906
    37  H    8.881991   9.998886   6.483644   9.238652   7.839548
    38  H    8.504622   9.322493   5.809825   8.154235   6.256157
    39  H    9.799802   9.756878   8.112803   7.365310   5.490018
    40  H    9.131997   8.793613   7.802179   6.182963   4.480927
    41  H   10.858159  10.559564   9.401291   7.944655   6.165523
    42  H   10.515625  10.098654   8.883144   7.424013   5.242689
    43  H   11.091550  10.935648   9.152061   8.420544   6.115672
    44  H    7.452934   7.534226   5.549076   5.370852   3.289145
    45  H   10.348176  10.154128   8.243695   7.843145   5.313770
    46  H    8.764925   8.810407   6.423953   7.025154   4.590852
    47  O    6.368682   6.950099   3.752464   6.246135   4.652154
    48  H    6.223339   6.673796   3.860930   6.102610   4.683686
    49  H    6.962806   7.700714   4.283697   7.160310   5.594255
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.772694   0.000000
    33  H    1.777457   1.772305   0.000000
    34  H    2.535799   2.499568   3.096894   0.000000
    35  H    3.097650   2.498128   2.552332   1.755849   0.000000
    36  H    3.126504   4.497553   4.122502   3.029416   4.044881
    37  H    4.438401   4.553316   3.525755   3.712191   2.571420
    38  H    5.748103   6.502689   5.254676   5.352647   4.833320
    39  H    7.129166   8.330745   6.673683   8.657903   8.308099
    40  H    7.610533   9.044909   7.549123   9.264494   9.231656
    41  H    8.693257   9.934548   8.310902  10.350876  10.052976
    42  H    9.559755  10.952686   9.376719  10.805575  10.662169
    43  H    9.184794  10.377183   8.695509  10.295582   9.882612
    44  H    5.875786   7.341747   5.907757   7.006697   7.048328
    45  H    9.876056  11.199951   9.695553  10.456090  10.301405
    46  H    9.005994  10.325183   9.065325   9.072780   9.141657
    47  O    7.404533   8.637377   7.882417   6.786236   7.304329
    48  H    8.098103   9.387253   8.703619   7.495215   8.143638
    49  H    7.606376   8.677374   7.970972   6.690774   7.101379
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.218407   0.000000
    38  H    4.249730   2.557984   0.000000
    39  H    6.897672   6.811450   5.694798   0.000000
    40  H    7.087617   7.952371   6.655267   1.783891   0.000000
    41  H    8.454750   8.570372   7.332446   1.767055   1.767833
    42  H    8.470369   8.902606   7.035400   3.094296   2.537212
    43  H    8.312578   7.912695   6.145986   2.536233   3.094601
    44  H    4.677650   5.657391   4.164911   2.659053   2.727537
    45  H    8.075381   8.218400   5.853263   4.760390   4.725348
    46  H    6.608479   7.195273   4.683803   5.971763   5.948426
    47  O    4.414931   6.037903   4.150546   7.603887   7.608514
    48  H    5.030423   6.992573   5.121649   8.226583   8.053355
    49  H    4.686200   5.772822   3.976736   8.124837   8.300924
                   41         42         43         44         45
    41  H    0.000000
    42  H    2.490893   0.000000
    43  H    2.491148   1.760562   0.000000
    44  H    3.998799   3.836683   3.787661   0.000000
    45  H    5.009477   2.871056   2.927485   4.221871   0.000000
    46  H    6.765225   4.943341   4.970057   4.250385   2.556865
    47  O    8.851858   7.631175   7.625164   5.111672   5.877615
    48  H    9.360172   7.979083   8.150215   5.702572   6.183128
    49  H    9.448751   8.273260   8.097447   5.728977   6.363062
                   46         47         48         49
    46  H    0.000000
    47  O    3.470871   0.000000
    48  H    3.726788   0.977522   0.000000
    49  H    3.925872   0.977386   1.611480   0.000000
 Stoichiometry    C15H26N6OZn(2+)
 Framework group  C1[X(C15H26N6OZn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.381312   -3.135901    1.850472
      2          6           0       -3.937035   -3.430191    0.391236
      3          6           0       -2.578163   -2.869954    0.080423
      4          6           0       -2.173875   -1.773319   -0.663218
      5          7           0       -1.391656   -3.391427    0.618727
      6          6           0       -0.334021   -2.632585    0.213831
      7          7           0       -0.774805   -1.626095   -0.569391
      8          6           0       -3.144980    3.735553    2.297245
      9          6           0       -3.083511    3.976210    0.764130
     10          6           0       -1.934188    3.258732    0.107730
     11          6           0       -1.736564    1.921275   -0.196032
     12          7           0       -0.745803    3.890294   -0.284956
     13          6           0        0.118193    2.966509   -0.796437
     14          7           0       -0.456850    1.745773   -0.759552
     15          6           0        4.085655   -0.126336    3.393677
     16          6           0        4.872175   -0.328478    2.080924
     17          6           0        3.986422   -0.328806    0.864173
     18          6           0        2.622849   -0.137537    0.714119
     19          7           0        4.459687   -0.547251   -0.440011
     20          6           0        3.418725   -0.489424   -1.320608
     21          7           0        2.275865   -0.239332   -0.650112
     22         30           0        0.337801   -0.064372   -1.262376
     23          1           0       -5.381886   -3.545883    2.023156
     24          1           0       -4.418543   -2.057577    2.044182
     25          1           0       -3.706238   -3.593581    2.584826
     26          1           0       -4.659781   -2.994501   -0.306978
     27          1           0       -3.947480   -4.514095    0.213045
     28          1           0       -2.786351   -1.113340   -1.256701
     29          1           0       -1.332926   -4.212005    1.212495
     30          1           0        0.691598   -2.822983    0.486871
     31          1           0       -3.272036    2.670894    2.526568
     32          1           0       -3.995734    4.277004    2.724351
     33          1           0       -2.234907    4.088956    2.796417
     34          1           0       -4.022002    3.641353    0.307100
     35          1           0       -3.010229    5.053198    0.564040
     36          1           0       -2.412368    1.097847   -0.034977
     37          1           0       -0.561725    4.884899   -0.203230
     38          1           0        1.106573    3.198254   -1.159942
     39          1           0        3.561113    0.837049    3.404121
     40          1           0        3.354503   -0.928601    3.552643
     41          1           0        4.774859   -0.134735    4.243727
     42          1           0        5.424921   -1.277932    2.128291
     43          1           0        5.627163    0.464761    1.980985
     44          1           0        1.893356    0.073569    1.478959
     45          1           0        5.428355   -0.720976   -0.688223
     46          1           0        3.518718   -0.624957   -2.385758
     47          8           0        0.205628   -0.218596   -3.337202
     48          1           0        0.105120   -1.065557   -3.814804
     49          1           0        0.109600    0.540634   -3.945176
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1959404      0.1534726      0.1178279
 Standard basis: LANL2DZ (5D, 7F)
 There are   270 symmetry adapted cartesian basis functions of A   symmetry.
 There are   268 symmetry adapted basis functions of A   symmetry.
   268 basis functions,   693 primitive gaussians,   270 cartesian basis functions
    88 alpha electrons       88 beta electrons
       nuclear repulsion energy      2014.4175204461 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12811 LenP2D=   49820.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   268 RedAO= T EigKep=  1.62D-03  NBF=   268
 NBsUse=   268 1.00D-06 EigRej= -1.00D+00 NBFU=   268
 Lowest energy guess from the checkpoint file:  "crystal_high_re_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000180   -0.000088    0.000172 Ang=  -0.03 deg.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000316    0.000157   -0.000305 Ang=   0.05 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1056.09085035     A.U. after    4 cycles
            NFock=  4  Conv=0.60D-08     -V/T= 1.9603
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12811 LenP2D=   49820.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000005782   -0.000029637   -0.000055289
      3        6          -0.000009896    0.000029684   -0.000003101
      4        6          -0.000006284    0.000038903    0.000099309
      5        7          -0.000014172   -0.000093474   -0.000087268
      6        6          -0.000000611    0.000197333    0.000282613
      7        7          -0.000035556   -0.000163140   -0.000285680
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000052696    0.000026831   -0.000017480
     10        6          -0.000111634   -0.000168922    0.000150397
     11        6          -0.000110623    0.000077852   -0.000211282
     12        7           0.000245770    0.000021438    0.000116625
     13        6          -0.000125704    0.000087094   -0.000027523
     14        7          -0.000022861   -0.000087254    0.000078598
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000008687   -0.000021384    0.000005119
     17        6          -0.000046180   -0.000006236    0.000036929
     18        6           0.000047029    0.000054691   -0.000016687
     19        7          -0.000026099   -0.000058521   -0.000007172
     20        6           0.000058319    0.000137289   -0.000037562
     21        7          -0.000049489   -0.000180526    0.000002534
     22       30           0.000127102    0.000006318   -0.000119329
     23        1           0.000003747   -0.000001926   -0.000002544
     24        1          -0.000007560   -0.000009310   -0.000005804
     25        1           0.000004827   -0.000011847   -0.000001109
     26        1          -0.000009056   -0.000011361    0.000008853
     27        1           0.000001534   -0.000001206    0.000013692
     28        1           0.000020966    0.000059970    0.000053272
     29        1          -0.000000750   -0.000006773   -0.000005072
     30        1          -0.000001795   -0.000008583   -0.000020689
     31        1           0.000001128    0.000017070    0.000003094
     32        1          -0.000009048    0.000011942    0.000003880
     33        1           0.000002717    0.000010230    0.000020761
     34        1          -0.000004393   -0.000037774    0.000018029
     35        1          -0.000043565    0.000006549   -0.000053359
     36        1           0.000003802   -0.000001184    0.000038090
     37        1           0.000013751   -0.000002717    0.000011379
     38        1          -0.000048547   -0.000010991   -0.000078056
     39        1           0.000008825   -0.000007085    0.000007981
     40        1          -0.000001765    0.000000928   -0.000004989
     41        1           0.000007625    0.000006950    0.000004374
     42        1           0.000014021    0.000013124   -0.000028062
     43        1          -0.000013980    0.000024256    0.000012298
     44        1           0.000003662    0.000006034    0.000003879
     45        1           0.000000368   -0.000013433    0.000003789
     46        1          -0.000003938   -0.000018062    0.000004341
     47        8           0.000256731    0.000341547    0.000157467
     48        1          -0.000097773   -0.000076363    0.000097825
     49        1          -0.000089954   -0.000150148   -0.000108595
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000341547 RMS     0.000078744

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000299663 RMS     0.000040212
 Search for a local minimum.
 Step number  37 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   18   19   20   21   22
                                                     23   24   25   26   27
                                                     28   29   30   31   32
                                                     33   35   34   36   37
 ITU=  0  0 -1  1  1  0  1  0  0  0  0  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---   -8.82377   0.00000   0.00041   0.00055   0.00186
     Eigenvalues ---    0.00229   0.00231   0.00237   0.00263   0.00668
     Eigenvalues ---    0.00817   0.01157   0.01440   0.01460   0.01607
     Eigenvalues ---    0.01809   0.01855   0.01858   0.01909   0.01977
     Eigenvalues ---    0.01996   0.02031   0.02070   0.02229   0.02253
     Eigenvalues ---    0.02400   0.03105   0.03406   0.03988   0.04045
     Eigenvalues ---    0.04143   0.04181   0.04323   0.04652   0.05235
     Eigenvalues ---    0.05307   0.05311   0.05333   0.05350   0.05364
     Eigenvalues ---    0.05448   0.05548   0.05557   0.05584   0.06349
     Eigenvalues ---    0.07080   0.08255   0.08770   0.09399   0.09429
     Eigenvalues ---    0.09444   0.10744   0.11348   0.11528   0.12174
     Eigenvalues ---    0.12869   0.12890   0.12916   0.14805   0.15912
     Eigenvalues ---    0.15982   0.15986   0.15993   0.15997   0.15999
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16002   0.16004
     Eigenvalues ---    0.16007   0.16012   0.16016   0.16026   0.16068
     Eigenvalues ---    0.16110   0.16422   0.16494   0.19724   0.20736
     Eigenvalues ---    0.21678   0.22623   0.22764   0.22874   0.23175
     Eigenvalues ---    0.23406   0.23701   0.24597   0.24790   0.24848
     Eigenvalues ---    0.25362   0.27218   0.27430   0.28037   0.31740
     Eigenvalues ---    0.31986   0.32230   0.33113   0.33715   0.33722
     Eigenvalues ---    0.33768   0.33789   0.33854   0.33917   0.34020
     Eigenvalues ---    0.34023   0.34091   0.34112   0.34172   0.34231
     Eigenvalues ---    0.34255   0.34361   0.35734   0.35879   0.36195
     Eigenvalues ---    0.36303   0.36338   0.36353   0.37408   0.39371
     Eigenvalues ---    0.40237   0.42572   0.42783   0.42973   0.44089
     Eigenvalues ---    0.45415   0.45422   0.45530   0.45576   0.45686
     Eigenvalues ---    0.47751   0.48713   0.49450   0.49919   0.53240
     Eigenvalues ---    0.54325   0.54733   0.552711000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 Eigenvalue     2 is   1.57D-06 Eigenvector:
                          D56       D54       D52       D55       D53
   1                    0.40925   0.40806   0.40352   0.36530   0.36411
                          D51       D10       D14       D12       D79
   1                    0.35957   0.08332   0.08217   0.07926  -0.07293
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-8.82376890D+00 EMin=-8.82376887D+00
 I=     1 Eig=   -8.82D+00 Dot1= -2.52D-04
 I=     1 Stepn= -6.00D-01 RXN=   6.00D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  2.52D-04.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad=  2.74D-05.
 Quartic linear search produced a step of -0.04720.
 Iteration  1 RMS(Cart)=  0.17903401 RMS(Int)=  0.00412200
 Iteration  2 RMS(Cart)=  0.01314603 RMS(Int)=  0.00079635
 Iteration  3 RMS(Cart)=  0.00004018 RMS(Int)=  0.00079612
 New curvilinear step failed, DQL= 3.87D-05 SP=-7.34D-04.
 ITry= 1 IFail=1 DXMaxC= 7.88D-01 DCOld= 1.00D+10 DXMaxT= 9.02D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09008643 RMS(Int)=  0.00103548
 Iteration  2 RMS(Cart)=  0.00336958 RMS(Int)=  0.00019861
 Iteration  3 RMS(Cart)=  0.00000232 RMS(Int)=  0.00019861
 Iteration  4 RMS(Cart)=  0.00000364 RMS(Int)=  0.00019861
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00019861
 ITry= 2 IFail=0 DXMaxC= 4.01D-01 DCOld= 1.00D+10 DXMaxT= 9.02D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39528   0.00000   0.00000   0.00000   0.00000  -6.39528
    Y1       -5.00426  -0.00002   0.00000   0.00000   0.00000  -5.00426
    Z1        5.81252  -0.00002   0.00000   0.00000   0.00000   5.81252
    X8       -3.86642  -0.00004   0.00000   0.00000   0.00000  -3.86642
    Y8        7.95290   0.00001   0.00000   0.00000   0.00000   7.95290
    Z8        5.10348   0.00007   0.00000   0.00000   0.00000   5.10348
   X15        9.87691   0.00003   0.00000   0.00000   0.00000   9.87691
   Y15        0.52826   0.00001   0.00000   0.00000   0.00000   0.52826
   Z15        4.60239   0.00001   0.00000   0.00000   0.00000   4.60239
    R1        2.93569   0.00001   0.00001   0.02258   0.01131   2.94699
    R2        2.06928   0.00000   0.00000   0.00820   0.00400   2.07327
    R3        2.07155  -0.00001   0.00000  -0.03292  -0.01643   2.05512
    R4        2.07394   0.00001   0.00000   0.01217   0.00615   2.08009
    R5        2.83900   0.00001   0.00000   0.00046   0.00033   2.83933
    R6        2.06982   0.00000   0.00000  -0.00697  -0.00349   2.06634
    R7        2.07587   0.00000   0.00000   0.00544   0.00272   2.07860
    R8        2.61784   0.00001  -0.00002  -0.06180  -0.03093   2.58691
    R9        2.65202   0.00000   0.00003   0.06068   0.03051   2.68253
   R10        2.66436   0.00003   0.00002   0.04161   0.02075   2.68511
   R11        2.03786   0.00000   0.00000   0.00101   0.00051   2.03836
   R12        2.57612   0.00000  -0.00002  -0.02580  -0.01277   2.56335
   R13        1.91726   0.00000   0.00000  -0.00108  -0.00054   1.91672
   R14        2.54991   0.00001   0.00001   0.02734   0.01365   2.56355
   R15        2.03766   0.00000   0.00000   0.00461   0.00231   2.03997
   R16        3.85296   0.00003  -0.00003  -0.02639  -0.01314   3.83982
   R17        2.93494  -0.00004   0.00001   0.05840   0.02920   2.96414
   R18        2.07201  -0.00002   0.00000  -0.06260  -0.03129   2.04073
   R19        2.06955   0.00001   0.00000   0.05055   0.02525   2.09480
   R20        2.07207   0.00001   0.00000  -0.01596  -0.00796   2.06411
   R21        2.84501  -0.00006   0.00000  -0.01825  -0.00910   2.83591
   R22        2.07162   0.00001   0.00000  -0.02230  -0.01115   2.06047
   R23        2.07467   0.00002   0.00000  -0.02222  -0.01111   2.06355
   R24        2.61856  -0.00005  -0.00002  -0.14656  -0.07326   2.54530
   R25        2.64921   0.00010   0.00005   0.11637   0.05822   2.70743
   R26        2.66312   0.00001  -0.00001  -0.07350  -0.03671   2.62641
   R27        2.03590   0.00001   0.00001   0.03439   0.01721   2.05310
   R28        2.57827  -0.00008  -0.00003  -0.07701  -0.03853   2.53973
   R29        1.91768   0.00000   0.00000  -0.00198  -0.00099   1.91669
   R30        2.55094   0.00001   0.00003   0.05544   0.02772   2.57866
   R31        2.03770   0.00000   0.00000   0.01157   0.00579   2.04349
   R32        3.85473  -0.00002  -0.00014  -0.11109  -0.05566   3.79907
   R33        2.91704   0.00000  -0.00002  -0.01489  -0.00754   2.90950
   R34        2.07299  -0.00001   0.00001  -0.02247  -0.01119   2.06180
   R35        2.07309   0.00000   0.00000   0.00303   0.00161   2.07471
   R36        2.06807   0.00001   0.00000   0.01732   0.00857   2.07664
   R37        2.84405  -0.00001   0.00000  -0.02097  -0.01039   2.83366
   R38        2.07804   0.00000   0.00000   0.00247   0.00124   2.07928
   R39        2.07803   0.00000   0.00000   0.00878   0.00439   2.08242
   R40        2.61741  -0.00005   0.00000  -0.08292  -0.04129   2.57612
   R41        2.65410   0.00002   0.00000   0.02856   0.01424   2.66835
   R42        2.66705   0.00000   0.00002   0.00954   0.00491   2.67196
   R43        2.03679   0.00000   0.00000   0.00882   0.00441   2.04121
   R44        2.57890  -0.00002  -0.00002  -0.03210  -0.01615   2.56276
   R45        1.91796   0.00000   0.00000   0.00224   0.00112   1.91908
   R46        2.54815   0.00002   0.00001   0.04967   0.02484   2.57299
   R47        2.03785   0.00000   0.00000   0.00357   0.00179   2.03964
   R48        3.85503  -0.00002   0.00001   0.00004   0.00016   3.85518
   R49        3.93960  -0.00018  -0.00025  -0.13999  -0.07024   3.86936
   R50        1.84725   0.00005   0.00002   0.04149   0.02076   1.86801
   R51        1.84699  -0.00002   0.00000  -0.02413  -0.01206   1.83493
    A1        1.91615   0.00000   0.00000   0.00032   0.00021   1.91636
    A2        1.94126   0.00000  -0.00001  -0.00275  -0.00140   1.93985
    A3        1.95370  -0.00001   0.00000  -0.01215  -0.00611   1.94758
    A4        1.88535   0.00000  -0.00001   0.00078   0.00043   1.88578
    A5        1.87591   0.00000   0.00000   0.00293   0.00149   1.87740
    A6        1.88901   0.00001   0.00001   0.01157   0.00573   1.89474
    A7        1.96315  -0.00001   0.00001  -0.01367  -0.00656   1.95659
    A8        1.91210   0.00000  -0.00001  -0.00711  -0.00364   1.90846
    A9        1.91407  -0.00001   0.00000   0.00523   0.00253   1.91660
   A10        1.89297   0.00002   0.00003   0.02524   0.01258   1.90555
   A11        1.92090   0.00001  -0.00003  -0.00424  -0.00223   1.91867
   A12        1.85752   0.00000  -0.00001  -0.00482  -0.00239   1.85513
   A13        2.30532   0.00005   0.00009   0.09885   0.04958   2.35490
   A14        2.14933  -0.00005  -0.00008  -0.08728  -0.04345   2.10588
   A15        1.82690  -0.00001  -0.00001  -0.01166  -0.00616   1.82075
   A16        1.91403   0.00001   0.00000   0.01444   0.00675   1.92078
   A17        2.23211   0.00001   0.00003   0.01505   0.00764   2.23975
   A18        2.13685  -0.00003  -0.00002  -0.03041  -0.01511   2.12174
   A19        1.91258   0.00000   0.00001   0.01900   0.00932   1.92190
   A20        2.18212   0.00000  -0.00001  -0.01049  -0.00517   2.17696
   A21        2.18846   0.00000   0.00000  -0.00843  -0.00413   2.18433
   A22        1.91152   0.00002   0.00000  -0.01872  -0.01002   1.90151
   A23        2.17055   0.00000   0.00003   0.02928   0.01450   2.18505
   A24        2.20111  -0.00002  -0.00003  -0.01063  -0.00549   2.19561
   A25        1.85969  -0.00003   0.00000  -0.00176  -0.00149   1.85820
   A26        2.21287   0.00000  -0.00003   0.00796   0.00399   2.21686
   A27        2.20230   0.00002   0.00005  -0.01205  -0.00566   2.19665
   A28        1.94067   0.00001  -0.00001  -0.02331  -0.01169   1.92899
   A29        1.91677  -0.00001   0.00001  -0.00461  -0.00230   1.91447
   A30        1.94614   0.00002  -0.00001  -0.01295  -0.00651   1.93963
   A31        1.88439   0.00000   0.00000   0.01518   0.00758   1.89197
   A32        1.89011  -0.00001   0.00000   0.02395   0.01193   1.90204
   A33        1.88375  -0.00001   0.00000   0.00369   0.00184   1.88559
   A34        1.96791   0.00001   0.00001  -0.08764  -0.04365   1.92425
   A35        1.90744   0.00001  -0.00001   0.00613   0.00322   1.91066
   A36        1.91193   0.00000   0.00000   0.02853   0.01428   1.92621
   A37        1.90309  -0.00002   0.00001   0.04892   0.02432   1.92741
   A38        1.91461  -0.00001   0.00000   0.02206   0.01099   1.92560
   A39        1.85543  -0.00001   0.00000  -0.01368  -0.00703   1.84840
   A40        2.29753   0.00009   0.00004  -0.01248  -0.00610   2.29143
   A41        2.15864  -0.00009  -0.00001   0.03452   0.01739   2.17603
   A42        1.82608   0.00000  -0.00003  -0.02194  -0.01125   1.81484
   A43        1.91491   0.00000   0.00002   0.02449   0.01196   1.92688
   A44        2.23379  -0.00002  -0.00004  -0.03192  -0.01596   2.21783
   A45        2.13437   0.00002   0.00001   0.00678   0.00342   2.13780
   A46        1.91430  -0.00002   0.00001   0.02655   0.01290   1.92720
   A47        2.18065   0.00002  -0.00002  -0.02135  -0.01069   2.16996
   A48        2.18822   0.00001   0.00000  -0.00547  -0.00281   2.18540
   A49        1.90953   0.00002   0.00000  -0.07826  -0.03946   1.87007
   A50        2.16677   0.00001   0.00005   0.07388   0.03695   2.20372
   A51        2.20685  -0.00003  -0.00004   0.00392   0.00195   2.20880
   A52        1.85995   0.00000  -0.00001   0.04944   0.02432   1.88427
   A53        2.16861   0.00001   0.00000  -0.01043  -0.00516   2.16345
   A54        2.25209  -0.00001   0.00000  -0.03516  -0.01760   2.23450
   A55        1.94630   0.00001   0.00001   0.01043   0.00523   1.95153
   A56        1.94664  -0.00001   0.00001   0.00368   0.00181   1.94845
   A57        1.91631   0.00000   0.00001  -0.00352  -0.00167   1.91463
   A58        1.89882   0.00000  -0.00001  -0.00475  -0.00248   1.89634
   A59        1.87599  -0.00001  -0.00001  -0.00521  -0.00258   1.87342
   A60        1.87713   0.00000   0.00000  -0.00138  -0.00069   1.87644
   A61        1.96893  -0.00002   0.00002  -0.01392  -0.00667   1.96227
   A62        1.90980   0.00001   0.00002   0.01705   0.00847   1.91827
   A63        1.90991   0.00000  -0.00001   0.00559   0.00266   1.91258
   A64        1.90760   0.00000  -0.00001  -0.00673  -0.00343   1.90417
   A65        1.90790   0.00001  -0.00002   0.00272   0.00127   1.90917
   A66        1.85629   0.00000   0.00000  -0.00417  -0.00207   1.85422
   A67        2.30092  -0.00001   0.00004   0.01053   0.00559   2.30650
   A68        2.15609   0.00000  -0.00004  -0.01788  -0.00925   2.14684
   A69        1.82618   0.00001   0.00000   0.00735   0.00366   1.82983
   A70        1.91431   0.00000   0.00000   0.01518   0.00751   1.92182
   A71        2.23506  -0.00001  -0.00001  -0.01670  -0.00832   2.22674
   A72        2.13371   0.00000   0.00001   0.00153   0.00081   2.13453
   A73        1.91300   0.00000   0.00001   0.00717   0.00365   1.91665
   A74        2.18379   0.00000  -0.00001  -0.00882  -0.00445   2.17933
   A75        2.18640   0.00000   0.00000   0.00166   0.00080   2.18720
   A76        1.91081  -0.00001   0.00001  -0.01979  -0.00981   1.90100
   A77        2.16675   0.00001   0.00000   0.01044   0.00517   2.17192
   A78        2.20563   0.00000  -0.00001   0.00937   0.00462   2.21025
   A79        1.86048   0.00000  -0.00001  -0.00990  -0.00502   1.85546
   A80        2.11472  -0.00002   0.00005   0.03165   0.01631   2.13102
   A81        2.30753   0.00003  -0.00003  -0.02182  -0.01132   2.29621
   A82        1.96422  -0.00009   0.00000   0.00660   0.00328   1.96750
   A83        1.92914   0.00002  -0.00005  -0.02818  -0.01401   1.91513
   A84        1.82038  -0.00002  -0.00012  -0.01576  -0.00819   1.81220
   A85        1.95220   0.00009   0.00002   0.04718   0.02364   1.97584
   A86        1.86114   0.00002   0.00011  -0.00775  -0.00373   1.85741
   A87        1.93113  -0.00003   0.00004  -0.00618  -0.00332   1.92782
   A88        2.16142  -0.00025  -0.00005  -0.04520  -0.02266   2.13876
   A89        2.17468   0.00030   0.00011   0.11674   0.05847   2.23315
   A90        1.93802  -0.00006  -0.00008  -0.07504  -0.03761   1.90041
    D1        3.12308   0.00001   0.00000   0.01153   0.00577   3.12886
    D2        1.01637   0.00000  -0.00005  -0.00651  -0.00332   1.01304
    D3       -1.01636   0.00000  -0.00003   0.00040   0.00021  -1.01615
    D4        1.03736   0.00001   0.00001   0.01210   0.00599   1.04335
    D5       -1.06935   0.00000  -0.00004  -0.00595  -0.00311  -1.07246
    D6       -3.10208   0.00000  -0.00002   0.00096   0.00043  -3.10166
    D7       -1.07827   0.00000   0.00000   0.00766   0.00388  -1.07439
    D8        3.09820  -0.00001  -0.00005  -0.01039  -0.00521   3.09299
    D9        1.06547   0.00000  -0.00003  -0.00348  -0.00168   1.06379
   D10       -1.83860  -0.00001  -0.00030  -0.00372  -0.00217  -1.84078
   D11        1.23189   0.00000  -0.00013  -0.00699  -0.00354   1.22836
   D12        0.27907   0.00000  -0.00028  -0.00411  -0.00237   0.27671
   D13       -2.93361   0.00000  -0.00011  -0.00737  -0.00373  -2.93734
   D14        2.30469   0.00001  -0.00029   0.00217   0.00072   2.30541
   D15       -0.90800   0.00001  -0.00012  -0.00110  -0.00064  -0.90864
   D16        3.07188   0.00006   0.00003   0.07080   0.03558   3.10746
   D17       -0.09110   0.00002   0.00034   0.02140   0.01085  -0.08025
   D18       -0.00819   0.00005  -0.00011   0.07695   0.03837   0.03018
   D19        3.11201   0.00002   0.00020   0.02755   0.01364   3.12566
   D20       -3.08363   0.00001  -0.00017  -0.00393  -0.00225  -3.08588
   D21        0.06523  -0.00001  -0.00010  -0.01550  -0.00793   0.05730
   D22        0.00343   0.00002  -0.00004  -0.00139  -0.00065   0.00278
   D23       -3.13088  -0.00001   0.00003  -0.01297  -0.00633  -3.13721
   D24        0.01004  -0.00011   0.00023  -0.12487  -0.06249  -0.05245
   D25       -2.99933  -0.00006   0.00009  -0.07759  -0.03895  -3.03828
   D26       -3.11155  -0.00007  -0.00007  -0.07931  -0.04003   3.13161
   D27        0.16226  -0.00003  -0.00021  -0.03203  -0.01649   0.14577
   D28        0.00278  -0.00009   0.00018  -0.07792  -0.03880  -0.03602
   D29       -3.13795   0.00001   0.00014   0.01233   0.00645  -3.13150
   D30        3.13707  -0.00006   0.00011  -0.06630  -0.03310   3.10397
   D31       -0.00366   0.00003   0.00007   0.02395   0.01215   0.00849
   D32       -0.00773   0.00012  -0.00025   0.12274   0.06073   0.05300
   D33        3.00268   0.00007  -0.00012   0.07779   0.03848   3.04116
   D34        3.13298   0.00002  -0.00020   0.03055   0.01516  -3.13505
   D35       -0.13979  -0.00002  -0.00007  -0.01441  -0.00710  -0.14689
   D36        0.81546  -0.00006   0.00013  -0.05131  -0.02555   0.78991
   D37        3.01212   0.00000   0.00011  -0.00587  -0.00277   3.00935
   D38       -1.19504  -0.00003   0.00006  -0.03617  -0.01796  -1.21301
   D39       -2.16893  -0.00001  -0.00003   0.00373   0.00185  -2.16708
   D40        0.02773   0.00006  -0.00005   0.04917   0.02463   0.05236
   D41        2.10376   0.00003  -0.00010   0.01887   0.00943   2.11319
   D42       -1.05658   0.00000   0.00002  -0.00862  -0.00435  -1.06093
   D43        1.06288  -0.00001   0.00002  -0.00044  -0.00013   1.06274
   D44        3.08921   0.00000   0.00001   0.00268   0.00138   3.09058
   D45       -3.14114   0.00000   0.00001  -0.00978  -0.00495   3.13710
   D46       -1.02168   0.00000   0.00002  -0.00161  -0.00073  -1.02241
   D47        1.00465   0.00000   0.00001   0.00152   0.00078   1.00543
   D48        1.05482   0.00001   0.00001  -0.00310  -0.00162   1.05320
   D49       -3.10891   0.00000   0.00002   0.00508   0.00260  -3.10631
   D50       -1.08258   0.00001   0.00001   0.00820   0.00411  -1.07847
   D51        1.29980   0.00006  -0.00030   0.02182   0.01038   1.31017
   D52       -1.78801   0.00005  -0.00040   0.01942   0.00932  -1.77869
   D53       -0.82213   0.00005  -0.00029   0.03767   0.01860  -0.80353
   D54        2.37325   0.00004  -0.00039   0.03526   0.01755   2.39080
   D55       -2.84750   0.00007  -0.00029   0.01400   0.00651  -2.84098
   D56        0.34788   0.00006  -0.00039   0.01160   0.00546   0.35335
   D57       -3.09480   0.00000  -0.00009   0.00826   0.00444  -3.09036
   D58        0.03068  -0.00004  -0.00029  -0.03733  -0.01869   0.01199
   D59        0.00054   0.00001  -0.00001   0.01166   0.00601   0.00655
   D60        3.12602  -0.00003  -0.00021  -0.03393  -0.01712   3.10890
   D61        3.09819   0.00006   0.00002   0.05713   0.02920   3.12738
   D62       -0.04778   0.00000   0.00004  -0.00655  -0.00253  -0.05031
   D63       -0.00187   0.00005  -0.00006   0.05550   0.02849   0.02662
   D64        3.13535  -0.00001  -0.00004  -0.00818  -0.00324   3.13211
   D65        0.00097  -0.00006   0.00007  -0.07436  -0.03765  -0.03668
   D66        3.07203  -0.00004  -0.00002  -0.02224  -0.01113   3.06090
   D67       -3.12560  -0.00002   0.00026  -0.03141  -0.01555  -3.14115
   D68       -0.05455  -0.00001   0.00017   0.02071   0.01097  -0.04358
   D69        0.00257  -0.00008   0.00011  -0.10548  -0.05184  -0.04926
   D70       -3.13029  -0.00005  -0.00003  -0.05162  -0.02521   3.12769
   D71       -3.13462  -0.00003   0.00009  -0.04141  -0.01974   3.12883
   D72        0.01571   0.00000  -0.00005   0.01245   0.00688   0.02259
   D73       -0.00215   0.00008  -0.00011   0.10879   0.05424   0.05209
   D74       -3.06867   0.00007  -0.00001   0.05170   0.02552  -3.04315
   D75        3.13046   0.00005   0.00003   0.05380   0.02773  -3.12499
   D76        0.06394   0.00004   0.00013  -0.00329  -0.00098   0.06295
   D77       -0.17464   0.00003   0.00032  -0.02822  -0.01358  -0.18823
   D78       -2.35877   0.00000   0.00036  -0.03300  -0.01631  -2.37507
   D79        1.81109  -0.00003   0.00024  -0.04826  -0.02389   1.78720
   D80        2.87987   0.00005   0.00020   0.03994   0.02033   2.90020
   D81        0.69575   0.00002   0.00025   0.03516   0.01760   0.71335
   D82       -1.41758  -0.00001   0.00012   0.01991   0.01002  -1.40756
   D83       -1.06470   0.00000   0.00000  -0.00369  -0.00177  -1.06646
   D84        3.09091   0.00000  -0.00002   0.00215   0.00111   3.09203
   D85        1.06335  -0.00001  -0.00002  -0.00565  -0.00276   1.06059
   D86        1.06216   0.00000  -0.00001   0.00020   0.00005   1.06221
   D87       -1.06542   0.00000  -0.00002   0.00605   0.00293  -1.06249
   D88       -3.09298   0.00000  -0.00002  -0.00176  -0.00094  -3.09392
   D89        3.14114   0.00000   0.00001  -0.00149  -0.00076   3.14038
   D90        1.01356   0.00000  -0.00001   0.00435   0.00212   1.01568
   D91       -1.01400   0.00000  -0.00001  -0.00345  -0.00175  -1.01575
   D92        0.04416   0.00002   0.00022   0.00445   0.00240   0.04656
   D93       -3.09650   0.00002   0.00016   0.01144   0.00582  -3.09068
   D94        2.17298   0.00003   0.00024   0.01203   0.00629   2.17926
   D95       -0.96768   0.00003   0.00019   0.01902   0.00971  -0.95797
   D96       -2.08502   0.00003   0.00023   0.00478   0.00259  -2.08243
   D97        1.05751   0.00003   0.00018   0.01177   0.00602   1.06352
   D98       -3.13946   0.00001  -0.00004   0.00789   0.00389  -3.13557
   D99        0.01705   0.00000   0.00005   0.00707   0.00359   0.02064
   D100       0.00133   0.00001   0.00001   0.00185   0.00092   0.00224
   D101      -3.12535   0.00000   0.00009   0.00104   0.00062  -3.12474
   D102       3.13911   0.00001  -0.00001  -0.00050  -0.00017   3.13895
   D103      -0.00300   0.00001   0.00006   0.00103   0.00061  -0.00239
   D104      -0.00176   0.00001  -0.00005   0.00488   0.00246   0.00070
   D105       3.13931   0.00000   0.00002   0.00641   0.00324  -3.14064
   D106      -0.00043  -0.00002   0.00004  -0.00794  -0.00392  -0.00435
   D107       3.11254   0.00000   0.00005  -0.01080  -0.00532   3.10722
   D108       3.12727  -0.00002  -0.00004  -0.00738  -0.00373   3.12354
   D109      -0.04294   0.00000  -0.00003  -0.01023  -0.00513  -0.04808
   D110       0.00157  -0.00003   0.00007  -0.01020  -0.00503  -0.00346
   D111      -3.14119   0.00000   0.00006   0.00467   0.00235  -3.13884
   D112      -3.13950  -0.00002   0.00001  -0.01173  -0.00582   3.13787
   D113       0.00093   0.00001  -0.00001   0.00313   0.00157   0.00250
   D114      -0.00070   0.00003  -0.00007   0.01096   0.00539   0.00469
   D115      -3.10922   0.00001  -0.00008   0.01297   0.00632  -3.10290
   D116      -3.14109   0.00000  -0.00005  -0.00432  -0.00220   3.13990
   D117       0.03357  -0.00002  -0.00007  -0.00231  -0.00127   0.03230
   D118      -1.15915   0.00000   0.00008  -0.00762  -0.00380  -1.16295
   D119       1.04425  -0.00003   0.00006   0.01511   0.00756   1.05180
   D120       3.11652   0.00003   0.00023   0.03190   0.01613   3.13265
   D121       1.94541   0.00003   0.00010  -0.01069  -0.00529   1.94012
   D122      -2.13438  -0.00001   0.00007   0.01204   0.00608  -2.12831
   D123      -0.06211   0.00006   0.00025   0.02883   0.01465  -0.04747
   D124      -0.53777   0.00002   0.00045   0.02952   0.01515  -0.52262
   D125       2.44644  -0.00006   0.00017  -0.00710  -0.00344   2.44301
   D126      -2.61957   0.00012   0.00045   0.03321   0.01704  -2.60252
   D127       0.36464   0.00004   0.00018  -0.00341  -0.00155   0.36310
   D128       1.53690   0.00002   0.00034  -0.01579  -0.00748   1.52942
   D129      -1.76207  -0.00006   0.00006  -0.05241  -0.02607  -1.78814
         Item               Value     Threshold  Converged?
 Maximum Force            0.000300     0.000450     YES
 RMS     Force            0.000041     0.000300     YES
 Maximum Displacement     0.400677     0.001800     NO 
 RMS     Displacement     0.089303     0.001200     NO 
 Predicted change in Energy=-3.968031D-01
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384237   -2.648138    3.075852
      2          6           0       -3.301426   -2.984181    1.555259
      3          6           0       -2.076020   -2.398485    0.912711
      4          6           0       -1.834521   -1.343810    0.074074
      5          7           0       -0.787078   -2.915107    1.207341
      6          6           0        0.163929   -2.188285    0.569131
      7          7           0       -0.440833   -1.231814   -0.179011
      8          6           0       -2.046020    4.208494    2.700645
      9          6           0       -2.366953    4.397623    1.176967
     10          6           0       -1.380482    3.637033    0.340020
     11          6           0       -1.259373    2.319812    0.086178
     12          7           0       -0.269059    4.225479   -0.346371
     13          6           0        0.435718    3.281496   -0.993240
     14          7           0       -0.140480    2.079230   -0.702390
     15          6           0        5.226633    0.279546    2.435482
     16          6           0        5.674553   -0.034058    0.996207
     17          6           0        4.526253   -0.058750    0.032195
     18          6           0        3.194689    0.187726    0.188920
     19          7           0        4.675754   -0.382844   -1.333982
     20          6           0        3.471130   -0.326467   -1.954346
     21          7           0        2.521089    0.021109   -1.043041
     22         30           0        0.500209    0.243163   -1.212298
     23          1           0       -4.297022   -3.081712    3.503088
     24          1           0       -3.413411   -1.573328    3.239075
     25          1           0       -2.528420   -3.063520    3.629615
     26          1           0       -4.191170   -2.598470    1.050053
     27          1           0       -3.314380   -4.074840    1.413219
     28          1           0       -2.548364   -0.685300   -0.395279
     29          1           0       -0.607619   -3.713011    1.807276
     30          1           0        1.226050   -2.375368    0.616377
     31          1           0       -2.111941    3.166070    2.974881
     32          1           0       -2.776851    4.777464    3.309723
     33          1           0       -1.046122    4.576533    2.941116
     34          1           0       -3.382094    4.055269    0.974112
     35          1           0       -2.350305    5.457297    0.913818
     36          1           0       -1.896566    1.520567    0.454388
     37          1           0       -0.069195    5.219698   -0.364341
     38          1           0        1.315686    3.443883   -1.600398
     39          1           0        4.755257    1.260793    2.508687
     40          1           0        4.526062   -0.475739    2.815092
     41          1           0        6.100055    0.285222    3.102341
     42          1           0        6.189746   -1.005874    0.967478
     43          1           0        6.412216    0.715630    0.667331
     44          1           0        2.681193    0.482982    1.092188
     45          1           0        5.555691   -0.622031   -1.780982
     46          1           0        3.313608   -0.533952   -3.001765
     47          8           0       -0.093349   -0.060091   -3.148348
     48          1           0       -0.317148   -0.955704   -3.501812
     49          1           0       -0.331233    0.608003   -3.811607
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.559482   0.000000
     3  C    2.540263   1.502507   0.000000
     4  C    3.621265   2.652647   1.368932   0.000000
     5  N    3.210582   2.539245   1.419534   2.202364   0.000000
     6  C    4.368592   3.689795   2.275874   2.225314   1.356465
     7  N    4.611262   3.776437   2.286223   1.420902   2.208016
     8  C    6.996071   7.390706   6.844690   6.145867   7.386514
     9  C    7.367725   7.450327   6.807464   5.870597   7.481507
    10  C    7.141651   7.000522   6.102395   5.008560   6.635881
    11  C    6.175250   5.870308   4.859259   3.708512   5.374425
    12  N    8.286287   8.049264   6.980494   5.800381   7.326004
    13  C    8.143103   7.727859   6.496435   5.261806   6.688474
    14  N    6.866227   6.381746   5.138560   3.897418   5.385960
    15  C    9.117482   9.173576   7.925871   7.620461   6.919455
    16  C    9.655050   9.464880   8.103633   7.678019   7.077972
    17  C    8.862541   8.494141   7.059723   6.489421   6.145830
    18  C    7.723908   7.357131   5.915466   5.258492   5.149682
    19  N    9.462644   8.874123   7.395735   6.729767   6.535534
    20  C    8.814142   8.077641   6.579069   5.770564   5.901666
    21  N    7.678738   7.048731   5.550929   4.699179   4.962817
    22  Zn   6.468135   5.703293   4.258043   3.102290   4.181678
    23  H    1.097130   2.189694   3.479899   4.565342   4.197370
    24  H    1.087524   2.199610   2.807396   3.544405   3.581332
    25  H    1.100736   2.215127   2.833462   4.010084   2.986923
    26  H    2.181162   1.093458   2.129017   2.842622   3.422403
    27  H    2.191964   1.099945   2.143411   3.382576   2.788301
    28  H    4.074330   3.107500   2.206570   1.078656   3.262294
    29  H    3.233086   2.802018   2.164354   3.181571   1.014287
    30  H    5.232414   4.663710   3.315421   3.274950   2.166389
    31  H    5.952641   6.423067   5.934485   5.369418   6.469944
    32  H    7.454071   7.974739   7.598097   6.987660   8.219176
    33  H    7.594788   8.010705   7.336621   6.625101   7.694008
    34  H    7.025167   7.063858   6.584872   5.688154   7.441414
    35  H    8.452306   8.519074   7.860569   6.872136   8.522147
    36  H    5.144253   4.845442   3.949840   2.890181   4.633909
    37  H    9.204742   9.024180   7.980910   6.810890   8.316285
    38  H    9.003849   8.520323   7.207819   5.970734   7.262353
    39  H    9.047253   9.156363   7.912257   7.492428   7.060391
    40  H    8.207323   8.315590   7.134669   6.980240   6.063402
    41  H    9.927592  10.073247   8.879468   8.647638   7.827242
    42  H    9.939991   9.712957   8.382437   8.080918   7.237318
    43  H   10.634208  10.432251   9.044782   8.520676   8.081070
    44  H    7.108324   6.930180   5.564723   4.976485   4.856869
    45  H   10.373826   9.754937   8.285819   7.653590   7.376923
    46  H    9.288075   8.398141   6.917204   6.051438   6.340513
    47  O    7.501239   6.400467   5.088347   3.881187   5.253989
    48  H    7.452317   6.212455   4.966212   3.903845   5.122130
    49  H    8.207336   7.108381   5.865359   4.600866   6.148979
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.356574   0.000000
     8  C    7.095492   6.361289   0.000000
     9  C    7.081596   6.102390   1.568554   0.000000
    10  C    6.030922   4.985780   2.518344   1.500700   0.000000
    11  C    4.752049   3.654364   3.319845   2.594967   1.346913
    12  N    6.493226   5.462559   3.527348   2.598336   1.432712
    13  C    5.695031   4.669184   4.545672   3.716248   2.280915
    14  N    4.463307   3.365582   4.443591   3.723454   2.247437
    15  C    5.933332   6.421834   8.270334   8.729546   7.701796
    16  C    5.932121   6.341428   8.972825   9.183587   7.980038
    17  C    4.883963   5.108095   8.277969   8.287705   6.974460
    18  C    3.869818   3.920139   7.066849   7.044950   5.731731
    19  N    5.219006   5.313584   9.085199   8.874539   7.459202
    20  C    4.557618   4.390321   8.524890   8.136667   6.671701
    21  N    3.610640   3.330067   7.239327   6.926417   5.496364
    22  Zn   3.032905   2.031944   6.125215   5.584688   4.179120
    23  H    5.413538   5.643595   7.671899   8.066998   7.978266
    24  H    4.506011   4.542705   5.965663   6.403095   6.299618
    25  H    4.169094   4.713683   7.346965   7.855585   7.552259
    26  H    4.400730   4.176526   7.325359   7.231127   6.876453
    27  H    4.046012   4.344568   8.478197   8.528544   8.022761
    28  H    3.247396   2.187952   5.812600   5.323624   4.537309
    29  H    2.110232   3.182687   8.100454   8.323156   7.534806
    30  H    1.079506   2.172293   7.641849   7.687479   6.558913
    31  H    6.295739   5.664010   1.079907   2.194140   2.774767
    32  H    8.042430   7.330734   1.108520   2.204754   3.474127
    33  H    7.270028   6.621062   1.092280   2.211069   2.785706
    34  H    7.191679   6.159054   2.188490   1.090352   2.140897
    35  H    8.055749   7.041630   2.201101   1.091986   2.140832
    36  H    4.244336   3.177413   3.506131   3.003470   2.181478
    37  H    7.470203   6.464864   3.784773   2.886369   2.172655
    38  H    6.144487   5.193057   5.512229   4.710117   3.327439
    39  H    6.061214   6.358944   7.415063   7.895509   6.927982
    40  H    5.196669   5.848620   8.071394   8.599231   7.611054
    41  H    6.911800   7.473412   9.050522   9.607764   8.650057
    42  H    6.153637   6.732761   9.900573  10.122191   8.902732
    43  H    6.890824   7.174477   9.374231   9.533656   8.328738
    44  H    3.707543   3.782000   6.230017   6.388691   5.197211
    45  H    6.086648   6.236702  10.060068   9.834362   8.411229
    46  H    5.040694   4.748767   9.150623   8.605290   7.113307
    47  O    4.291276   3.211018   7.499630   6.614290   5.243486
    48  H    4.280568   3.336546   8.253994   7.399377   6.081413
    49  H    5.220658   4.073412   7.636325   6.587204   5.245184
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.190751   0.000000
    13  C    2.227850   1.343969   0.000000
    14  N    1.389835   2.179373   1.364567   0.000000
    15  C    7.193761   7.315171   6.612164   6.472326   0.000000
    16  C    7.378901   7.434560   6.511236   6.416060   1.539640
    17  C    6.255713   6.441502   5.379706   5.185458   2.526017
    18  C    4.939131   5.346731   4.310549   3.936441   3.030556
    19  N    6.674349   6.831046   5.614392   5.445808   3.866663
    20  C    5.791735   6.106947   4.811949   4.516470   4.766512
    21  N    4.566296   5.093819   3.870578   3.381694   4.414394
    22  Zn   3.015732   4.147341   3.046902   2.010380   5.970486
    23  H    7.076654   9.189007   9.116260   7.848452  10.155680
    24  H    5.453180   7.507898   7.503173   6.291932   8.872952
    25  H    6.568614   8.604806   8.391432   7.135573   8.528944
    26  H    5.806374   7.993700   7.756103   6.431175   9.944717
    27  H    6.846580   9.014734   8.600579   7.240305   9.641297
    28  H    3.305147   5.414183   4.999778   3.678973   8.330349
    29  H    6.307291   8.232402   7.606219   6.329826   7.097440
    30  H    5.338834   6.836184   5.934274   4.842519   5.134431
    31  H    3.128518   3.943257   4.716977   4.311635   7.904280
    32  H    4.328283   4.467743   5.574406   5.507083   9.222327
    33  H    3.645400   3.396268   4.399105   4.509085   7.620185
    34  H    2.882044   3.385798   4.364044   4.150114   9.513247
    35  H    3.423292   2.727093   4.016578   4.348194   9.302395
    36  H    1.086455   3.256768   3.261295   2.175793   7.496988
    37  H    3.166833   1.014268   2.099304   3.159415   7.764658
    38  H    3.277042   2.166769   1.081367   2.188405   6.449563
    39  H    6.570072   6.494958   5.916516   5.911777   1.091055
    40  H    6.980927   7.422230   6.734325   6.377866   1.097888
    41  H    8.209627   8.245293   7.605009   7.525870   1.098908
    42  H    8.205258   8.414833   7.438736   7.237271   2.175988
    43  H    7.859034   7.614858   6.712652   6.831791   2.173046
    44  H    4.462517   4.977923   4.150042   3.705449   2.885323
    45  H    7.654138   7.712598   6.486308   6.395822   4.324314
    46  H    6.212208   6.522178   5.184021   4.903731   5.821091
    47  O    4.181591   5.123285   4.011310   3.249865   7.719891
    48  H    4.948784   6.066611   4.981326   4.132650   8.216496
    49  H    4.357117   5.009776   3.959668   3.445015   8.368027
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.499507   0.000000
    18  C    2.617370   1.363223   0.000000
    19  N    2.559108   1.412029   2.199622   0.000000
    20  C    3.694095   2.265238   2.221352   1.356152   0.000000
    21  N    3.755783   2.276663   1.413940   2.211426   1.361567
    22  Zn   5.632777   4.224801   3.037549   4.223963   3.114720
    23  H   10.724036   9.951662   8.820355  10.544754   9.885299
    24  H    9.486353   8.695763   7.488107   9.368281   8.713392
    25  H    9.132428   8.469858   7.427177   9.150051   8.640989
    26  H   10.193703   9.136721   7.940739   9.445367   8.538106
    27  H    9.864215   8.916936   7.876316   9.220639   8.451860
    28  H    8.365208   7.115160   5.838332   7.291126   6.228463
    29  H    7.325176   6.546845   5.682638   6.990818   6.500360
    30  H    5.041347   4.074228   3.260017   4.435596   3.980829
    31  H    8.647858   7.945092   6.692714   8.788281   8.225921
    32  H    9.996465   9.352351   8.152569  10.184993   9.633161
    33  H    8.379003   7.810188   6.694825   8.695501   8.271065
    34  H    9.937098   8.964056   7.669972   9.484358   8.645354
    35  H    9.724202   8.859519   7.683801   9.408791   8.692950
    36  H    7.748049   6.627601   5.269517   7.072244   6.166498
    37  H    7.902131   7.009807   6.023269   7.405621   6.769192
    38  H    6.151273   5.024096   4.163517   5.099498   4.357380
    39  H    2.193020   2.815431   2.994689   4.180188   4.907855
    40  H    2.196009   2.813965   3.018199   4.152813   4.886994
    41  H    2.172278   3.467126   4.115662   4.707006   5.731971
    42  H    1.100307   2.130494   3.316806   2.824368   4.048398
    43  H    1.101970   2.135397   3.295458   2.868310   4.075432
    44  H    3.039201   2.195747   1.080160   3.257948   3.249704
    45  H    2.841236   2.159778   3.179710   1.015534   2.112536
    46  H    4.669875   3.301702   3.273444   2.158651   1.079328
    47  O    7.102584   5.608616   4.691478   5.112772   3.768568
    48  H    7.548648   6.062365   5.221296   5.473274   4.140246
    49  H    7.719895   6.230132   5.349110   5.673651   4.333661
                   21         22         23         24         25
    21  N    0.000000
    22  Zn   2.040076   0.000000
    23  H    8.762501   7.503538   0.000000
    24  H    7.489796   6.199257   1.767963   0.000000
    25  H    7.539641   6.599308   1.773216   1.776627   0.000000
    26  H    7.503176   5.933140   2.502420   2.539221   3.104053
    27  H    7.540737   6.331633   2.513850   3.098568   2.559866
    28  H    5.159260   3.289888   4.898761   3.839978   4.675051
    29  H    5.644180   5.098669   4.109259   3.807987   2.726213
    30  H    3.189655   3.275302   6.271869   5.389472   4.863044
    31  H    6.891983   5.735781   6.639906   4.921942   6.277732
    32  H    8.344916   7.193586   8.007181   6.383005   7.851438
    33  H    7.024983   6.198394   8.338638   6.596487   7.812916
    34  H    7.429058   5.863857   7.626880   6.067301   7.645758
    35  H    7.557242   6.311338   9.132836   7.481090   8.944921
    36  H    4.899627   3.186556   6.019778   4.430292   5.612055
    37  H    5.847694   5.080271  10.086869   8.385320   9.518991
    38  H    3.671379   3.325693  10.006570   8.423614   9.191109
    39  H    4.375282   5.743408  10.089100   8.677146   8.544479
    40  H    4.376296   5.739703   9.225576   8.026189   7.558160
    41  H    5.482968   7.069381  10.935997   9.694273   9.270527
    42  H    4.307659   6.219513  10.986843   9.884472   9.344908
    43  H    4.306809   6.221580  11.711067  10.411347  10.148501
    44  H    2.190470   3.181958   8.198473   6.780984   6.793842
    45  H    3.188573   5.160413  11.447593  10.322342  10.029371
    46  H    2.184670   3.423641  10.330822   9.234781   9.192563
    47  O    3.357707   2.047575   8.428680   7.356077   7.803264
    48  H    3.880117   2.710578   8.332342   7.443646   7.758213
    49  H    4.018102   2.753328   9.101991   7.998134   8.583676
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.755083   0.000000
    28  H    2.906547   3.917451   0.000000
    29  H    3.828502   2.759123   4.217200   0.000000
    30  H    5.439128   4.913112   4.257461   2.563176   0.000000
    31  H    6.423245   7.504360   5.136292   7.137790   6.885656
    32  H    7.842882   9.069120   6.604622   8.891067   8.627881
    33  H    8.059040   9.073353   6.408990   8.378211   7.674380
    34  H    6.703179   8.142240   5.004331   8.290841   7.919346
    35  H    8.264546   9.593773   6.283666   9.377087   8.615650
    36  H    4.752525   5.851336   2.452066   5.557161   4.995526
    37  H    8.950695  10.003968   6.404392   9.208644   7.766885
    38  H    8.594206   9.330091   5.782158   8.156745   6.227826
    39  H    9.851908   9.735917   8.097110   7.347867   5.409049
    40  H    9.143932   8.740213   7.771609   6.152260   4.396934
    41  H   10.882870  10.511653   9.379254   7.915551   6.083969
    42  H   10.502695   9.997283   8.849545   7.364647   5.161111
    43  H   11.115823  10.867917   9.131470   8.377972   6.037647
    44  H    7.531699   7.538150   5.561089   5.379033   3.242531
    45  H   10.340328  10.040069   8.221915   7.772783   5.250459
    46  H    8.775031   8.715515   6.417118   6.972038   4.565048
    47  O    6.392345   6.877582   3.741306   6.177905   4.612426
    48  H    6.198887   6.547514   3.834317   5.989452   4.621297
    49  H    6.986868   7.624106   4.273125   7.093617   5.561715
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.775053   0.000000
    33  H    1.768196   1.780917   0.000000
    34  H    2.531213   2.518524   3.097997   0.000000
    35  H    3.091039   2.526752   2.566432   1.741811   0.000000
    36  H    3.017772   4.419865   4.030632   2.983558   3.989335
    37  H    4.420475   4.585380   3.506293   3.758011   2.625567
    38  H    5.723546   6.529669   5.242745   5.391755   4.880020
    39  H    7.141836   8.351125   6.696053   8.739594   8.404955
    40  H    7.573070   9.009625   7.522671   9.298289   9.279018
    41  H    8.703586   9.951015   8.337217  10.423711  10.146357
    42  H    9.505408  10.923963   9.349668  10.827526  10.710178
    43  H    9.164643  10.388439   8.700774  10.352575   9.966239
    44  H    5.806688   7.290423   5.836829   7.038367   7.077541
    45  H    9.785731  11.158005   9.638839  10.457135  10.330777
    46  H    8.879586  10.253766   8.968955   9.038859   9.127254
    47  O    7.209490   8.503516   7.712822   6.689297   7.213640
    48  H    7.884025   9.236685   8.523402   7.384960   8.047241
    49  H    7.468002   8.606904   7.865085   6.640369   7.065546
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.206325   0.000000
    38  H    4.270814   2.568900   0.000000
    39  H    6.966662   6.870412   5.786287   0.000000
    40  H    7.127995   7.978922   6.720604   1.778190   0.000000
    41  H    8.513734   8.627084   7.415058   1.764269   1.771729
    42  H    8.487320   8.927812   7.081722   3.093681   2.542158
    43  H    8.350397   7.959879   6.209717   2.536396   3.096742
    44  H    4.737008   5.667679   4.228660   2.629297   2.700202
    45  H    8.069929   8.232376   5.877237   4.752576   4.712265
    46  H    6.581183   7.176619   4.666766   5.971980   5.942160
    47  O    4.327791   5.968873   4.081588   7.566754   7.554756
    48  H    4.927271   6.931147   5.063387   8.171184   7.974355
    49  H    4.634842   5.763683   3.955251   8.139081   8.287398
                   41         42         43         44         45
    41  H    0.000000
    42  H    2.496520   0.000000
    43  H    2.492382   1.761578   0.000000
    44  H    3.970950   3.813422   3.762334   0.000000
    45  H    4.996627   2.846646   2.918426   4.211758   0.000000
    46  H    6.759840   4.924405   4.962368   4.265508   2.554409
    47  O    8.806168   7.570456   7.581789   5.096582   5.839274
    48  H    9.291675   7.894095   8.090702   5.671393   6.128853
    49  H    9.448192   8.244235   8.096084   5.756522   6.347621
                   46         47         48         49
    46  H    0.000000
    47  O    3.442875   0.000000
    48  H    3.689216   0.988507   0.000000
    49  H    3.904456   0.971005   1.594161   0.000000
 Stoichiometry    C15H26N6OZn(2+)
 Framework group  C1[X(C15H26N6OZn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.330119   -3.307174    1.774892
      2          6           0       -3.905825   -3.485289    0.284846
      3          6           0       -2.585601   -2.831001   -0.009163
      4          6           0       -2.194526   -1.694825   -0.665013
      5          7           0       -1.379363   -3.368915    0.511141
      6          6           0       -0.331527   -2.576002    0.174502
      7          7           0       -0.782893   -1.550830   -0.590732
      8          6           0       -3.130066    3.558147    2.385025
      9          6           0       -3.113156    3.900820    0.854453
     10          6           0       -1.946386    3.234689    0.185859
     11          6           0       -1.736469    1.950993   -0.163762
     12          7           0       -0.727745    3.895658   -0.175663
     13          6           0        0.127551    3.026284   -0.740384
     14          7           0       -0.465418    1.797807   -0.704692
     15          6           0        4.127498   -0.288146    3.350544
     16          6           0        4.889330   -0.450524    2.022487
     17          6           0        3.982222   -0.381830    0.830448
     18          6           0        2.642558   -0.159075    0.711877
     19          7           0        4.437268   -0.563557   -0.493838
     20          6           0        3.397456   -0.449692   -1.356958
     21          7           0        2.261147   -0.201840   -0.648977
     22         30           0        0.321650    0.026716   -1.238910
     23          1           0       -5.302308   -3.786591    1.944308
     24          1           0       -4.423835   -2.254889    2.033007
     25          1           0       -3.605987   -3.772998    2.460647
     26          1           0       -4.672907   -3.054116   -0.364250
     27          1           0       -3.857416   -4.555710    0.036382
     28          1           0       -2.805419   -0.995124   -1.213398
     29          1           0       -1.314474   -4.223209    1.054051
     30          1           0        0.698916   -2.761859    0.437134
     31          1           0       -3.226158    2.492811    2.533438
     32          1           0       -3.992209    4.058231    2.870248
     33          1           0       -2.217958    3.904395    2.876193
     34          1           0       -4.049101    3.576195    0.398939
     35          1           0       -3.068021    4.981942    0.707586
     36          1           0       -2.416942    1.115198   -0.026698
     37          1           0       -0.556071    4.887433   -0.050555
     38          1           0        1.114712    3.254217   -1.118422
     39          1           0        3.624923    0.678175    3.414123
     40          1           0        3.381513   -1.081685    3.488972
     41          1           0        4.832420   -0.346632    4.191533
     42          1           0        5.424596   -1.411810    2.012694
     43          1           0        5.660482    0.332428    1.940942
     44          1           0        1.935141    0.039643    1.503595
     45          1           0        5.400159   -0.751486   -0.756199
     46          1           0        3.479834   -0.549545   -2.428496
     47          8           0        0.176844   -0.079461   -3.278596
     48          1           0        0.060808   -0.935216   -3.759600
     49          1           0        0.072455    0.651913   -3.908712
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1983258      0.1546232      0.1183218
 Standard basis: LANL2DZ (5D, 7F)
 There are   270 symmetry adapted cartesian basis functions of A   symmetry.
 There are   268 symmetry adapted basis functions of A   symmetry.
   268 basis functions,   693 primitive gaussians,   270 cartesian basis functions
    88 alpha electrons       88 beta electrons
       nuclear repulsion energy      2021.5865047904 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12831 LenP2D=   49927.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   268 RedAO= T EigKep=  1.55D-03  NBF=   268
 NBsUse=   268 1.00D-06 EigRej= -1.00D+00 NBFU=   268
 Initial guess from the checkpoint file:  "crystal_high_re_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999841   -0.017548   -0.002844   -0.001092 Ang=  -2.04 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1056.08356305     A.U. after   11 cycles
            NFock= 11  Conv=0.82D-08     -V/T= 1.9602
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12831 LenP2D=   49927.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.001557506    0.002257793    0.002132699
      3        6           0.009711106   -0.015345450    0.012783807
      4        6           0.006358786    0.007776307   -0.013980749
      5        7          -0.005663880   -0.000896041    0.003650167
      6        6          -0.006347337    0.003323665   -0.011485275
      7        7          -0.001236378    0.001147138    0.010138697
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.008059897    0.000093345    0.009694976
     10        6           0.008767420    0.039591872   -0.005036026
     11        6          -0.005516386   -0.034466150    0.003409566
     12        7          -0.020260414    0.018492034    0.010361554
     13        6          -0.004908905   -0.023484625    0.009073046
     14        7           0.016203939   -0.003474641   -0.019786397
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.002762285    0.000640659   -0.000696798
     17        6           0.018070045   -0.004799104   -0.008749520
     18        6          -0.020097768    0.003541876    0.002075551
     19        7           0.006998535   -0.000045030    0.003498968
     20        6          -0.011432777    0.002797157    0.008116326
     21        7           0.005334012   -0.001872854   -0.007705461
     22       30           0.003185962   -0.001571188    0.002528984
     23        1           0.001275222    0.000319654   -0.000591176
     24        1           0.000146800    0.005522145    0.000898880
     25        1          -0.001836326    0.001072126   -0.000611892
     26        1          -0.000679896    0.000770392   -0.000876279
     27        1           0.000410017    0.001080751    0.000196803
     28        1          -0.000396394   -0.000992551   -0.000405632
     29        1          -0.000607247   -0.000039770    0.000763925
     30        1          -0.000992667   -0.000413964    0.000288263
     31        1          -0.000613379   -0.010387335    0.003472486
     32        1           0.005705948   -0.004553447   -0.004129681
     33        1           0.002225374    0.000797950    0.000803993
     34        1          -0.002452911   -0.003124497   -0.001329763
     35        1           0.000918502    0.003678321    0.000429049
     36        1           0.004352965    0.004004254   -0.002812659
     37        1          -0.001011626    0.001145759    0.000182346
     38        1          -0.001838515    0.000393131    0.002356858
     39        1          -0.001541507    0.003616939   -0.000208839
     40        1           0.000531977    0.000119436   -0.000178145
     41        1          -0.002485864   -0.000147534   -0.001446314
     42        1          -0.000015971    0.000456434    0.000892878
     43        1          -0.000987795   -0.000859123    0.000662387
     44        1          -0.000120250   -0.000481649   -0.001863478
     45        1          -0.000254276    0.000281008    0.000350963
     46        1          -0.000475231    0.000352196    0.000787795
     47        8          -0.003664152   -0.016570469   -0.007860061
     48        1           0.002817156    0.006942525    0.005280840
     49        1          -0.000609283    0.007745448   -0.002582625
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.039591872 RMS     0.007591685

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.037419088 RMS     0.004360847
 Search for a local minimum.
 Step number  38 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   18   19   20   21   22
                                                     23   24   25   26   27
                                                     28   29   30   31   32
                                                     33   35   34   36   38
                                                     37
 ITU=  0  0  0 -1  1  1  0  1  0  0  0  0  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quartic linear search produced a step of -0.99116.
 Iteration  1 RMS(Cart)=  0.08737796 RMS(Int)=  0.00096373
 Iteration  2 RMS(Cart)=  0.00340364 RMS(Int)=  0.00000214
 Iteration  3 RMS(Cart)=  0.00000350 RMS(Int)=  0.00000174
 Iteration  4 RMS(Cart)=  0.00000002 RMS(Int)=  0.00000174
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39528  -0.00063   0.00000   0.00000   0.00000  -6.39528
    Y1       -5.00426   0.00656   0.00000   0.00000   0.00000  -5.00426
    Z1        5.81252   0.00211   0.00000   0.00000   0.00000   5.81252
    X8       -3.86642   0.01012   0.00000   0.00000   0.00000  -3.86642
    Y8        7.95290  -0.01510   0.00000   0.00000   0.00000   7.95290
    Z8        5.10348   0.00466   0.00000   0.00000   0.00000   5.10348
   X15        9.87691  -0.00325   0.00000   0.00000   0.00000   9.87691
   Y15        0.52826   0.00298   0.00000   0.00000   0.00000   0.52826
   Z15        4.60239  -0.00428   0.00000   0.00000   0.00000   4.60239
    R1        2.94699  -0.00229  -0.01121   0.00000  -0.01121   2.93579
    R2        2.07327  -0.00142  -0.00396   0.00000  -0.00396   2.06931
    R3        2.05512   0.00559   0.01628   0.00000   0.01628   2.07141
    R4        2.08009  -0.00214  -0.00609   0.00000  -0.00609   2.07400
    R5        2.83933  -0.00084  -0.00033   0.00000  -0.00033   2.83900
    R6        2.06634   0.00123   0.00346   0.00000   0.00346   2.06979
    R7        2.07860  -0.00110  -0.00270   0.00000  -0.00270   2.07589
    R8        2.58691   0.01179   0.03066   0.00000   0.03066   2.61757
    R9        2.68253  -0.00803  -0.03024   0.00000  -0.03024   2.65229
   R10        2.68511  -0.00757  -0.02057   0.00000  -0.02057   2.66455
   R11        2.03836  -0.00017  -0.00050   0.00000  -0.00050   2.03786
   R12        2.56335   0.00462   0.01266   0.00000   0.01265   2.57600
   R13        1.91672   0.00038   0.00054   0.00000   0.00054   1.91726
   R14        2.56355  -0.00467  -0.01353   0.00000  -0.01353   2.55003
   R15        2.03997  -0.00089  -0.00229   0.00000  -0.00229   2.03768
   R16        3.83982   0.00147   0.01302   0.00000   0.01302   3.85284
   R17        2.96414  -0.00508  -0.02894   0.00000  -0.02894   2.93520
   R18        2.04073   0.01095   0.03101   0.00000   0.03101   2.07174
   R19        2.09480  -0.00837  -0.02503   0.00000  -0.02503   2.06977
   R20        2.06411   0.00248   0.00789   0.00000   0.00789   2.07200
   R21        2.83591   0.00075   0.00902   0.00000   0.00902   2.84493
   R22        2.06047   0.00351   0.01105   0.00000   0.01105   2.07152
   R23        2.06355   0.00348   0.01101   0.00000   0.01101   2.07457
   R24        2.54530   0.03742   0.07262   0.00000   0.07262   2.61791
   R25        2.70743  -0.01821  -0.05771   0.00000  -0.05771   2.64973
   R26        2.62641   0.00932   0.03639   0.00000   0.03639   2.66280
   R27        2.05310  -0.00645  -0.01705   0.00000  -0.01705   2.03605
   R28        2.53973   0.02101   0.03819   0.00000   0.03819   2.57793
   R29        1.91669   0.00092   0.00098   0.00000   0.00098   1.91767
   R30        2.57866  -0.00696  -0.02747   0.00000  -0.02747   2.55119
   R31        2.04349  -0.00276  -0.00574   0.00000  -0.00574   2.03775
   R32        3.79907   0.00414   0.05517   0.00000   0.05517   3.85424
   R33        2.90950   0.00248   0.00748   0.00000   0.00748   2.91697
   R34        2.06180   0.00390   0.01110   0.00000   0.01110   2.07289
   R35        2.07471  -0.00048  -0.00160   0.00000  -0.00160   2.07311
   R36        2.07664  -0.00285  -0.00849   0.00000  -0.00849   2.06815
   R37        2.83366   0.00330   0.01030   0.00000   0.01030   2.84396
   R38        2.07928  -0.00043  -0.00123   0.00000  -0.00123   2.07805
   R39        2.08242  -0.00144  -0.00435   0.00000  -0.00435   2.07807
   R40        2.57612   0.01764   0.04093   0.00000   0.04093   2.61705
   R41        2.66835  -0.00384  -0.01412   0.00000  -0.01412   2.65423
   R42        2.67196  -0.00291  -0.00487   0.00000  -0.00487   2.66709
   R43        2.04121  -0.00163  -0.00437   0.00000  -0.00437   2.03683
   R44        2.56276   0.00824   0.01600   0.00000   0.01600   2.57876
   R45        1.91908  -0.00044  -0.00111   0.00000  -0.00111   1.91797
   R46        2.57299  -0.00881  -0.02462   0.00000  -0.02462   2.54837
   R47        2.03964  -0.00076  -0.00177   0.00000  -0.00177   2.03786
   R48        3.85518  -0.00054  -0.00016   0.00000  -0.00016   3.85503
   R49        3.86936   0.00558   0.06962   0.00000   0.06962   3.93897
   R50        1.86801  -0.00882  -0.02058   0.00000  -0.02058   1.84743
   R51        1.83493   0.00724   0.01195   0.00000   0.01195   1.84689
    A1        1.91636  -0.00026  -0.00021   0.00000  -0.00021   1.91615
    A2        1.93985  -0.00004   0.00139   0.00000   0.00139   1.94124
    A3        1.94758   0.00079   0.00606   0.00000   0.00606   1.95364
    A4        1.88578   0.00020  -0.00043   0.00000  -0.00043   1.88536
    A5        1.87740  -0.00028  -0.00147   0.00000  -0.00147   1.87592
    A6        1.89474  -0.00043  -0.00568   0.00000  -0.00568   1.88906
    A7        1.95659  -0.00033   0.00650   0.00000   0.00650   1.96309
    A8        1.90846  -0.00010   0.00361   0.00000   0.00361   1.91207
    A9        1.91660   0.00057  -0.00251   0.00000  -0.00251   1.91409
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   A11        1.91867  -0.00003   0.00221   0.00000   0.00221   1.92088
   A12        1.85513   0.00013   0.00237   0.00000   0.00237   1.85750
   A13        2.35490  -0.00715  -0.04914   0.00000  -0.04914   2.30576
   A14        2.10588   0.00670   0.04307   0.00000   0.04306   2.14895
   A15        1.82075   0.00044   0.00610   0.00000   0.00610   1.82685
   A16        1.92078  -0.00031  -0.00669   0.00000  -0.00668   1.91409
   A17        2.23975  -0.00035  -0.00757   0.00000  -0.00757   2.23217
   A18        2.12174   0.00077   0.01497   0.00000   0.01497   2.13671
   A19        1.92190  -0.00382  -0.00924   0.00000  -0.00924   1.91266
   A20        2.17696   0.00122   0.00512   0.00000   0.00512   2.18208
   A21        2.18433   0.00260   0.00410   0.00000   0.00409   2.18842
   A22        1.90151   0.00500   0.00993   0.00000   0.00993   1.91144
   A23        2.18505  -0.00306  -0.01437   0.00000  -0.01437   2.17068
   A24        2.19561  -0.00181   0.00544   0.00000   0.00545   2.20106
   A25        1.85820  -0.00107   0.00148   0.00000   0.00148   1.85968
   A26        2.21686  -0.00247  -0.00396   0.00000  -0.00396   2.21290
   A27        2.19665   0.00360   0.00561   0.00000   0.00561   2.20225
   A28        1.92899   0.00083   0.01158   0.00000   0.01158   1.94057
   A29        1.91447   0.00059   0.00228   0.00000   0.00228   1.91675
   A30        1.93963   0.00009   0.00645   0.00000   0.00645   1.94608
   A31        1.89197  -0.00072  -0.00751   0.00000  -0.00751   1.88446
   A32        1.90204  -0.00046  -0.01183   0.00000  -0.01183   1.89022
   A33        1.88559  -0.00040  -0.00182   0.00000  -0.00182   1.88376
   A34        1.92425   0.00374   0.04327   0.00000   0.04327   1.96752
   A35        1.91066  -0.00077  -0.00319   0.00000  -0.00319   1.90747
   A36        1.92621  -0.00174  -0.01415   0.00000  -0.01415   1.91206
   A37        1.92741  -0.00257  -0.02411   0.00000  -0.02411   1.90330
   A38        1.92560  -0.00025  -0.01089   0.00000  -0.01089   1.91471
   A39        1.84840   0.00142   0.00697   0.00000   0.00697   1.85537
   A40        2.29143   0.00154   0.00605   0.00000   0.00604   2.29748
   A41        2.17603  -0.00143  -0.01724   0.00000  -0.01724   2.15879
   A42        1.81484  -0.00012   0.01115   0.00000   0.01115   1.82599
   A43        1.92688  -0.00001  -0.01186   0.00000  -0.01185   1.91502
   A44        2.21783   0.00116   0.01582   0.00000   0.01582   2.23364
   A45        2.13780  -0.00118  -0.00339   0.00000  -0.00339   2.13440
   A46        1.92720  -0.00497  -0.01278   0.00000  -0.01278   1.91442
   A47        2.16996   0.00144   0.01060   0.00000   0.01060   2.18056
   A48        2.18540   0.00360   0.00279   0.00000   0.00279   2.18819
   A49        1.87007   0.01554   0.03911   0.00000   0.03912   1.90918
   A50        2.20372  -0.00869  -0.03662   0.00000  -0.03662   2.16709
   A51        2.20880  -0.00682  -0.00193   0.00000  -0.00193   2.20687
   A52        1.88427  -0.01030  -0.02411   0.00000  -0.02410   1.86016
   A53        2.16345   0.00062   0.00511   0.00000   0.00511   2.16856
   A54        2.23450   0.00959   0.01744   0.00000   0.01744   2.25194
   A55        1.95153  -0.00072  -0.00518   0.00000  -0.00518   1.94635
   A56        1.94845  -0.00015  -0.00180   0.00000  -0.00180   1.94665
   A57        1.91463   0.00059   0.00166   0.00000   0.00166   1.91629
   A58        1.89634   0.00045   0.00246   0.00000   0.00246   1.89880
   A59        1.87342   0.00011   0.00255   0.00000   0.00255   1.87597
   A60        1.87644  -0.00026   0.00069   0.00000   0.00069   1.87712
   A61        1.96227  -0.00024   0.00661   0.00000   0.00661   1.96887
   A62        1.91827  -0.00043  -0.00840   0.00000  -0.00840   1.90988
   A63        1.91258  -0.00025  -0.00264   0.00000  -0.00264   1.90994
   A64        1.90417   0.00072   0.00340   0.00000   0.00340   1.90757
   A65        1.90917   0.00013  -0.00126   0.00000  -0.00126   1.90791
   A66        1.85422   0.00010   0.00206   0.00000   0.00206   1.85628
   A67        2.30650  -0.00139  -0.00554   0.00000  -0.00554   2.30096
   A68        2.14684   0.00455   0.00917   0.00000   0.00917   2.15601
   A69        1.82983  -0.00315  -0.00363   0.00000  -0.00363   1.82621
   A70        1.92182  -0.00028  -0.00744   0.00000  -0.00744   1.91438
   A71        2.22674   0.00118   0.00825   0.00000   0.00825   2.23499
   A72        2.13453  -0.00091  -0.00081   0.00000  -0.00081   2.13372
   A73        1.91665  -0.00187  -0.00362   0.00000  -0.00362   1.91303
   A74        2.17933   0.00072   0.00441   0.00000   0.00441   2.18375
   A75        2.18720   0.00114  -0.00079   0.00000  -0.00079   2.18640
   A76        1.90100   0.00490   0.00972   0.00000   0.00972   1.91072
   A77        2.17192  -0.00182  -0.00512   0.00000  -0.00512   2.16679
   A78        2.21025  -0.00308  -0.00458   0.00000  -0.00458   2.20567
   A79        1.85546   0.00040   0.00498   0.00000   0.00498   1.86044
   A80        2.13102  -0.00492  -0.01616   0.00000  -0.01616   2.11486
   A81        2.29621   0.00453   0.01122   0.00000   0.01123   2.30744
   A82        1.96750  -0.00359  -0.00325   0.00000  -0.00325   1.96425
   A83        1.91513   0.00242   0.01389   0.00000   0.01389   1.92901
   A84        1.81220   0.00001   0.00811   0.00000   0.00812   1.82031
   A85        1.97584  -0.00221  -0.02343   0.00000  -0.02343   1.95241
   A86        1.85741   0.00337   0.00370   0.00000   0.00370   1.86110
   A87        1.92782   0.00027   0.00329   0.00000   0.00329   1.93111
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   A89        2.23315  -0.00311  -0.05795   0.00000  -0.05795   2.17520
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   D11        1.22836   0.00074   0.00350   0.00000   0.00350   1.23186
   D12        0.27671   0.00040   0.00235   0.00000   0.00235   0.27905
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   D21        0.05730   0.00069   0.00786   0.00000   0.00786   0.06516
   D22        0.00278   0.00035   0.00065   0.00000   0.00064   0.00343
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   D24       -0.05245   0.00414   0.06194   0.00000   0.06194   0.00949
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   D26        3.13161   0.00151   0.03968   0.00000   0.03968  -3.11190
   D27        0.14577   0.00076   0.01634   0.00000   0.01634   0.16212
   D28       -0.03602   0.00216   0.03846   0.00000   0.03846   0.00244
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   D30        3.10397   0.00231   0.03281   0.00000   0.03281   3.13678
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   D33        3.04116  -0.00357  -0.03814   0.00000  -0.03814   3.00302
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   D35       -0.14689  -0.00068   0.00704   0.00000   0.00704  -0.13986
   D36        0.78991   0.00238   0.02532   0.00000   0.02532   0.81523
   D37        3.00935  -0.00139   0.00274   0.00000   0.00274   3.01209
   D38       -1.21301   0.00006   0.01781   0.00000   0.01780  -1.19520
   D39       -2.16708   0.00202  -0.00183   0.00000  -0.00183  -2.16891
   D40        0.05236  -0.00174  -0.02441   0.00000  -0.02441   0.02795
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   D120       3.13265  -0.00026  -0.01599   0.00000  -0.01599   3.11666
   D121       1.94012   0.00170   0.00524   0.00000   0.00524   1.94536
   D122      -2.12831  -0.00284  -0.00602   0.00000  -0.00602  -2.13433
   D123      -0.04747   0.00017  -0.01452   0.00000  -0.01452  -0.06198
   D124      -0.52262  -0.00186  -0.01502   0.00000  -0.01502  -0.53763
   D125       2.44301  -0.00174   0.00340   0.00000   0.00341   2.44641
   D126      -2.60252   0.00070  -0.01689   0.00000  -0.01689  -2.61941
   D127       0.36310   0.00082   0.00153   0.00000   0.00153   0.36463
   D128       1.52942   0.00109   0.00742   0.00000   0.00742   1.53684
   D129      -1.78814   0.00121   0.02584   0.00000   0.02584  -1.76230
         Item               Value     Threshold  Converged?
 Maximum Force            0.037794     0.000450     NO 
 RMS     Force            0.004242     0.000300     NO 
 Maximum Displacement     0.397083     0.001800     NO 
 RMS     Displacement     0.088508     0.001200     NO 
 Predicted change in Energy=-5.750047D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384237   -2.648138    3.075852
      2          6           0       -3.283184   -3.058910    1.581002
      3          6           0       -2.027456   -2.552747    0.929888
      4          6           0       -1.796547   -1.523246    0.032409
      5          7           0       -0.752316   -3.059078    1.225777
      6          6           0        0.189999   -2.355711    0.536193
      7          7           0       -0.411754   -1.400552   -0.203056
      8          6           0       -2.046020    4.208494    2.700645
      9          6           0       -2.332133    4.333966    1.179148
     10          6           0       -1.364383    3.544802    0.338238
     11          6           0       -1.246976    2.184840    0.101830
     12          7           0       -0.292286    4.119196   -0.359456
     13          6           0        0.429021    3.141442   -0.979698
     14          7           0       -0.128771    1.939811   -0.719825
     15          6           0        5.226633    0.279546    2.435482
     16          6           0        5.694636   -0.036709    0.998942
     17          6           0        4.556499   -0.107255    0.016821
     18          6           0        3.195520    0.102809    0.163465
     19          7           0        4.721269   -0.432214   -1.339658
     20          6           0        3.508437   -0.416464   -1.964944
     21          7           0        2.548186   -0.091916   -1.075482
     22         30           0        0.522752    0.080437   -1.247188
     23          1           0       -4.321544   -3.022479    3.500611
     24          1           0       -3.371889   -1.557979    3.189541
     25          1           0       -2.562418   -3.064936    3.672029
     26          1           0       -4.143332   -2.660403    1.032374
     27          1           0       -3.338483   -4.152540    1.493514
     28          1           0       -2.524123   -0.895428   -0.456880
     29          1           0       -0.564780   -3.834669    1.852388
     30          1           0        1.249894   -2.547934    0.585102
     31          1           0       -2.122897    3.166818    3.033678
     32          1           0       -2.775506    4.798631    3.265639
     33          1           0       -1.044940    4.577700    2.953123
     34          1           0       -3.351244    3.987031    0.972496
     35          1           0       -2.300990    5.391295    0.885410
     36          1           0       -1.872860    1.390727    0.474000
     37          1           0       -0.089759    5.112814   -0.398163
     38          1           0        1.310627    3.323500   -1.573348
     39          1           0        4.722957    1.252499    2.489514
     40          1           0        4.546383   -0.492210    2.816470
     41          1           0        6.090314    0.318661    3.106505
     42          1           0        6.238960   -0.992182    0.993594
     43          1           0        6.411419    0.729892    0.670595
     44          1           0        2.659186    0.386242    1.054398
     45          1           0        5.607774   -0.645483   -1.785463
     46          1           0        3.364104   -0.632707   -3.011527
     47          8           0       -0.076073   -0.224234   -3.220352
     48          1           0       -0.286196   -1.102008   -3.595983
     49          1           0       -0.303612    0.489367   -3.848184
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553551   0.000000
     3  C    2.540691   1.502333   0.000000
     4  C    3.612296   2.639412   1.385157   0.000000
     5  N    3.243248   2.555676   1.403532   2.207561   0.000000
     6  C    4.394377   3.694472   2.260736   2.212049   1.363162
     7  N    4.598190   3.765385   2.285083   1.410017   2.215457
     8  C    6.996071   7.456497   6.989299   6.327287   7.527716
     9  C    7.311237   7.464624   6.897954   5.992395   7.560099
    10  C    7.065893   6.988224   6.161965   5.095626   6.691306
    11  C    6.063857   5.816444   4.872326   3.749233   5.385780
    12  N    8.195017   8.014740   7.013418   5.852649   7.365609
    13  C    8.031665   7.666943   6.488804   5.266576   6.686263
    14  N    6.786346   6.342819   5.148751   3.916644   5.400284
    15  C    9.117482   9.181090   7.931614   7.638709   6.953965
    16  C    9.672592   9.490719   8.121940   7.698168   7.123858
    17  C    8.880824   8.521711   7.082555   6.508953   6.193411
    18  C    7.703435   7.347074   5.909218   5.251853   5.168312
    19  N    9.492432   8.916337   7.429185   6.749433   6.591054
    20  C    8.826037   8.104466   6.602262   5.775572   5.942905
    21  N    7.678638   7.061505   5.568995   4.706680   4.999316
    22  Zn   6.434156   5.686767   4.263436   3.096501   4.194986
    23  H    1.095033   2.182754   3.477370   4.544418   4.232682
    24  H    1.096141   2.201832   2.811244   3.528511   3.601643
    25  H    1.097512   2.211772   2.840398   4.026189   3.043132
    26  H    2.179949   1.095288   2.121091   2.792930   3.419845
    27  H    2.183830   1.098516   2.143782   3.380174   2.820567
    28  H    4.036332   3.067539   2.217320   1.078390   3.263742
    29  H    3.294549   2.839925   2.152615   3.189396   1.014570
    30  H    5.262038   4.669230   3.295440   3.261328   2.163464
    31  H    5.950334   6.497402   6.094954   5.577708   6.626370
    32  H    7.474017   8.052123   7.749713   7.167863   8.366476
    33  H    7.596059   8.075288   7.476770   6.805661   7.835160
    34  H    6.960651   7.072496   6.672550   5.802068   7.514401
    35  H    8.402615   8.535486   7.948874   6.985195   8.597851
    36  H    5.036499   4.797264   3.972747   2.948230   4.649898
    37  H    9.118922   8.994006   8.017432   6.865552   8.357989
    38  H    8.906024   8.472791   7.206890   5.976950   7.268296
    39  H    9.015839   9.138487   7.904455   7.499737   7.082749
    40  H    8.222532   8.331654   7.142854   7.003341   6.098797
    41  H    9.928240  10.079564   8.881488   8.662867   7.859252
    42  H    9.984183   9.761539   8.412672   8.110196   7.294101
    43  H   10.637256  10.448407   9.058563   8.535492   8.123030
    44  H    7.058094   6.888988   5.533333   4.954207   4.851592
    45  H   10.416298   9.808510   8.325114   7.674575   7.439338
    46  H    9.309041   8.435889   6.949117   6.057303   6.386464
    47  O    7.514082   6.432258   5.143380   3.902296   5.316174
    48  H    7.516765   6.293852   5.061634   3.952699   5.224630
    49  H    8.202223   7.137519   5.920816   4.619358   6.207888
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349416   0.000000
     8  C    7.264532   6.524087   0.000000
     9  C    7.178184   6.203470   1.553241   0.000000
    10  C    6.105026   5.065277   2.546779   1.505473   0.000000
    11  C    4.782277   3.693994   3.389319   2.637597   1.385340
    12  N    6.554327   5.523256   3.528140   2.564059   1.402175
    13  C    5.707341   4.683992   4.561727   3.702256   2.261847
    14  N    4.486725   3.391926   4.530163   3.767344   2.285219
    15  C    5.993292   6.447947   8.270334   8.669005   7.648649
    16  C    5.991071   6.371253   8.990845   9.141350   7.943141
    17  C    4.938787   5.138531   8.331978   8.278206   6.964027
    18  C    3.900820   3.925158   7.125143   7.034859   5.715818
    19  N    5.267927   5.345790   9.146388   8.877575   7.461042
    20  C    4.585672   4.409147   8.602903   8.158686   6.688845
    21  N    3.644627   3.351851   7.338896   6.963426   5.525624
    22  Zn   3.037431   2.038835   6.262973   5.668332   4.251667
    23  H    5.439336   5.624433   7.622659   7.966444   7.866040
    24  H    4.512614   4.505207   5.937100   6.311719   6.180484
    25  H    4.232290   4.734111   7.356157   7.810970   7.499206
    26  H    4.372276   4.127734   7.373167   7.226561   6.834395
    27  H    4.073726   4.360908   8.546024   8.551746   8.029994
    28  H    3.238067   2.186705   6.020678   5.482701   4.657558
    29  H    2.118816   3.189544   8.222292   8.384712   7.575527
    30  H    1.078294   2.167661   7.809475   7.781026   6.634517
    31  H    6.487314   5.853659   1.096317   2.201204   2.825529
    32  H    8.211498   7.486590   1.095276   2.183103   3.483250
    33  H    7.445725   6.789837   1.096457   2.205280   2.829584
    34  H    7.277440   6.248886   2.176960   1.096201   2.132010
    35  H    8.145126   7.133243   2.181538   1.097814   2.141534
    36  H    4.277271   3.222495   3.595518   3.061180   2.217435
    37  H    7.531942   6.524239   3.774567   2.850044   2.150724
    38  H    6.161120   5.211619   5.506116   4.676214   3.295272
    39  H    6.114110   6.376039   7.389285   7.809404   6.851157
    40  H    5.258363   5.875861   8.097518   8.560769   7.574711
    41  H    6.969396   7.495717   9.027483   9.527591   8.581596
    42  H    6.217584   6.769840   9.929851  10.092865   8.878319
    43  H    6.945867   7.201233   9.367499   9.470886   8.276308
    44  H    3.726087   3.768886   6.281616   6.365010   5.165122
    45  H    6.137365   6.269678  10.112706   9.829850   8.407114
    46  H    5.062607   4.768040   9.237725   8.641569   7.143605
    47  O    4.327310   3.255838   7.654278   6.724774   5.341248
    48  H    4.344354   3.408350   8.422941   7.519146   6.183318
    49  H    5.249846   4.107366   7.730140   6.646045   5.290279
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.205889   0.000000
    13  C    2.212183   1.364180   0.000000
    14  N    1.409092   2.215021   1.350030   0.000000
    15  C    7.140287   7.281007   6.547593   6.433723   0.000000
    16  C    7.343437   7.413502   6.460832   6.385362   1.543596
    17  C    6.240292   6.443228   5.346321   5.165741   2.539412
    18  C    4.906569   5.345053   4.265398   3.899447   3.052657
    19  N    6.674340   6.841919   5.596783   5.434481   3.874748
    20  C    5.801060   6.131500   4.807515   4.509061   4.774974
    21  N    4.579622   5.129760   3.867122   3.379424   4.431583
    22  Zn   3.062728   4.214727   3.074099   2.039575   5.977307
    23  H    6.936919   9.063032   8.979696   7.746983  10.159014
    24  H    5.296972   7.369508   7.342617   6.167292   8.824947
    25  H    6.483584   8.545064   8.313026   7.089324   8.566442
    26  H    5.721117   7.920272   7.656125   6.352077   9.920094
    27  H    6.817153   9.007465   8.573974   7.233109   9.689783
    28  H    3.381022   5.489721   5.028987   3.720945   8.355868
    29  H    6.305897   8.260174   7.594371   6.336482   7.127919
    30  H    5.372808   6.908048   5.957468   4.872721   5.218525
    31  H    3.213604   3.971337   4.756061   4.423897   7.918950
    32  H    4.379268   4.446271   5.571189   5.573327   9.227433
    33  H    3.727796   3.427811   4.438747   4.613932   7.620677
    34  H    2.904116   3.338979   4.337797   4.176049   9.458634
    35  H    3.465010   2.683806   3.999178   4.382699   9.230266
    36  H    1.077431   3.261503   3.236803   2.183703   7.448821
    37  H    3.187816   1.014787   2.119817   3.189504   7.723604
    38  H    3.262530   2.162406   1.078330   2.171396   6.377419
    39  H    6.496953   6.441059   5.834503   5.857603   1.096927
    40  H    6.935335   7.400289   6.675850   6.346429   1.097041
    41  H    8.145337   8.197226   7.530961   7.479701   1.094416
    42  H    8.180951   8.403220   7.398386   7.216674   2.172818
    43  H    7.816098   7.582087   6.657937   6.794943   2.172868
    44  H    4.404593   4.964384   4.086845   3.651595   2.917287
    45  H    7.652464   7.716629   6.466029   6.381793   4.337893
    46  H    6.236475   6.556161   5.194924   4.906111   5.828475
    47  O    4.267499   5.205464   4.074730   3.307341   7.769230
    48  H    5.039871   6.142973   5.036204   4.189241   8.287252
    49  H    4.400816   5.034582   3.974729   3.452679   8.373297
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.504956   0.000000
    18  C    2.638762   1.384881   0.000000
    19  N    2.563770   1.404558   2.207609   0.000000
    20  C    3.702472   2.263059   2.213072   1.364621   0.000000
    21  N    3.769141   2.286193   1.411364   2.215373   1.348538
    22  Zn   5.639787   4.231319   3.022273   4.230710   3.110691
    23  H   10.746955   9.972711   8.798308  10.578759   9.898091
    24  H    9.450654   8.661991   7.419314   9.342387   8.672408
    25  H    9.192089   8.531553   7.449731   9.224984   8.697422
    26  H   10.181871   9.123430   7.889810   9.443120   8.518729
    27  H    9.938908   8.993091   7.910134   9.318116   8.532262
    28  H    8.390757   7.140084   5.839145   7.313656   6.236621
    29  H    7.371103   6.594727   5.700531   7.050402   6.545781
    30  H    5.121840   4.148914   3.315069   4.497935   4.018322
    31  H    8.690026   8.027160   6.775827   8.883789   8.338948
    32  H   10.013078   9.401108   8.205326  10.235826   9.697636
    33  H    8.398421   7.870629   6.766708   8.762213   8.358367
    34  H    9.900460   8.955941   7.655183   9.489006   8.664556
    35  H    9.664685   8.832534   7.661651   9.390224   8.695057
    36  H    7.718816   6.617372   5.238668   7.077782   6.178409
    37  H    7.869480   7.000646   6.017361   7.401334   6.780467
    38  H    6.093210   4.983412   4.116089   5.078629   4.355576
    39  H    2.197276   2.826809   3.010873   4.183399   4.909450
    40  H    2.197584   2.826009   3.036003   4.160239   4.893362
    41  H    2.173631   3.475649   4.133752   4.712373   5.738126
    42  H    1.099658   2.137255   3.339259   2.839193   4.066959
    43  H    1.099667   2.137514   3.315482   2.871971   4.085034
    44  H    3.065276   2.218085   1.077845   3.263979   3.237590
    45  H    2.851501   2.154785   3.190177   1.014947   2.119406
    46  H    4.676585   3.296786   3.263430   2.162692   1.078392
    47  O    7.151131   5.652760   4.718103   5.157010   3.802856
    48  H    7.616991   6.123201   5.263781   5.533022   4.186825
    49  H    7.729836   6.238181   5.337292   5.691348   4.347280
                   21         22         23         24         25
    21  N    0.000000
    22  Zn   2.039993   0.000000
    23  H    8.759111   7.459014   0.000000
    24  H    7.442248   6.126762   1.772955   0.000000
    25  H    7.582611   6.603814   1.767968   1.777346   0.000000
    26  H    7.471051   5.872049   2.501010   2.542407   3.103339
    27  H    7.598768   6.351274   2.504373   3.099899   2.555599
    28  H    5.172680   3.295504   4.839091   3.801850   4.664346
    29  H    5.680774   5.110593   4.182053   3.853720   2.809651
    30  H    3.236531   3.285477   6.306053   5.396665   4.932558
    31  H    7.023074   5.903476   6.584791   4.889579   6.279764
    32  H    8.432347   7.314743   7.975914   6.384978   7.876944
    33  H    7.137614   6.350248   8.294492   6.566365   7.824926
    34  H    7.458907   5.932648   7.514391   5.971838   7.592099
    35  H    7.577942   6.381748   9.039553   7.399206   8.907381
    36  H    4.913733   3.227740   5.884965   4.279733   5.527732
    37  H    5.874243   5.140120   9.964509   8.254906   9.463409
    38  H    3.666672   3.353294   9.886246   8.272841   9.128339
    39  H    4.387058   5.742682  10.054887   8.597404   8.550748
    40  H    4.393213   5.747247   9.247186   7.998380   7.608282
    41  H    5.495840   7.071714  10.941907   9.646863   9.307971
    42  H    4.325895   6.232708  11.042259   9.874753   9.430514
    43  H    4.318416   6.227044  11.716902  10.358213  10.195052
    44  H    2.185714   3.155181   8.144564   6.686756   6.784377
    45  H    3.189292   5.164702  11.497132  10.306196  10.118795
    46  H    2.169434   3.419758  10.353170   9.202335   9.257933
    47  O    3.391859   2.084416   8.427665   7.329939   7.858525
    48  H    3.925167   2.751256   8.386530   7.468115   7.865003
    49  H    4.019766   2.759580   9.081939   7.945787   8.619100
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.756959   0.000000
    28  H    2.820435   3.882782   0.000000
    29  H    3.854524   2.814828   4.220294   0.000000
    30  H    5.412910   4.945015   4.249671   2.560223   0.000000
    31  H    6.484126   7.577781   5.370924   7.269388   7.073163
    32  H    7.905416   9.142255   6.807543   9.023217   8.795518
    33  H    8.104286   9.143735   6.615983   8.497654   7.851653
    34  H    6.694727   8.156239   5.154187   8.349705   8.001644
    35  H    8.261093   9.619302   6.432295   9.437578   8.702317
    36  H    4.677443   5.823681   2.552877   5.560197   5.027622
    37  H    8.882612   9.998971   6.482942   9.238402   7.838912
    38  H    8.505443   9.322609   5.809575   8.154275   6.255904
    39  H    9.800263   9.756704   8.112644   7.365146   5.489284
    40  H    9.132098   8.793141   7.801888   6.182676   4.480161
    41  H   10.858377  10.559147   9.401076   7.944384   6.164779
    42  H   10.515534  10.097781   8.882840   7.423486   5.241947
    43  H   11.091788  10.935078   9.151872   8.420167   6.114965
    44  H    7.453643   7.534281   5.549173   5.370925   3.288728
    45  H   10.348149  10.153159   8.243503   7.842531   5.313193
    46  H    8.765060   8.809613   6.423897   7.024696   4.590612
    47  O    6.368924   6.949491   3.752363   6.245539   4.651801
    48  H    6.223165   6.672719   3.860694   6.101622   4.683135
    49  H    6.963070   7.700095   4.283605   7.159750   5.593980
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.772714   0.000000
    33  H    1.777376   1.772381   0.000000
    34  H    2.535756   2.499735   3.096903   0.000000
    35  H    3.097591   2.498381   2.552457   1.755726   0.000000
    36  H    3.125536   4.496869   4.121687   3.029012   4.044391
    37  H    4.438252   4.553613   3.525597   3.712596   2.571896
    38  H    5.747898   6.502945   5.254584   5.353002   4.833740
    39  H    7.129267   8.330928   6.673870   8.658622   8.308948
    40  H    7.610187   9.044601   7.548878   9.264791   9.232071
    41  H    8.693338   9.934697   8.311124  10.351519  10.053798
    42  H    9.559282  10.952457   9.376489  10.805786  10.662609
    43  H    9.184624  10.377306   8.695565  10.296100   9.883364
    44  H    5.875157   7.341297   5.907117   7.006972   7.048578
    45  H    9.875274  11.199615   9.695073  10.456123  10.301689
    46  H    9.004891  10.324585   9.064494   9.072503   9.141553
    47  O    7.402811   8.636213   7.880930   6.785386   7.303540
    48  H    8.096219   9.385950   8.702044   7.494253   8.142804
    49  H    7.605168   8.676779   7.970058   6.690341   7.101080
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.218299   0.000000
    38  H    4.249922   2.558083   0.000000
    39  H    6.898276   6.811971   5.695602   0.000000
    40  H    7.087968   7.952608   6.655844   1.783840   0.000000
    41  H    8.455267   8.570875   7.333176   1.767030   1.767867
    42  H    8.470529   8.902846   7.035820   3.094291   2.537256
    43  H    8.312920   7.913126   6.146556   2.536236   3.094620
    44  H    4.678172   5.657483   4.165470   2.658780   2.727286
    45  H    8.075345   8.218544   5.853485   4.760322   4.725233
    46  H    6.608250   7.195127   4.683662   5.971761   5.948367
    47  O    4.414156   6.037302   4.149936   7.603552   7.608030
    48  H    5.029512   6.992043   5.121135   8.226093   8.052654
    49  H    4.685751   5.772751   3.976551   8.124974   8.300817
                   41         42         43         44         45
    41  H    0.000000
    42  H    2.490943   0.000000
    43  H    2.491160   1.760571   0.000000
    44  H    3.998543   3.836474   3.787434   0.000000
    45  H    5.009368   2.870845   2.927409   4.221781   0.000000
    46  H    6.765178   4.943178   4.969992   4.250519   2.556844
    47  O    8.851450   7.630644   7.624787   5.111537   5.877285
    48  H    9.359569   7.978342   8.149699   5.702299   6.182660
    49  H    9.448763   8.273032   8.097460   5.729234   6.362955
                   46         47         48         49
    46  H    0.000000
    47  O    3.470630   0.000000
    48  H    3.726463   0.977619   0.000000
    49  H    3.925709   0.977330   1.611330   0.000000
 Stoichiometry    C15H26N6OZn(2+)
 Framework group  C1[X(C15H26N6OZn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.380896   -3.137433    1.849841
      2          6           0       -3.936789   -3.430691    0.390290
      3          6           0       -2.578238   -2.869617    0.079584
      4          6           0       -2.174062   -1.772598   -0.663282
      5          7           0       -1.391559   -3.391247    0.617729
      6          6           0       -0.334003   -2.632082    0.213435
      7          7           0       -0.774879   -1.625417   -0.569622
      8          6           0       -3.144858    3.733978    2.298093
      9          6           0       -3.083763    3.975561    0.764971
     10          6           0       -1.934282    3.258540    0.108447
     11          6           0       -1.736552    1.921553   -0.195754
     12          7           0       -0.745626    3.890369   -0.283959
     13          6           0        0.118298    2.967055   -0.795932
     14          7           0       -0.456911    1.746254   -0.759074
     15          6           0        4.086001   -0.127826    3.393343
     16          6           0        4.872320   -0.329613    2.080455
     17          6           0        3.986385   -0.329310    0.863897
     18          6           0        2.623022   -0.137742    0.714106
     19          7           0        4.459501   -0.547426   -0.440469
     20          6           0        3.418552   -0.489085   -1.320931
     21          7           0        2.275742   -0.239003   -0.650112
     22         30           0        0.337665   -0.063548   -1.262196
     23          1           0       -5.381240   -3.548027    2.022531
     24          1           0       -4.418627   -2.059310    2.044136
     25          1           0       -3.705380   -3.595228    2.583760
     26          1           0       -4.659941   -2.994999   -0.307478
     27          1           0       -3.946718   -4.514509    0.211469
     28          1           0       -2.786521   -1.112249   -1.256375
     29          1           0       -1.332781   -4.212141    1.211051
     30          1           0        0.691658   -2.822449    0.486380
     31          1           0       -3.271639    2.669279    2.526683
     32          1           0       -3.995720    4.275083    2.725726
     33          1           0       -2.234765    4.087297    2.797205
     34          1           0       -4.022233    3.640809    0.307945
     35          1           0       -3.010725    5.052603    0.565366
     36          1           0       -2.412403    1.098015   -0.034922
     37          1           0       -0.561656    4.884957   -0.201841
     38          1           0        1.106673    3.198762   -1.159556
     39          1           0        3.561656    0.835601    3.404260
     40          1           0        3.354712   -0.930016    3.552107
     41          1           0        4.775338   -0.136679    4.243333
     42          1           0        5.424911   -1.279189    2.127317
     43          1           0        5.627457    0.463535    1.980699
     44          1           0        1.893716    0.073260    1.479182
     45          1           0        5.428121   -0.721283   -0.688794
     46          1           0        3.518396   -0.624295   -2.386143
     47          8           0        0.205383   -0.217319   -3.336719
     48          1           0        0.104737   -1.064353   -3.814361
     49          1           0        0.109287    0.541675   -3.944887
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1959611      0.1534817      0.1178324
 Standard basis: LANL2DZ (5D, 7F)
 There are   270 symmetry adapted cartesian basis functions of A   symmetry.
 There are   268 symmetry adapted basis functions of A   symmetry.
   268 basis functions,   693 primitive gaussians,   270 cartesian basis functions
    88 alpha electrons       88 beta electrons
       nuclear repulsion energy      2014.4782412527 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12812 LenP2D=   49822.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   268 RedAO= T EigKep=  1.62D-03  NBF=   268
 NBsUse=   268 1.00D-06 EigRej= -1.00D+00 NBFU=   268
 Lowest energy guess from the checkpoint file:  "crystal_high_re_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000159   -0.000024   -0.000007 Ang=  -0.02 deg.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999844    0.017389    0.002821    0.001084 Ang=   2.02 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1056.09085082     A.U. after    4 cycles
            NFock=  4  Conv=0.75D-08     -V/T= 1.9603
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12812 LenP2D=   49822.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000018781   -0.000007424   -0.000036834
      3        6           0.000082581   -0.000098382    0.000111543
      4        6           0.000051416    0.000097514   -0.000024317
      5        7          -0.000066913   -0.000096500   -0.000055589
      6        6          -0.000061488    0.000224649    0.000177998
      7        7          -0.000048056   -0.000153688   -0.000192075
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000123115    0.000029144    0.000070645
     10        6          -0.000014309    0.000151864    0.000081376
     11        6          -0.000157830   -0.000196402   -0.000170653
     12        7           0.000057689    0.000166865    0.000208748
     13        6          -0.000176372   -0.000119234    0.000062376
     14        7           0.000115396   -0.000106242   -0.000091701
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000032429   -0.000014851   -0.000000789
     17        6           0.000105605   -0.000042733   -0.000038858
     18        6          -0.000121890    0.000078445   -0.000001125
     19        7           0.000034031   -0.000056092    0.000024130
     20        6          -0.000045731    0.000159359    0.000037816
     21        7           0.000001995   -0.000195726   -0.000067955
     22       30           0.000151422   -0.000005077   -0.000099331
     23        1           0.000015490    0.000000325   -0.000007605
     24        1          -0.000004164    0.000038501   -0.000000312
     25        1          -0.000010778   -0.000001994   -0.000007499
     26        1          -0.000014416   -0.000004563    0.000000387
     27        1           0.000005649    0.000008346    0.000014892
     28        1           0.000017454    0.000050750    0.000049446
     29        1          -0.000006204   -0.000006789    0.000001572
     30        1          -0.000010770   -0.000012059   -0.000018103
     31        1          -0.000005018   -0.000068692    0.000037253
     32        1           0.000043799   -0.000031619   -0.000031670
     33        1           0.000022098    0.000017158    0.000027859
     34        1          -0.000025187   -0.000064866    0.000006729
     35        1          -0.000034876    0.000038160   -0.000049631
     36        1           0.000043511    0.000035390    0.000012439
     37        1           0.000004686    0.000006922    0.000012829
     38        1          -0.000065184   -0.000007704   -0.000056327
     39        1          -0.000005616    0.000024076    0.000005474
     40        1           0.000002841    0.000001932   -0.000006352
     41        1          -0.000014779    0.000004741   -0.000008955
     42        1           0.000013570    0.000017143   -0.000020008
     43        1          -0.000022479    0.000016268    0.000018169
     44        1           0.000003173    0.000001581   -0.000012734
     45        1          -0.000002046   -0.000010896    0.000006901
     46        1          -0.000008366   -0.000014806    0.000011293
     47        8           0.000222813    0.000190283    0.000082838
     48        1          -0.000072155   -0.000011750    0.000146974
     49        1          -0.000093690   -0.000080217   -0.000125758
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000224649 RMS     0.000076109

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000269530 RMS     0.000046993
 Search for a local minimum.
 Step number  39 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points   18   19   20   21   22
                                                     23   24   25   26   27
                                                     28   29   30   31   32
                                                     33   35   34   36   38
                                                     37   39
 ITU=  0  0  0  0 -1  1  1  0  1  0  0  0  0  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00049   0.00000   0.00057   0.00185   0.00223
     Eigenvalues ---    0.00228   0.00237   0.00243   0.00556   0.00824
     Eigenvalues ---    0.01015   0.01415   0.01445   0.01487   0.01611
     Eigenvalues ---    0.01837   0.01853   0.01857   0.01933   0.01976
     Eigenvalues ---    0.02017   0.02048   0.02207   0.02253   0.02396
     Eigenvalues ---    0.02909   0.03335   0.03792   0.03937   0.04045
     Eigenvalues ---    0.04152   0.04357   0.04460   0.04822   0.05133
     Eigenvalues ---    0.05252   0.05307   0.05330   0.05345   0.05361
     Eigenvalues ---    0.05403   0.05547   0.05559   0.05579   0.05890
     Eigenvalues ---    0.07029   0.08566   0.09325   0.09404   0.09429
     Eigenvalues ---    0.09666   0.10913   0.11427   0.11497   0.12129
     Eigenvalues ---    0.12828   0.12881   0.12897   0.15135   0.15796
     Eigenvalues ---    0.15970   0.15983   0.15991   0.15994   0.15998
     Eigenvalues ---    0.15999   0.15999   0.16000   0.16002   0.16006
     Eigenvalues ---    0.16012   0.16015   0.16017   0.16024   0.16060
     Eigenvalues ---    0.16101   0.16372   0.16603   0.19639   0.21038
     Eigenvalues ---    0.21710   0.22627   0.22754   0.22876   0.23190
     Eigenvalues ---    0.23497   0.24012   0.24635   0.24807   0.25081
     Eigenvalues ---    0.26494   0.27311   0.27420   0.28027   0.31845
     Eigenvalues ---    0.31920   0.32176   0.33711   0.33717   0.33733
     Eigenvalues ---    0.33756   0.33824   0.33898   0.33963   0.34021
     Eigenvalues ---    0.34071   0.34092   0.34154   0.34172   0.34234
     Eigenvalues ---    0.34279   0.34406   0.35741   0.36131   0.36198
     Eigenvalues ---    0.36335   0.36350   0.36412   0.37926   0.39252
     Eigenvalues ---    0.40188   0.42577   0.42760   0.42905   0.44586
     Eigenvalues ---    0.45417   0.45466   0.45533   0.45577   0.46223
     Eigenvalues ---    0.47872   0.49145   0.49782   0.49958   0.53246
     Eigenvalues ---    0.54383   0.54760   0.553051000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-5.14102564D-04 EMin=-4.87462268D-04
 I=     1 Eig=   -4.87D-04 Dot1=  6.85D-05
 I=     1 Stepn=  6.00D-01 RXN=   6.00D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  6.85D-05.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad=  2.65D-06.
 Quartic linear search produced a step of  0.00680.
 Iteration  1 RMS(Cart)=  0.10801783 RMS(Int)=  0.00300066
 Iteration  2 RMS(Cart)=  0.00529904 RMS(Int)=  0.00015741
 New curvilinear step failed, DQL= 9.73D-05 SP=-6.65D-02.
 ITry= 1 IFail=1 DXMaxC= 4.88D-01 DCOld= 1.00D+10 DXMaxT= 9.02D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05413896 RMS(Int)=  0.00075372
 Iteration  2 RMS(Cart)=  0.00131816 RMS(Int)=  0.00003923
 New curvilinear step failed, DQL= 5.94D-06 SP=-1.56D-01.
 ITry= 2 IFail=1 DXMaxC= 2.43D-01 DCOld= 1.00D+10 DXMaxT= 9.02D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02708400 RMS(Int)=  0.00018864
 Iteration  2 RMS(Cart)=  0.00032870 RMS(Int)=  0.00000979
 New curvilinear step failed, DQL= 4.06D-07 SP=-1.59D-01.
 ITry= 3 IFail=1 DXMaxC= 1.21D-01 DCOld= 1.00D+10 DXMaxT= 9.02D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01354244 RMS(Int)=  0.00004717
 Iteration  2 RMS(Cart)=  0.00008206 RMS(Int)=  0.00000245
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000245
 ITry= 4 IFail=0 DXMaxC= 6.06D-02 DCOld= 1.00D+10 DXMaxT= 9.02D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39528  -0.00001   0.00000   0.00000   0.00000  -6.39528
    Y1       -5.00426   0.00004   0.00000   0.00000   0.00000  -5.00426
    Z1        5.81252  -0.00001   0.00000   0.00000   0.00000   5.81252
    X8       -3.86642   0.00005   0.00000   0.00000   0.00000  -3.86642
    Y8        7.95290  -0.00012   0.00000   0.00000   0.00000   7.95290
    Z8        5.10348   0.00012   0.00000   0.00000   0.00000   5.10348
   X15        9.87691   0.00000   0.00000   0.00000   0.00000   9.87691
   Y15        0.52826   0.00003   0.00000   0.00000   0.00000   0.52826
   Z15        4.60239  -0.00003   0.00000   0.00000   0.00000   4.60239
    R1        2.93579  -0.00001   0.00000   0.00122   0.00015   2.93594
    R2        2.06931  -0.00002   0.00000  -0.00021  -0.00002   2.06929
    R3        2.07141   0.00004   0.00000   0.00154   0.00019   2.07159
    R4        2.07400  -0.00001   0.00000  -0.00121  -0.00015   2.07385
    R5        2.83900   0.00001   0.00000  -0.00124  -0.00016   2.83884
    R6        2.06979   0.00001   0.00000   0.00012   0.00002   2.06981
    R7        2.07589  -0.00001   0.00000  -0.00053  -0.00007   2.07583
    R8        2.61757   0.00011   0.00000   0.00149   0.00018   2.61775
    R9        2.65229  -0.00008   0.00000  -0.00048  -0.00006   2.65223
   R10        2.66455  -0.00004   0.00000  -0.00234  -0.00029   2.66425
   R11        2.03786   0.00000   0.00000   0.00002   0.00000   2.03786
   R12        2.57600   0.00004   0.00000  -0.00096  -0.00012   2.57588
   R13        1.91726   0.00001   0.00000   0.00022   0.00003   1.91729
   R14        2.55003  -0.00003   0.00000   0.00105   0.00013   2.55016
   R15        2.03768  -0.00001   0.00000  -0.00017  -0.00002   2.03766
   R16        3.85284   0.00004   0.00000  -0.00400  -0.00050   3.85233
   R17        2.93520  -0.00008   0.00000  -0.00240  -0.00030   2.93490
   R18        2.07174   0.00008   0.00000   0.00348   0.00043   2.07217
   R19        2.06977  -0.00006   0.00000  -0.00304  -0.00038   2.06939
   R20        2.07200   0.00003   0.00000   0.00178   0.00022   2.07223
   R21        2.84493  -0.00006   0.00000  -0.00172  -0.00021   2.84472
   R22        2.07152   0.00004   0.00000   0.00099   0.00012   2.07164
   R23        2.07457   0.00005   0.00000   0.00176   0.00022   2.07479
   R24        2.61791   0.00024   0.00000   0.00567   0.00070   2.61862
   R25        2.64973  -0.00008   0.00000   0.00082   0.00011   2.64984
   R26        2.66280   0.00008   0.00000   0.00295   0.00037   2.66316
   R27        2.03605  -0.00005   0.00000  -0.00112  -0.00014   2.03591
   R28        2.57793   0.00009   0.00000   0.00100   0.00012   2.57805
   R29        1.91767   0.00001   0.00000  -0.00007  -0.00001   1.91766
   R30        2.55119  -0.00006   0.00000  -0.00001   0.00000   2.55119
   R31        2.03775  -0.00002   0.00000  -0.00030  -0.00004   2.03771
   R32        3.85424   0.00001   0.00000  -0.00121  -0.00015   3.85408
   R33        2.91697   0.00002   0.00000  -0.00086  -0.00011   2.91687
   R34        2.07289   0.00002   0.00000   0.00143   0.00018   2.07307
   R35        2.07311  -0.00001   0.00000  -0.00014  -0.00002   2.07309
   R36        2.06815  -0.00002   0.00000  -0.00078  -0.00010   2.06805
   R37        2.84396   0.00002   0.00000   0.00161   0.00020   2.84416
   R38        2.07805  -0.00001   0.00000   0.00004   0.00001   2.07806
   R39        2.07807  -0.00001   0.00000  -0.00021  -0.00003   2.07804
   R40        2.61705   0.00010   0.00000   0.00401   0.00050   2.61754
   R41        2.65423  -0.00002   0.00000   0.00006   0.00001   2.65424
   R42        2.66709  -0.00002   0.00000   0.00159   0.00020   2.66729
   R43        2.03683  -0.00001   0.00000  -0.00026  -0.00003   2.03680
   R44        2.57876   0.00005   0.00000   0.00023   0.00003   2.57879
   R45        1.91797   0.00000   0.00000  -0.00006  -0.00001   1.91796
   R46        2.54837  -0.00006   0.00000  -0.00163  -0.00020   2.54817
   R47        2.03786  -0.00001   0.00000  -0.00006  -0.00001   2.03786
   R48        3.85503  -0.00002   0.00000   0.00388   0.00048   3.85551
   R49        3.93897  -0.00013   0.00000  -0.03549  -0.00444   3.93453
   R50        1.84743  -0.00003   0.00000  -0.00065  -0.00008   1.84735
   R51        1.84689   0.00004   0.00000   0.00303   0.00038   1.84726
    A1        1.91615   0.00000   0.00000  -0.00052  -0.00007   1.91608
    A2        1.94124   0.00000   0.00000  -0.00184  -0.00023   1.94101
    A3        1.95364   0.00000   0.00000  -0.00147  -0.00018   1.95346
    A4        1.88536   0.00000   0.00000   0.00012   0.00001   1.88537
    A5        1.87592   0.00000   0.00000   0.00291   0.00036   1.87628
    A6        1.88906   0.00001   0.00000   0.00103   0.00013   1.88919
    A7        1.96309  -0.00001   0.00000  -0.00533  -0.00068   1.96241
    A8        1.91207   0.00000   0.00000  -0.00028  -0.00003   1.91204
    A9        1.91409   0.00000   0.00000   0.00075   0.00010   1.91419
   A10        1.89308   0.00002   0.00000   0.00640   0.00080   1.89388
   A11        1.92088   0.00000   0.00000  -0.00172  -0.00021   1.92067
   A12        1.85750   0.00000   0.00000   0.00056   0.00007   1.85757
   A13        2.30576  -0.00001   0.00000   0.00239   0.00030   2.30606
   A14        2.14895   0.00001   0.00000  -0.00335  -0.00042   2.14852
   A15        1.82685   0.00000   0.00000   0.00060   0.00008   1.82693
   A16        1.91409   0.00001   0.00000  -0.00039  -0.00005   1.91404
   A17        2.23217   0.00001   0.00000   0.00127   0.00016   2.23233
   A18        2.13671  -0.00002   0.00000  -0.00047  -0.00006   2.13665
   A19        1.91266  -0.00003   0.00000  -0.00082  -0.00010   1.91256
   A20        2.18208   0.00001   0.00000  -0.00070  -0.00009   2.18199
   A21        2.18842   0.00002   0.00000   0.00152   0.00019   2.18861
   A22        1.91144   0.00006   0.00000   0.00065   0.00008   1.91152
   A23        2.17068  -0.00003   0.00000   0.00107   0.00013   2.17082
   A24        2.20106  -0.00003   0.00000  -0.00175  -0.00022   2.20084
   A25        1.85968  -0.00004   0.00000   0.00011   0.00001   1.85969
   A26        2.21290  -0.00002   0.00000   0.01949   0.00243   2.21533
   A27        2.20225   0.00005   0.00000  -0.02387  -0.00299   2.19926
   A28        1.94057   0.00002   0.00000   0.00014   0.00002   1.94059
   A29        1.91675  -0.00001   0.00000   0.00006   0.00001   1.91676
   A30        1.94608   0.00003   0.00000   0.00216   0.00027   1.94635
   A31        1.88446  -0.00001   0.00000   0.00048   0.00006   1.88452
   A32        1.89022  -0.00001   0.00000  -0.00061  -0.00008   1.89014
   A33        1.88376  -0.00001   0.00000  -0.00236  -0.00030   1.88347
   A34        1.96752   0.00004   0.00000   0.00511   0.00064   1.96816
   A35        1.90747   0.00001   0.00000  -0.00140  -0.00018   1.90729
   A36        1.91206  -0.00001   0.00000   0.00047   0.00006   1.91212
   A37        1.90330  -0.00004   0.00000  -0.00604  -0.00075   1.90255
   A38        1.91471  -0.00001   0.00000   0.00137   0.00017   1.91488
   A39        1.85537   0.00001   0.00000   0.00015   0.00002   1.85539
   A40        2.29748   0.00010   0.00000   0.00544   0.00068   2.29815
   A41        2.15879  -0.00011   0.00000  -0.00311  -0.00038   2.15841
   A42        1.82599   0.00001   0.00000  -0.00207  -0.00026   1.82573
   A43        1.91502   0.00000   0.00000   0.00201   0.00025   1.91527
   A44        2.23364   0.00000   0.00000  -0.00525  -0.00066   2.23298
   A45        2.13440   0.00001   0.00000   0.00265   0.00033   2.13473
   A46        1.91442  -0.00007   0.00000  -0.00028  -0.00003   1.91439
   A47        2.18056   0.00003   0.00000  -0.00049  -0.00006   2.18050
   A48        2.18819   0.00004   0.00000   0.00070   0.00009   2.18828
   A49        1.90918   0.00016   0.00000   0.00393   0.00049   1.90967
   A50        2.16709  -0.00007   0.00000   0.00227   0.00029   2.16738
   A51        2.20687  -0.00009   0.00000  -0.00614  -0.00077   2.20610
   A52        1.86016  -0.00009   0.00000  -0.00357  -0.00044   1.85972
   A53        2.16856   0.00002   0.00000   0.01210   0.00151   2.17007
   A54        2.25194   0.00007   0.00000  -0.00898  -0.00112   2.25082
   A55        1.94635   0.00000   0.00000  -0.00034  -0.00004   1.94630
   A56        1.94665  -0.00001   0.00000   0.00118   0.00015   1.94680
   A57        1.91629   0.00000   0.00000   0.00110   0.00014   1.91643
   A58        1.89880   0.00000   0.00000  -0.00092  -0.00011   1.89868
   A59        1.87597  -0.00001   0.00000  -0.00033  -0.00004   1.87593
   A60        1.87712   0.00000   0.00000  -0.00078  -0.00010   1.87702
   A61        1.96887  -0.00002   0.00000   0.00169   0.00021   1.96908
   A62        1.90988   0.00001   0.00000  -0.00042  -0.00005   1.90982
   A63        1.90994   0.00000   0.00000   0.00071   0.00009   1.91003
   A64        1.90757   0.00001   0.00000  -0.00123  -0.00015   1.90741
   A65        1.90791   0.00001   0.00000  -0.00049  -0.00006   1.90785
   A66        1.85628   0.00000   0.00000  -0.00038  -0.00005   1.85623
   A67        2.30096  -0.00002   0.00000   0.00353   0.00044   2.30140
   A68        2.15601   0.00004   0.00000  -0.00238  -0.00030   2.15572
   A69        1.82621  -0.00002   0.00000  -0.00115  -0.00014   1.82607
   A70        1.91438   0.00000   0.00000   0.00027   0.00004   1.91441
   A71        2.23499   0.00000   0.00000   0.00060   0.00007   2.23506
   A72        2.13372  -0.00001   0.00000  -0.00104  -0.00013   2.13359
   A73        1.91303  -0.00002   0.00000  -0.00014  -0.00002   1.91301
   A74        2.18375   0.00000   0.00000  -0.00043  -0.00005   2.18369
   A75        2.18640   0.00001   0.00000   0.00057   0.00007   2.18648
   A76        1.91072   0.00003   0.00000   0.00231   0.00029   1.91101
   A77        2.16679  -0.00001   0.00000  -0.00006  -0.00001   2.16679
   A78        2.20567  -0.00002   0.00000  -0.00225  -0.00028   2.20539
   A79        1.86044   0.00000   0.00000  -0.00129  -0.00016   1.86027
   A80        2.11486  -0.00006   0.00000  -0.00487  -0.00061   2.11425
   A81        2.30744   0.00006   0.00000   0.00521   0.00065   2.30809
   A82        1.96425  -0.00012   0.00000  -0.00132  -0.00017   1.96408
   A83        1.92901   0.00004   0.00000  -0.00261  -0.00034   1.92868
   A84        1.82031  -0.00002   0.00000   0.01906   0.00239   1.82270
   A85        1.95241   0.00007   0.00000  -0.01129  -0.00140   1.95101
   A86        1.86110   0.00005   0.00000  -0.01331  -0.00167   1.85944
   A87        1.93111  -0.00002   0.00000   0.01172   0.00146   1.93257
   A88        2.16122  -0.00025   0.00000   0.00374   0.00046   2.16168
   A89        2.17520   0.00027   0.00000  -0.00153  -0.00019   2.17501
   A90        1.93769  -0.00003   0.00000  -0.00542  -0.00068   1.93700
    D1        3.12313   0.00001   0.00000   0.01676   0.00210   3.12523
    D2        1.01634   0.00000   0.00000   0.01235   0.00155   1.01788
    D3       -1.01636   0.00000   0.00000   0.01140   0.00142  -1.01494
    D4        1.03742   0.00001   0.00000   0.01811   0.00227   1.03968
    D5       -1.06938   0.00000   0.00000   0.01370   0.00172  -1.06766
    D6       -3.10208   0.00000   0.00000   0.01276   0.00160  -3.10048
    D7       -1.07824   0.00000   0.00000   0.01911   0.00239  -1.07585
    D8        3.09815  -0.00001   0.00000   0.01471   0.00184   3.09999
    D9        1.06545   0.00000   0.00000   0.01376   0.00172   1.06717
   D10       -1.83862   0.00000   0.00000   0.10426   0.01303  -1.82559
   D11        1.23186   0.00000   0.00000   0.09635   0.01204   1.24391
   D12        0.27905   0.00000   0.00000   0.10488   0.01311   0.29216
   D13       -2.93365   0.00000   0.00000   0.09698   0.01212  -2.92153
   D14        2.30469   0.00001   0.00000   0.10825   0.01353   2.31823
   D15       -0.90801   0.00001   0.00000   0.10035   0.01254  -0.89546
   D16        3.07220   0.00003   0.00000   0.00359   0.00045   3.07264
   D17       -0.09100   0.00002   0.00000   0.02569   0.00321  -0.08779
   D18       -0.00785   0.00003   0.00000   0.01057   0.00132  -0.00653
   D19        3.11214   0.00002   0.00000   0.03268   0.00409   3.11622
   D20       -3.08365   0.00002   0.00000   0.00363   0.00046  -3.08320
   D21        0.06516  -0.00001   0.00000   0.00490   0.00061   0.06578
   D22        0.00343   0.00002   0.00000  -0.00232  -0.00029   0.00314
   D23       -3.13094   0.00000   0.00000  -0.00105  -0.00013  -3.13107
   D24        0.00949  -0.00007   0.00000  -0.01508  -0.00189   0.00761
   D25       -2.99967  -0.00003   0.00000   0.02084   0.00262  -2.99706
   D26       -3.11190  -0.00006   0.00000  -0.03577  -0.00448  -3.11637
   D27        0.16212  -0.00002   0.00000   0.00015   0.00003   0.16214
   D28        0.00244  -0.00007   0.00000  -0.00715  -0.00090   0.00154
   D29       -3.13790   0.00000   0.00000   0.01243   0.00155  -3.13634
   D30        3.13678  -0.00004   0.00000  -0.00844  -0.00106   3.13572
   D31       -0.00356   0.00002   0.00000   0.01114   0.00140  -0.00216
   D32       -0.00719   0.00008   0.00000   0.01341   0.00168  -0.00552
   D33        3.00302   0.00004   0.00000  -0.01798  -0.00224   3.00078
   D34        3.13311   0.00002   0.00000  -0.00659  -0.00082   3.13229
   D35       -0.13986  -0.00003   0.00000  -0.03798  -0.00474  -0.14460
   D36        0.81523  -0.00004   0.00000   0.01056   0.00131   0.81654
   D37        3.01209  -0.00001   0.00000  -0.00744  -0.00093   3.01116
   D38       -1.19520  -0.00003   0.00000   0.01591   0.00199  -1.19322
   D39       -2.16891   0.00001   0.00000   0.05059   0.00632  -2.16259
   D40        0.02795   0.00004   0.00000   0.03259   0.00408   0.03203
   D41        2.10384   0.00002   0.00000   0.05594   0.00699   2.11084
   D42       -1.05662   0.00000   0.00000   0.00984   0.00123  -1.05539
   D43        1.06288  -0.00001   0.00000   0.00457   0.00057   1.06345
   D44        3.08922  -0.00001   0.00000   0.00423   0.00053   3.08975
   D45       -3.14118   0.00001   0.00000   0.00911   0.00114  -3.14004
   D46       -1.02169  -0.00001   0.00000   0.00384   0.00048  -1.02121
   D47        1.00466   0.00000   0.00000   0.00350   0.00044   1.00509
   D48        1.05481   0.00002   0.00000   0.01064   0.00133   1.05614
   D49       -3.10889   0.00000   0.00000   0.00537   0.00067  -3.10822
   D50       -1.08254   0.00001   0.00000   0.00503   0.00063  -1.08192
   D51        1.29989   0.00005   0.00000   0.16515   0.02064   1.32053
   D52       -1.78793   0.00005   0.00000   0.15751   0.01969  -1.76824
   D53       -0.82197   0.00004   0.00000   0.16779   0.02098  -0.80099
   D54        2.37340   0.00004   0.00000   0.16015   0.02002   2.39342
   D55       -2.84744   0.00006   0.00000   0.17027   0.02129  -2.82615
   D56        0.34793   0.00006   0.00000   0.16263   0.02033   0.36826
   D57       -3.09477   0.00002   0.00000   0.00482   0.00060  -3.09417
   D58        0.03051  -0.00003   0.00000  -0.03600  -0.00450   0.02601
   D59        0.00059   0.00002   0.00000   0.01132   0.00141   0.00201
   D60        3.12587  -0.00003   0.00000  -0.02950  -0.00369   3.12218
   D61        3.09844   0.00003   0.00000   0.00705   0.00089   3.09932
   D62       -0.04781   0.00000   0.00000  -0.00779  -0.00097  -0.04878
   D63       -0.00163   0.00002   0.00000   0.00093   0.00012  -0.00151
   D64        3.13531  -0.00001   0.00000  -0.01391  -0.00174   3.13357
   D65        0.00064  -0.00005   0.00000  -0.01951  -0.00244  -0.00180
   D66        3.07193  -0.00006   0.00000  -0.02626  -0.00328   3.06865
   D67       -3.12574  -0.00001   0.00000   0.01864   0.00233  -3.12341
   D68       -0.05445  -0.00001   0.00000   0.01189   0.00149  -0.05296
   D69        0.00211  -0.00006   0.00000  -0.01333  -0.00167   0.00044
   D70       -3.13051  -0.00004   0.00000  -0.02066  -0.00259  -3.13310
   D71       -3.13480  -0.00002   0.00000   0.00159   0.00020  -3.13460
   D72        0.01576   0.00000   0.00000  -0.00574  -0.00072   0.01504
   D73       -0.00167   0.00007   0.00000   0.01983   0.00248   0.00081
   D74       -3.06844   0.00007   0.00000   0.02585   0.00323  -3.06521
   D75        3.13070   0.00004   0.00000   0.02743   0.00343   3.13413
   D76        0.06392   0.00005   0.00000   0.03345   0.00418   0.06810
   D77       -0.17476   0.00004   0.00000  -0.10612  -0.01327  -0.18804
   D78       -2.35891   0.00003   0.00000  -0.09268  -0.01159  -2.37049
   D79        1.81088  -0.00001   0.00000  -0.09178  -0.01148   1.79940
   D80        2.88005   0.00003   0.00000  -0.11392  -0.01424   2.86581
   D81        0.69591   0.00002   0.00000  -0.10048  -0.01256   0.68335
   D82       -1.41749  -0.00003   0.00000  -0.09958  -0.01245  -1.42994
   D83       -1.06471   0.00000   0.00000  -0.00041  -0.00005  -1.06477
   D84        3.09092   0.00000   0.00000   0.00031   0.00004   3.09096
   D85        1.06332  -0.00001   0.00000   0.00061   0.00007   1.06340
   D86        1.06216   0.00000   0.00000  -0.00100  -0.00013   1.06203
   D87       -1.06539   0.00000   0.00000  -0.00027  -0.00003  -1.06543
   D88       -3.09299   0.00000   0.00000   0.00002   0.00000  -3.09299
   D89        3.14113   0.00000   0.00000  -0.00051  -0.00006   3.14107
   D90        1.01358   0.00000   0.00000   0.00022   0.00003   1.01361
   D91       -1.01402   0.00000   0.00000   0.00052   0.00007  -1.01395
   D92        0.04418   0.00002   0.00000  -0.01737  -0.00217   0.04201
   D93       -3.09645   0.00002   0.00000  -0.00980  -0.00122  -3.09767
   D94        2.17303   0.00002   0.00000  -0.01764  -0.00220   2.17083
   D95       -0.96760   0.00002   0.00000  -0.01007  -0.00126  -0.96885
   D96       -2.08500   0.00003   0.00000  -0.01907  -0.00238  -2.08738
   D97        1.05756   0.00003   0.00000  -0.01150  -0.00144   1.05612
   D98       -3.13943   0.00000   0.00000  -0.00076  -0.00009  -3.13952
   D99        0.01708   0.00000   0.00000   0.01148   0.00144   0.01851
   D100       0.00133   0.00000   0.00000  -0.00728  -0.00091   0.00043
   D101      -3.12535   0.00000   0.00000   0.00496   0.00062  -3.12473
   D102       3.13911   0.00001   0.00000  -0.00297  -0.00037   3.13874
   D103      -0.00300   0.00001   0.00000  -0.00258  -0.00032  -0.00332
   D104      -0.00174   0.00001   0.00000   0.00286   0.00036  -0.00138
   D105       3.13934   0.00000   0.00000   0.00324   0.00041   3.13974
   D106      -0.00047  -0.00002   0.00000   0.00914   0.00114   0.00067
   D107       3.11249   0.00000   0.00000  -0.02048  -0.00256   3.10993
   D108       3.12724  -0.00002   0.00000  -0.00224  -0.00028   3.12696
   D109      -0.04299   0.00001   0.00000  -0.03186  -0.00398  -0.04697
   D110       0.00153  -0.00003   0.00000   0.00282   0.00035   0.00188
   D111      -3.14117   0.00000   0.00000  -0.00125  -0.00015  -3.14132
   D112      -3.13955  -0.00002   0.00000   0.00243   0.00030  -3.13925
   D113       0.00094   0.00001   0.00000  -0.00164  -0.00020   0.00074
   D114      -0.00065   0.00003   0.00000  -0.00721  -0.00090  -0.00155
   D115      -3.10916   0.00000   0.00000   0.02727   0.00341  -3.10575
   D116      -3.14111   0.00000   0.00000  -0.00302  -0.00038  -3.14149
   D117       0.03356  -0.00002   0.00000   0.03145   0.00393   0.03749
   D118      -1.15918   0.00002   0.00000  -0.03577  -0.00446  -1.16365
   D119       1.04431  -0.00006   0.00000  -0.04808  -0.00601   1.03831
   D120       3.11666   0.00003   0.00000  -0.06438  -0.00804   3.10862
   D121       1.94536   0.00004   0.00000  -0.07429  -0.00928   1.93608
   D122      -2.13433  -0.00003   0.00000  -0.08661  -0.01083  -2.14516
   D123      -0.06198   0.00006   0.00000  -0.10291  -0.01286  -0.07485
   D124      -0.53763   0.00000   0.00000   0.05063   0.00633  -0.53130
   D125       2.44641  -0.00008   0.00000   0.02252   0.00281   2.44922
   D126      -2.61941   0.00013   0.00000   0.04901   0.00613  -2.61328
   D127       0.36463   0.00005   0.00000   0.02089   0.00262   0.36725
   D128       1.53684   0.00003   0.00000   0.06427   0.00803   1.54487
   D129      -1.76230  -0.00005   0.00000   0.03616   0.00452  -1.75779
         Item               Value     Threshold  Converged?
 Maximum Force            0.000270     0.000450     YES
 RMS     Force            0.000046     0.000300     YES
 Maximum Displacement     0.060553     0.001800     NO 
 RMS     Displacement     0.013556     0.001200     NO 
 Predicted change in Energy=-9.921173D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384237   -2.648138    3.075852
      2          6           0       -3.276409   -3.076645    1.586379
      3          6           0       -2.023116   -2.568012    0.932696
      4          6           0       -1.795911   -1.539033    0.033526
      5          7           0       -0.746333   -3.070196    1.228417
      6          6           0        0.193281   -2.365264    0.536876
      7          7           0       -0.411926   -1.413766   -0.204398
      8          6           0       -2.046020    4.208494    2.700645
      9          6           0       -2.332404    4.323475    1.178531
     10          6           0       -1.362114    3.533143    0.341860
     11          6           0       -1.251970    2.173903    0.095823
     12          7           0       -0.279126    4.105014   -0.341044
     13          6           0        0.440958    3.126714   -0.961991
     14          7           0       -0.126446    1.926771   -0.715477
     15          6           0        5.226633    0.279546    2.435482
     16          6           0        5.693711   -0.048173    1.001274
     17          6           0        4.555708   -0.120463    0.018962
     18          6           0        3.194918    0.094036    0.163410
     19          7           0        4.720400   -0.453766   -1.335505
     20          6           0        3.508008   -0.438025   -1.961674
     21          7           0        2.548027   -0.105093   -1.075187
     22         30           0        0.522417    0.067826   -1.247299
     23          1           0       -4.318463   -3.026615    3.503694
     24          1           0       -3.383267   -1.556443    3.175577
     25          1           0       -2.559118   -3.048879    3.678298
     26          1           0       -4.138792   -2.692446    1.031079
     27          1           0       -3.321949   -4.171682    1.512343
     28          1           0       -2.525403   -0.911723   -0.453558
     29          1           0       -0.556186   -3.844294    1.856109
     30          1           0        1.253678   -2.555079    0.584045
     31          1           0       -2.117786    3.168235    3.039944
     32          1           0       -2.778360    4.798304    3.261885
     33          1           0       -1.046823    4.584250    2.951428
     34          1           0       -3.350023    3.970734    0.974019
     35          1           0       -2.305943    5.379232    0.878316
     36          1           0       -1.885548    1.381606    0.458513
     37          1           0       -0.069900    5.097534   -0.371264
     38          1           0        1.328267    3.306754   -1.547672
     39          1           0        4.727082    1.255076    2.482878
     40          1           0        4.542894   -0.486628    2.821429
     41          1           0        6.090130    0.319406    3.106615
     42          1           0        6.233891   -1.006013    1.002468
     43          1           0        6.413939    0.713065    0.668068
     44          1           0        2.658696    0.384576    1.052098
     45          1           0        5.606576   -0.672283   -1.779411
     46          1           0        3.363726   -0.659763   -3.007109
     47          8           0       -0.077515   -0.227708   -3.219035
     48          1           0       -0.294426   -1.102800   -3.596949
     49          1           0       -0.302030    0.489119   -3.844589
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553633   0.000000
     3  C    2.540115   1.502249   0.000000
     4  C    3.606749   2.639599   1.385254   0.000000
     5  N    3.248028   2.555281   1.403501   2.207677   0.000000
     6  C    4.396027   3.694086   2.260575   2.211991   1.363097
     7  N    4.595469   3.765277   2.284995   1.409862   2.215524
     8  C    6.996071   7.471861   7.003371   6.341147   7.538963
     9  C    7.301340   7.471230   6.902804   5.997321   7.562042
    10  C    7.054922   6.993044   6.165234   5.100021   6.690983
    11  C    6.056336   5.821372   4.876554   3.753084   5.388785
    12  N    8.180583   8.017163   7.013786   5.856296   7.359696
    13  C    8.017806   7.667769   6.487790   5.269140   6.679015
    14  N    6.776221   6.344682   5.149458   3.919173   5.397468
    15  C    9.117482   9.180780   7.932580   7.641514   6.953711
    16  C    9.668135   9.485623   8.118111   7.697638   7.117470
    17  C    8.875609   8.516917   7.078583   6.508119   6.186707
    18  C    7.699813   7.345484   5.908146   5.252824   5.165275
    19  N    9.484750   8.908752   7.422250   6.746433   6.580621
    20  C    8.818407   8.098105   6.596026   5.772746   5.933331
    21  N    7.673979   7.059611   5.567128   4.706933   4.995121
    22  Zn   6.428689   5.687576   4.263774   3.097927   4.193576
    23  H    1.095021   2.182767   3.476918   4.540730   4.235433
    24  H    1.096240   2.201814   2.811369   3.520296   3.610582
    25  H    1.097432   2.211651   2.838461   4.018268   3.047714
    26  H    2.180003   1.095296   2.121614   2.795455   3.419125
    27  H    2.183947   1.098481   2.143528   3.383273   2.815614
    28  H    4.026098   3.067938   2.217496   1.078392   3.263914
    29  H    3.304003   2.839305   2.152550   3.189507   1.014585
    30  H    5.265739   4.668874   3.295315   3.261198   2.163470
    31  H    5.952763   6.515658   6.111791   5.594687   6.639318
    32  H    7.473365   8.066610   7.762611   7.179787   8.377196
    33  H    7.601737   8.094673   7.495551   6.824212   7.851726
    34  H    6.944662   7.074317   6.672150   5.801493   7.511232
    35  H    8.392291   8.540786   7.952461   6.988289   8.599290
    36  H    5.033425   4.804434   3.980359   2.952758   4.659303
    37  H    9.102904   8.996181   8.017229   6.869278   8.350350
    38  H    8.890748   8.471901   7.203949   5.978489   7.257832
    39  H    9.021097   9.144583   7.911021   7.507050   7.088013
    40  H    8.220478   8.329168   7.142266   7.004313   6.098232
    41  H    9.928287  10.078508   8.881884   8.665293   7.858387
    42  H    9.975163   9.750604   8.403743   8.105596   7.282543
    43  H   10.634818  10.445479   9.056456   8.536757   8.117669
    44  H    7.057618   6.891370   5.536371   4.957951   4.853942
    45  H   10.407319   9.798822   8.316340   7.670385   7.426740
    46  H    9.300057   8.428099   6.941293   6.053134   6.375143
    47  O    7.511224   6.437497   5.147743   3.905331   5.320421
    48  H    7.514072   6.297236   5.064870   3.952861   5.230586
    49  H    8.199688   7.145420   5.927111   4.624376   6.213012
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349486   0.000000
     8  C    7.273972   6.536004   0.000000
     9  C    7.178443   6.206180   1.553083   0.000000
    10  C    6.103154   5.066869   2.547095   1.505360   0.000000
    11  C    4.784069   3.696914   3.399290   2.638230   1.385713
    12  N    6.546634   5.522068   3.519161   2.563744   1.402232
    13  C    5.698226   4.681594   4.557435   3.702109   2.261920
    14  N    4.482431   3.391444   4.534414   3.767985   2.285884
    15  C    5.994527   6.452102   8.270334   8.664429   7.640728
    16  C    5.986594   6.371601   8.995027   9.141185   7.940108
    17  C    4.933370   5.138085   8.337512   8.278845   6.962306
    18  C    3.898392   3.926586   7.129779   7.033485   5.711903
    19  N    5.258749   5.342451   9.154868   8.881693   7.463643
    20  C    4.576507   4.405221   8.612467   8.163528   6.692871
    21  N    3.640323   3.351451   7.346374   6.964917   5.525756
    22  Zn   3.035052   2.038567   6.271225   5.669674   4.252682
    23  H    5.440149   5.622477   7.625988   7.960819   7.859237
    24  H    4.517592   4.502605   5.937028   6.298091   6.165947
    25  H    4.232205   4.728567   7.340881   7.787929   7.475804
    26  H    4.372430   4.129280   7.402035   7.246236   6.851491
    27  H    4.070814   4.361368   8.559638   8.559108   8.035877
    28  H    3.238053   2.186530   6.032862   5.487100   4.662914
    29  H    2.118869   3.189665   8.232876   8.386091   7.574236
    30  H    1.078283   2.167596   7.817539   7.779968   6.630796
    31  H    6.498154   5.867746   1.096546   2.201249   2.825572
    32  H    8.220282   7.496995   1.095075   2.182820   3.483236
    33  H    7.460809   6.807240   1.096576   2.205422   2.830915
    34  H    7.272618   6.246112   2.176739   1.096266   2.131407
    35  H    8.144933   7.134731   2.181529   1.097931   2.141645
    36  H    4.285640   3.228795   3.611676   3.061487   2.217364
    37  H    7.522455   6.522411   3.759264   2.849553   2.150739
    38  H    6.148604   5.207300   5.499740   4.676155   3.295411
    39  H    6.119570   6.383853   7.392227   7.807224   6.844842
    40  H    5.259999   5.879240   8.091511   8.550201   7.561477
    41  H    6.970211   7.499561   9.027001   9.523085   8.573675
    42  H    6.209131   6.766807   9.931356  10.090385   8.873536
    43  H    6.941895   7.202572   9.376582   9.475978   8.278058
    44  H    3.728987   3.773796   6.282866   6.359402   5.156047
    45  H    6.126592   6.265208  10.122011   9.835366   8.411185
    46  H    5.051761   4.762275   9.248986   8.648593   7.150498
    47  O    4.330051   3.256778   7.654901   6.718361   5.336119
    48  H    4.349734   3.408800   8.422447   7.510195   6.176256
    49  H    5.252625   4.109019   7.727571   6.637504   5.283580
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.206007   0.000000
    13  C    2.211974   1.364246   0.000000
    14  N    1.409286   2.215457   1.350030   0.000000
    15  C    7.143871   7.256493   6.523180   6.426302   0.000000
    16  C    7.348466   7.397673   6.444046   6.381369   1.543539
    17  C    6.244930   6.431165   5.332691   5.162668   2.539628
    18  C    4.909708   5.330234   4.248289   3.893947   3.053619
    19  N    6.680011   6.838618   5.592225   5.435376   3.874836
    20  C    5.806277   6.132539   4.807653   4.511599   4.775307
    21  N    4.583128   5.124135   3.859680   3.377968   4.432570
    22  Zn   3.063982   4.214576   3.073244   2.039494   5.978072
    23  H    6.932701   9.053086   8.969832   7.740184  10.157787
    24  H    5.286094   7.352170   7.326400   6.154671   8.834533
    25  H    6.466854   8.516551   8.286778   7.069671   8.558091
    26  H    5.734963   7.936322   7.668707   6.362904   9.925537
    27  H    6.823327   9.010966   8.576036   7.236405   9.682142
    28  H    3.382977   5.497824   5.036545   3.725674   8.358214
    29  H    6.308837   8.252015   7.584916   6.332688   7.126200
    30  H    5.374002   6.896529   5.944200   4.866260   5.219893
    31  H    3.225861   3.960972   4.750198   4.428302   7.915201
    32  H    4.386490   4.439360   5.567706   5.576537   9.229412
    33  H    3.742504   3.414586   4.433143   4.621199   7.625807
    34  H    2.898561   3.343326   4.339590   4.174162   9.450914
    35  H    3.463710   2.686718   4.000754   4.382906   9.228828
    36  H    1.077357   3.261416   3.236644   2.184010   7.463649
    37  H    3.187958   1.014783   2.119921   3.189892   7.690520
    38  H    3.262216   2.162610   1.078310   2.170966   6.342457
    39  H    6.503180   6.415513   5.808702   5.851273   1.097022
    40  H    6.934537   7.371315   6.648036   6.335372   1.097031
    41  H    8.149261   8.172184   7.506509   7.472471   1.094365
    42  H    8.183642   8.387313   7.382182   7.211550   2.172731
    43  H    7.824812   7.571047   6.645246   6.794403   2.172875
    44  H    4.405617   4.940982   4.061310   3.641388   2.918747
    45  H    7.658781   7.715760   6.464067   6.383931   4.337701
    46  H    6.241995   6.563641   5.202162   4.911521   5.828766
    47  O    4.258563   5.205377   4.076175   3.303328   7.769482
    48  H    5.028940   6.141863   5.037121   4.184424   8.293564
    49  H    4.389503   5.034884   3.977224   3.448045   8.369547
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505062   0.000000
    18  C    2.639357   1.385144   0.000000
    19  N    2.563664   1.404562   2.207698   0.000000
    20  C    3.702478   2.263060   2.212939   1.364636   0.000000
    21  N    3.769650   2.286522   1.411469   2.215524   1.348431
    22  Zn   5.640197   4.231584   3.022094   4.231182   3.111265
    23  H   10.741361   9.966944   8.794706  10.570640   9.890636
    24  H    9.454840   8.663347   7.420900   9.339977   8.667865
    25  H    9.180407   8.519806   7.439172   9.212177   8.685381
    26  H   10.181905   9.123257   7.893076   9.439158   8.515429
    27  H    9.927066   8.983320   7.904779   9.306585   8.523925
    28  H    8.391430   7.140834   5.840743   7.313633   6.237055
    29  H    7.362234   6.585855   5.696179   7.037360   6.534202
    30  H    5.115912   4.141265   3.311066   4.485349   4.005572
    31  H    8.690279   8.029781   6.778641   8.889558   8.346907
    32  H   10.018718   9.407410   8.210404  10.244591   9.706860
    33  H    8.408165   7.881753   6.776978   8.776119   8.373070
    34  H    9.896539   8.952687   7.649975   9.489037   8.665335
    35  H    9.667798   8.835575   7.661844   9.396508   8.701037
    36  H    7.732013   6.628664   5.249386   7.087005   6.185370
    37  H    7.847380   6.983983   5.998325   7.395517   6.780357
    38  H    6.067105   4.961505   4.090690   5.068836   4.352705
    39  H    2.197267   2.827076   3.012552   4.183328   4.909865
    40  H    2.197632   2.826316   3.036326   4.160852   4.894019
    41  H    2.173643   3.475850   4.134670   4.712364   5.738345
    42  H    1.099661   2.137237   3.339084   2.839322   4.066840
    43  H    1.099653   2.137552   3.316620   2.871214   4.084726
    44  H    3.066133   2.218353   1.077828   3.264060   3.237410
    45  H    2.851195   2.154756   3.190281   1.014943   2.119454
    46  H    4.676538   3.296782   3.263266   2.162698   1.078388
    47  O    7.151943   5.653572   4.717337   5.159339   3.805412
    48  H    7.623233   6.128916   5.267661   5.539302   4.192202
    49  H    7.727870   6.236684   5.333741   5.692920   4.349868
                   21         22         23         24         25
    21  N    0.000000
    22  Zn   2.040249   0.000000
    23  H    8.755005   7.455308   0.000000
    24  H    7.440138   6.120005   1.773036   0.000000
    25  H    7.572610   6.593270   1.768128   1.777446   0.000000
    26  H    7.472904   5.876817   2.501554   2.541691   3.103254
    27  H    7.595332   6.353598   2.503936   3.099932   2.556161
    28  H    5.174627   3.298295   4.831942   3.784470   4.651968
    29  H    5.675408   5.108739   4.187823   3.868805   2.822197
    30  H    3.229678   3.281493   6.308363   5.405050   4.935144
    31  H    7.029850   5.913008   6.590463   4.893100   6.265363
    32  H    8.439425   7.321564   7.978705   6.384056   7.861281
    33  H    7.150280   6.363168   8.302643   6.573988   7.815371
    34  H    7.456447   5.929817   7.503334   5.949592   7.563968
    35  H    7.579909   6.381919   9.033333   7.385230   8.884652
    36  H    4.921290   3.230187   5.884268   4.272907   5.518143
    37  H    5.866547   5.139672   9.953259   8.236133   9.431818
    38  H    3.654005   3.351160   9.874888   8.255806   9.100362
    39  H    4.388414   5.744824  10.059663   8.611750   8.546447
    40  H    4.394165   5.746843   9.243412   8.005870   7.598548
    41  H    5.496741   7.072431  10.940399   9.657578   9.299551
    42  H    4.325958   6.231815  11.031371   9.874974   9.415433
    43  H    4.318981   6.228563  11.713685  10.364532  10.184765
    44  H    2.185719   3.154560   8.144156   6.691938   6.775774
    45  H    3.189414   5.165228  11.487404  10.302957  10.105114
    46  H    2.169181   3.420432  10.344494   9.195192   9.245681
    47  O    3.391840   2.082066   8.427016   7.320150   7.854333
    48  H    3.928644   2.749264   8.385289   7.457469   7.864177
    49  H    4.018145   2.757374   9.082366   7.934802   8.614273
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.756982   0.000000
    28  H    2.824561   3.889291   0.000000
    29  H    3.852597   2.806208   4.220469   0.000000
    30  H    5.412711   4.940800   4.249552   2.560435   0.000000
    31  H    6.516716   7.593284   5.386721   7.281184   7.081986
    32  H    7.933386   9.155164   6.817104   9.033758   8.803431
    33  H    8.136235   9.160431   6.632182   8.513566   7.865546
    34  H    6.709946   8.160240   5.153286   8.346153   7.995772
    35  H    8.278566   9.625706   6.434141   9.438812   8.701194
    36  H    4.690718   5.832050   2.549636   5.570504   5.036664
    37  H    8.899788  10.002107   6.492105   9.227890   7.824765
    38  H    8.516402   9.322833   5.817509   8.140908   6.237858
    39  H    9.812970   9.755949   8.118881   7.369487   5.494305
    40  H    9.134696   8.783455   7.801735   6.181131   4.483673
    41  H   10.863238  10.549825   9.403080   7.941894   6.165816
    42  H   10.508922  10.079460   8.879986   7.408758   5.232324
    43  H   11.094567  10.925249   9.154770   8.412110   6.108692
    44  H    7.461525   7.532558   5.551781   5.372638   3.291613
    45  H   10.341765  10.139033   8.242834   7.826767   5.298921
    46  H    8.759369   8.800982   6.423858   7.011265   4.576125
    47  O    6.374353   6.961841   3.756048   6.250272   4.653187
    48  H    6.222923   6.684969   3.859363   6.109022   4.688972
    49  H    6.972463   7.716197   4.290086   7.165265   5.594655
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.772777   0.000000
    33  H    1.777609   1.772124   0.000000
    34  H    2.535834   2.499200   3.096979   0.000000
    35  H    3.097829   2.498411   2.552484   1.755884   0.000000
    36  H    3.147978   4.508862   4.144275   3.018943   4.041532
    37  H    4.421806   4.541483   3.501160   3.720036   2.576954
    38  H    5.739398   6.497765   5.245469   5.355949   4.836121
    39  H    7.129006   8.336245   6.681386   8.653964   8.309436
    40  H    7.600687   9.040203   7.548221   9.250899   9.224455
    41  H    8.688507   9.936536   8.315592  10.343918  10.052919
    42  H    9.556473  10.955170   9.383938  10.799085  10.663749
    43  H    9.189341  10.388235   8.709924  10.297619   9.892101
    44  H    5.874953   7.343414   5.914016   6.997952   7.044461
    45  H    9.881373  11.209333   9.709773  10.457516  10.309816
    46  H    9.014843  10.335183   9.080572   9.075534   9.149379
    47  O    7.407425   8.634679   7.884739   6.776276   7.293281
    48  H    8.100292   9.382780   8.705738   7.481388   8.129633
    49  H    7.607328   8.671982   7.969358   6.680636   7.087645
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.218202   0.000000
    38  H    4.249657   2.558456   0.000000
    39  H    6.916715   6.776552   5.657443   0.000000
    40  H    7.099193   7.915429   6.619110   1.783836   0.000000
    41  H    8.470664   8.536517   7.298080   1.767038   1.767755
    42  H    8.480679   8.881341   7.012013   3.094287   2.537293
    43  H    8.329006   7.895819   6.123788   2.536296   3.094679
    44  H    4.690050   5.628780   4.131340   2.661414   2.727587
    45  H    8.084472   8.215598   5.847253   4.759761   4.725845
    46  H    6.613063   7.203051   4.691089   5.972044   5.949140
    47  O    4.402639   6.038878   4.154768   7.602277   7.609364
    48  H    5.015049   6.992824   5.126094   8.230397   8.060702
    49  H    4.671269   5.775410   3.984065   8.118836   8.298263
                   41         42         43         44         45
    41  H    0.000000
    42  H    2.490951   0.000000
    43  H    2.491251   1.760531   0.000000
    44  H    4.000003   3.836434   3.789094   0.000000
    45  H    5.009043   2.871193   2.925949   4.221894   0.000000
    46  H    6.765328   4.943121   4.969445   4.250279   2.556907
    47  O    8.851724   7.632869   7.624539   5.109238   5.880395
    48  H    9.366056   7.986422   8.154134   5.704986   6.189557
    49  H    9.444985   8.273309   8.094347   5.723143   6.365959
                   46         47         48         49
    46  H    0.000000
    47  O    3.474726   0.000000
    48  H    3.731792   0.977577   0.000000
    49  H    3.931802   0.977530   1.611082   0.000000
 Stoichiometry    C15H26N6OZn(2+)
 Framework group  C1[X(C15H26N6OZn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.377002   -3.127844    1.856996
      2          6           0       -3.926593   -3.442635    0.403789
      3          6           0       -2.570797   -2.877631    0.088607
      4          6           0       -2.171595   -1.782528   -0.659935
      5          7           0       -1.381746   -3.391632    0.628770
      6          6           0       -0.327638   -2.630245    0.219897
      7          7           0       -0.772947   -1.630077   -0.569074
      8          6           0       -3.152054    3.746816    2.285434
      9          6           0       -3.091204    3.973657    0.750212
     10          6           0       -1.939011    3.255134    0.100378
     11          6           0       -1.744045    1.918988   -0.210909
     12          7           0       -0.744029    3.884196   -0.277189
     13          6           0        0.120370    2.960304   -0.787489
     14          7           0       -0.459267    1.741305   -0.762146
     15          6           0        4.085010   -0.100146    3.391883
     16          6           0        4.870518   -0.316065    2.080826
     17          6           0        3.984814   -0.322422    0.863986
     18          6           0        2.621719   -0.128898    0.711857
     19          7           0        4.457968   -0.552010   -0.438401
     20          6           0        3.417566   -0.497827   -1.319796
     21          7           0        2.275077   -0.239069   -0.651942
     22         30           0        0.336635   -0.067913   -1.264940
     23          1           0       -5.374279   -3.543884    2.034257
     24          1           0       -4.424451   -2.046728    2.032151
     25          1           0       -3.699337   -3.566865    2.600223
     26          1           0       -4.650773   -3.023907   -0.303249
     27          1           0       -3.928260   -4.529323    0.243270
     28          1           0       -2.787462   -1.125568   -1.253263
     29          1           0       -1.319387   -4.209290    1.226206
     30          1           0        0.699148   -2.815633    0.491994
     31          1           0       -3.273587    2.683557    2.524437
     32          1           0       -4.005720    4.287716    2.707181
     33          1           0       -2.244146    4.109685    2.781929
     34          1           0       -4.028016    3.630135    0.296146
     35          1           0       -3.022965    5.049121    0.540038
     36          1           0       -2.423974    1.097297   -0.058527
     37          1           0       -0.557024    4.877626   -0.188258
     38          1           0        1.112184    3.189985   -1.142883
     39          1           0        3.564562    0.865558    3.394687
     40          1           0        3.350366   -0.897883    3.557382
     41          1           0        4.774126   -0.104702    4.242020
     42          1           0        5.419186   -1.267489    2.135681
     43          1           0        5.628952    0.473050    1.974465
     44          1           0        1.892508    0.090389    1.474667
     45          1           0        5.426247   -0.730398   -0.684820
     46          1           0        3.517564   -0.641514   -2.383880
     47          8           0        0.203013   -0.218884   -3.337221
     48          1           0        0.097577   -1.064656   -3.815981
     49          1           0        0.108058    0.541262   -3.944449
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1959345      0.1535802      0.1178646
 Standard basis: LANL2DZ (5D, 7F)
 There are   270 symmetry adapted cartesian basis functions of A   symmetry.
 There are   268 symmetry adapted basis functions of A   symmetry.
   268 basis functions,   693 primitive gaussians,   270 cartesian basis functions
    88 alpha electrons       88 beta electrons
       nuclear repulsion energy      2014.6779556749 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12813 LenP2D=   49824.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   268 RedAO= T EigKep=  1.62D-03  NBF=   268
 NBsUse=   268 1.00D-06 EigRej= -1.00D+00 NBFU=   268
 Initial guess from the checkpoint file:  "crystal_high_re_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999    0.001523   -0.000011   -0.000654 Ang=   0.19 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1056.09085576     A.U. after    9 cycles
            NFock=  9  Conv=0.74D-08     -V/T= 1.9603
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12813 LenP2D=   49824.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000036619    0.000048263    0.000032341
      3        6           0.000077760   -0.000026414    0.000077430
      4        6           0.000001779    0.000059370   -0.000014900
      5        7          -0.000099887   -0.000058248   -0.000061825
      6        6          -0.000041145    0.000056469   -0.000059734
      7        7           0.000097407   -0.000048504    0.000103341
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000015261   -0.000003212   -0.000001168
     10        6           0.000043851   -0.000167892   -0.000168737
     11        6           0.000079124    0.000053774    0.000247475
     12        7           0.000008020    0.000065036    0.000028955
     13        6          -0.000021210   -0.000091019    0.000149839
     14        7          -0.000221948    0.000182240   -0.000110330
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000010998   -0.000030277   -0.000034050
     17        6          -0.000097474   -0.000100798    0.000004598
     18        6           0.000107935    0.000230981   -0.000044546
     19        7          -0.000024073   -0.000052323    0.000044794
     20        6          -0.000002849    0.000206775   -0.000136417
     21        7           0.000018422   -0.000343933    0.000143370
     22       30           0.000196679    0.000105433    0.000046289
     23        1           0.000007521    0.000003842    0.000011841
     24        1           0.000001269   -0.000028292    0.000003266
     25        1           0.000016366   -0.000010228    0.000018023
     26        1           0.000011718    0.000007963   -0.000004026
     27        1          -0.000008202    0.000001996    0.000011460
     28        1          -0.000002619   -0.000072874   -0.000057862
     29        1          -0.000003134   -0.000009877   -0.000014979
     30        1          -0.000007161   -0.000003616    0.000017496
     31        1           0.000014857    0.000075752   -0.000015451
     32        1          -0.000048642    0.000044067    0.000029833
     33        1          -0.000019899   -0.000019019    0.000017188
     34        1           0.000038033   -0.000028836    0.000010203
     35        1          -0.000038628   -0.000025938   -0.000051567
     36        1          -0.000044080   -0.000015625   -0.000068207
     37        1           0.000021211    0.000005883   -0.000006631
     38        1          -0.000005882    0.000045808    0.000004757
     39        1           0.000020520   -0.000029001    0.000001807
     40        1          -0.000003990   -0.000009924   -0.000017460
     41        1           0.000021607    0.000005729   -0.000000393
     42        1           0.000014382    0.000014779   -0.000020928
     43        1          -0.000019142    0.000026891    0.000018528
     44        1          -0.000000763   -0.000017651    0.000013733
     45        1          -0.000003638   -0.000006926   -0.000010451
     46        1           0.000008074   -0.000010726   -0.000002251
     47        8           0.000013692    0.000250097   -0.000281277
     48        1          -0.000034986   -0.000096580    0.000135112
     49        1          -0.000006667   -0.000153270    0.000017183
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000343933 RMS     0.000078971

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000248378 RMS     0.000044548
 Search for a local minimum.
 Step number  40 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   19   20   21   22   23
                                                     24   25   26   27   28
                                                     29   30   31   32   33
                                                     35   34   36   38   37
                                                     39   40
 ITU=  0  0  0  0  0 -1  1  1  0  1  0  0  0  0  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---   -0.00062   0.00000   0.00138   0.00195   0.00224
     Eigenvalues ---    0.00227   0.00235   0.00248   0.00508   0.00731
     Eigenvalues ---    0.01184   0.01327   0.01433   0.01475   0.01712
     Eigenvalues ---    0.01838   0.01853   0.01862   0.01929   0.01981
     Eigenvalues ---    0.02021   0.02043   0.02209   0.02256   0.02397
     Eigenvalues ---    0.02945   0.03287   0.03910   0.04034   0.04048
     Eigenvalues ---    0.04121   0.04261   0.04606   0.04878   0.05030
     Eigenvalues ---    0.05270   0.05306   0.05330   0.05340   0.05364
     Eigenvalues ---    0.05399   0.05547   0.05558   0.05574   0.05892
     Eigenvalues ---    0.07011   0.08375   0.09309   0.09369   0.09419
     Eigenvalues ---    0.09508   0.10433   0.11094   0.11497   0.12140
     Eigenvalues ---    0.12827   0.12879   0.12898   0.15100   0.15786
     Eigenvalues ---    0.15968   0.15980   0.15988   0.15994   0.15995
     Eigenvalues ---    0.15998   0.15999   0.16000   0.16002   0.16006
     Eigenvalues ---    0.16011   0.16012   0.16017   0.16024   0.16056
     Eigenvalues ---    0.16100   0.16411   0.16673   0.19574   0.20787
     Eigenvalues ---    0.21477   0.22590   0.22745   0.22858   0.23128
     Eigenvalues ---    0.23492   0.23963   0.24649   0.24808   0.25073
     Eigenvalues ---    0.26420   0.27303   0.27416   0.28014   0.31846
     Eigenvalues ---    0.31873   0.32184   0.33700   0.33715   0.33725
     Eigenvalues ---    0.33763   0.33835   0.33903   0.33965   0.34021
     Eigenvalues ---    0.34075   0.34106   0.34151   0.34225   0.34240
     Eigenvalues ---    0.34307   0.34491   0.35741   0.36129   0.36198
     Eigenvalues ---    0.36335   0.36349   0.36411   0.38133   0.39249
     Eigenvalues ---    0.40070   0.42383   0.42803   0.43100   0.44808
     Eigenvalues ---    0.45416   0.45489   0.45528   0.45578   0.46268
     Eigenvalues ---    0.47912   0.49266   0.49751   0.51617   0.53204
     Eigenvalues ---    0.54421   0.54970   0.560651000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 Eigenvalue     2 is   4.87D-06 Eigenvector:
                         D125      D127      D124      D129      D126
   1                    0.33102   0.32074   0.31620   0.31085   0.30593
                         D128       D54       D56       D52       D53
   1                    0.29604  -0.20504  -0.20479  -0.20128  -0.19052
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-6.78963875D-04 EMin=-6.20989417D-04
 I=     1 Eig=   -6.21D-04 Dot1=  1.17D-04
 I=     1 Stepn=  6.00D-01 RXN=   6.00D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  1.17D-04.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad=  2.85D-06.
 Quartic linear search produced a step of -0.10889.
 Iteration  1 RMS(Cart)=  0.10547225 RMS(Int)=  0.00537963
 Iteration  2 RMS(Cart)=  0.00922636 RMS(Int)=  0.00031116
 Iteration  3 RMS(Cart)=  0.00003027 RMS(Int)=  0.00031102
 New curvilinear step failed, DQL= 3.98D-04 SP=-5.02D-05.
 ITry= 1 IFail=1 DXMaxC= 6.92D-01 DCOld= 1.00D+10 DXMaxT= 9.02D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05398244 RMS(Int)=  0.00138490
 Iteration  2 RMS(Cart)=  0.00225805 RMS(Int)=  0.00007760
 New curvilinear step failed, DQL= 2.45D-05 SP=-2.68D-01.
 ITry= 2 IFail=1 DXMaxC= 3.47D-01 DCOld= 1.00D+10 DXMaxT= 9.02D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02674895 RMS(Int)=  0.00034316
 Iteration  2 RMS(Cart)=  0.00055695 RMS(Int)=  0.00001929
 New curvilinear step failed, DQL= 1.48D-06 SP=-3.11D-01.
 ITry= 3 IFail=1 DXMaxC= 1.73D-01 DCOld= 1.00D+10 DXMaxT= 9.02D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01308453 RMS(Int)=  0.00008346
 Iteration  2 RMS(Cart)=  0.00013518 RMS(Int)=  0.00000479
 Iteration  3 RMS(Cart)=  0.00000002 RMS(Int)=  0.00000479
 ITry= 4 IFail=0 DXMaxC= 8.48D-02 DCOld= 1.00D+10 DXMaxT= 9.02D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39528   0.00004   0.00000   0.00000   0.00000  -6.39528
    Y1       -5.00426   0.00001   0.00000   0.00000   0.00000  -5.00426
    Z1        5.81252   0.00001   0.00000   0.00000   0.00000   5.81252
    X8       -3.86642  -0.00011   0.00000   0.00000   0.00000  -3.86642
    Y8        7.95290   0.00005   0.00000   0.00000   0.00000   7.95290
    Z8        5.10348   0.00003   0.00000   0.00000   0.00000   5.10348
   X15        9.87691   0.00007   0.00000   0.00000   0.00000   9.87691
   Y15        0.52826  -0.00002   0.00000   0.00000   0.00000   0.52826
   Z15        4.60239  -0.00003   0.00000   0.00000   0.00000   4.60239
    R1        2.93594   0.00001  -0.00002   0.00091   0.00010   2.93604
    R2        2.06929   0.00000   0.00000  -0.00011  -0.00001   2.06928
    R3        2.07159  -0.00003  -0.00002  -0.00040  -0.00007   2.07152
    R4        2.07385   0.00003   0.00002   0.00030   0.00006   2.07390
    R5        2.83884   0.00006   0.00002   0.00062   0.00010   2.83894
    R6        2.06981   0.00000   0.00000  -0.00004  -0.00001   2.06980
    R7        2.07583   0.00000   0.00001  -0.00034  -0.00003   2.07579
    R8        2.61775   0.00004  -0.00002   0.00019   0.00000   2.61775
    R9        2.65223  -0.00008   0.00001  -0.00187  -0.00022   2.65201
   R10        2.66425   0.00003   0.00003   0.00014   0.00005   2.66430
   R11        2.03786  -0.00001   0.00000  -0.00022  -0.00003   2.03784
   R12        2.57588   0.00007   0.00001   0.00141   0.00019   2.57607
   R13        1.91729   0.00000   0.00000   0.00012   0.00001   1.91730
   R14        2.55016  -0.00005  -0.00001  -0.00005  -0.00002   2.55014
   R15        2.03766  -0.00001   0.00000  -0.00001   0.00000   2.03766
   R16        3.85233   0.00010   0.00005   0.00362   0.00051   3.85284
   R17        2.93490   0.00001   0.00003   0.00186   0.00027   2.93517
   R18        2.07217  -0.00008  -0.00005  -0.00131  -0.00022   2.07196
   R19        2.06939   0.00007   0.00004   0.00110   0.00019   2.06958
   R20        2.07223  -0.00002  -0.00002   0.00019   0.00000   2.07222
   R21        2.84472  -0.00005   0.00002  -0.00327  -0.00039   2.84432
   R22        2.07164  -0.00003  -0.00001  -0.00116  -0.00016   2.07149
   R23        2.07479  -0.00001  -0.00002   0.00020   0.00000   2.07479
   R24        2.61862  -0.00011  -0.00008  -0.00311  -0.00047   2.61815
   R25        2.64984  -0.00005  -0.00001   0.00177   0.00021   2.65004
   R26        2.66316  -0.00003  -0.00004   0.00052   0.00002   2.66318
   R27        2.03591   0.00001   0.00002  -0.00025  -0.00002   2.03589
   R28        2.57805  -0.00008  -0.00001  -0.00047  -0.00007   2.57798
   R29        1.91766   0.00001   0.00000  -0.00003   0.00000   1.91766
   R30        2.55119  -0.00005   0.00000  -0.00097  -0.00012   2.55106
   R31        2.03771   0.00000   0.00000   0.00009   0.00002   2.03773
   R32        3.85408   0.00011   0.00002   0.00443   0.00056   3.85465
   R33        2.91687   0.00003   0.00001   0.00036   0.00006   2.91693
   R34        2.07307  -0.00004  -0.00002  -0.00059  -0.00010   2.07297
   R35        2.07309   0.00000   0.00000  -0.00003   0.00000   2.07309
   R36        2.06805   0.00002   0.00001   0.00036   0.00006   2.06811
   R37        2.84416  -0.00005  -0.00002  -0.00034  -0.00007   2.84409
   R38        2.07806  -0.00001   0.00000  -0.00013  -0.00002   2.07804
   R39        2.07804   0.00000   0.00000   0.00014   0.00002   2.07806
   R40        2.61754  -0.00012  -0.00005  -0.00095  -0.00018   2.61736
   R41        2.65424   0.00001   0.00000  -0.00003   0.00000   2.65424
   R42        2.66729  -0.00004  -0.00002   0.00016   0.00000   2.66729
   R43        2.03680   0.00001   0.00000   0.00006   0.00001   2.03681
   R44        2.57879  -0.00001   0.00000  -0.00023  -0.00003   2.57876
   R45        1.91796   0.00000   0.00000   0.00005   0.00001   1.91797
   R46        2.54817   0.00001   0.00002   0.00025   0.00005   2.54822
   R47        2.03786   0.00000   0.00000  -0.00005  -0.00001   2.03785
   R48        3.85551  -0.00004  -0.00005  -0.00310  -0.00044   3.85507
   R49        3.93453   0.00013   0.00048   0.00059   0.00056   3.93509
   R50        1.84735   0.00004   0.00001   0.00093   0.00013   1.84748
   R51        1.84726  -0.00012  -0.00004  -0.00068  -0.00013   1.84714
    A1        1.91608   0.00002   0.00001   0.00018   0.00003   1.91611
    A2        1.94101   0.00000   0.00002   0.00021   0.00005   1.94107
    A3        1.95346   0.00000   0.00002  -0.00131  -0.00015   1.95331
    A4        1.88537  -0.00001   0.00000   0.00016   0.00002   1.88539
    A5        1.87628  -0.00001  -0.00004   0.00003  -0.00003   1.87625
    A6        1.88919   0.00000  -0.00001   0.00076   0.00008   1.88927
    A7        1.96241   0.00005   0.00007  -0.00258  -0.00024   1.96217
    A8        1.91204   0.00001   0.00000   0.00016   0.00002   1.91206
    A9        1.91419  -0.00004  -0.00001  -0.00067  -0.00010   1.91409
   A10        1.89388  -0.00003  -0.00009  -0.00025  -0.00012   1.89376
   A11        1.92067   0.00000   0.00002   0.00279   0.00037   1.92104
   A12        1.85757   0.00001  -0.00001   0.00074   0.00009   1.85766
   A13        2.30606  -0.00001  -0.00003  -0.00536  -0.00071   2.30535
   A14        2.14852   0.00003   0.00005   0.00479   0.00065   2.14918
   A15        1.82693  -0.00002  -0.00001  -0.00003  -0.00001   1.82691
   A16        1.91404   0.00003   0.00001   0.00058   0.00008   1.91413
   A17        2.23233  -0.00003  -0.00002  -0.00095  -0.00014   2.23220
   A18        2.13665  -0.00001   0.00001   0.00027   0.00004   2.13669
   A19        1.91256   0.00001   0.00001   0.00012   0.00003   1.91259
   A20        2.18199  -0.00001   0.00001   0.00106   0.00014   2.18213
   A21        2.18861   0.00000  -0.00002  -0.00120  -0.00017   2.18844
   A22        1.91152   0.00002  -0.00001   0.00006   0.00000   1.91152
   A23        2.17082  -0.00003  -0.00001  -0.00118  -0.00016   2.17066
   A24        2.20084   0.00000   0.00002   0.00114   0.00017   2.20101
   A25        1.85969  -0.00004   0.00000  -0.00078  -0.00010   1.85959
   A26        2.21533  -0.00009  -0.00026  -0.00321  -0.00068   2.21465
   A27        2.19926   0.00014   0.00033   0.00049   0.00040   2.19966
   A28        1.94059   0.00001   0.00000  -0.00008  -0.00001   1.94058
   A29        1.91676  -0.00002   0.00000  -0.00116  -0.00015   1.91661
   A30        1.94635   0.00003  -0.00003   0.00215   0.00024   1.94659
   A31        1.88452   0.00000  -0.00001   0.00207   0.00025   1.88477
   A32        1.89014  -0.00002   0.00001  -0.00072  -0.00008   1.89007
   A33        1.88347  -0.00001   0.00003  -0.00231  -0.00026   1.88321
   A34        1.96816   0.00003  -0.00007  -0.00074  -0.00018   1.96797
   A35        1.90729   0.00003   0.00002   0.00153   0.00022   1.90751
   A36        1.91212  -0.00001  -0.00001   0.00222   0.00028   1.91239
   A37        1.90255  -0.00003   0.00008  -0.00492  -0.00053   1.90202
   A38        1.91488  -0.00002  -0.00002   0.00203   0.00024   1.91512
   A39        1.85539   0.00000   0.00000  -0.00012  -0.00002   1.85537
   A40        2.29815   0.00001  -0.00007  -0.00045  -0.00014   2.29802
   A41        2.15841  -0.00010   0.00004  -0.00102  -0.00008   2.15833
   A42        1.82573   0.00009   0.00003   0.00103   0.00016   1.82589
   A43        1.91527  -0.00006  -0.00003   0.00044   0.00003   1.91530
   A44        2.23298   0.00005   0.00007  -0.00167  -0.00014   2.23285
   A45        2.13473   0.00001  -0.00004   0.00149   0.00015   2.13488
   A46        1.91439  -0.00007   0.00000  -0.00211  -0.00026   1.91412
   A47        2.18050   0.00005   0.00001   0.00218   0.00028   2.18078
   A48        2.18828   0.00001  -0.00001  -0.00009  -0.00002   2.18826
   A49        1.90967   0.00002  -0.00005   0.00162   0.00015   1.90982
   A50        2.16738  -0.00006  -0.00003  -0.00154  -0.00022   2.16716
   A51        2.20610   0.00004   0.00008   0.00002   0.00009   2.20619
   A52        1.85972   0.00002   0.00005  -0.00096  -0.00007   1.85965
   A53        2.17007  -0.00002  -0.00016  -0.00454  -0.00074   2.16933
   A54        2.25082   0.00000   0.00012   0.00479   0.00072   2.25155
   A55        1.94630   0.00001   0.00000   0.00061   0.00008   1.94639
   A56        1.94680  -0.00003  -0.00002  -0.00048  -0.00008   1.94672
   A57        1.91643  -0.00001  -0.00001  -0.00056  -0.00009   1.91634
   A58        1.89868   0.00001   0.00001   0.00021   0.00004   1.89873
   A59        1.87593   0.00000   0.00000  -0.00066  -0.00008   1.87585
   A60        1.87702   0.00002   0.00001   0.00089   0.00012   1.87714
   A61        1.96908  -0.00005  -0.00002   0.00019  -0.00001   1.96907
   A62        1.90982   0.00001   0.00001   0.00075   0.00011   1.90993
   A63        1.91003   0.00001  -0.00001  -0.00076  -0.00011   1.90992
   A64        1.90741   0.00002   0.00002  -0.00015   0.00000   1.90741
   A65        1.90785   0.00002   0.00001   0.00004   0.00001   1.90786
   A66        1.85623   0.00000   0.00001  -0.00007   0.00000   1.85622
   A67        2.30140  -0.00009  -0.00005  -0.00030  -0.00009   2.30131
   A68        2.15572   0.00005   0.00003  -0.00005   0.00003   2.15575
   A69        1.82607   0.00004   0.00002   0.00035   0.00006   1.82612
   A70        1.91441  -0.00002   0.00000  -0.00043  -0.00006   1.91436
   A71        2.23506   0.00000  -0.00001   0.00033   0.00003   2.23510
   A72        2.13359   0.00002   0.00001   0.00024   0.00004   2.13363
   A73        1.91301  -0.00001   0.00000   0.00027   0.00004   1.91305
   A74        2.18369   0.00001   0.00001   0.00032   0.00005   2.18374
   A75        2.18648  -0.00001  -0.00001  -0.00060  -0.00008   2.18639
   A76        1.91101  -0.00006  -0.00003  -0.00074  -0.00013   1.91088
   A77        2.16679   0.00002   0.00000  -0.00001   0.00000   2.16679
   A78        2.20539   0.00004   0.00003   0.00076   0.00013   2.20552
   A79        1.86027   0.00005   0.00002   0.00055   0.00009   1.86036
   A80        2.11425  -0.00001   0.00007   0.00001   0.00006   2.11430
   A81        2.30809  -0.00004  -0.00007  -0.00064  -0.00014   2.30795
   A82        1.96408  -0.00004   0.00002  -0.01390  -0.00173   1.96235
   A83        1.92868   0.00000   0.00004   0.01562   0.00201   1.93068
   A84        1.82270  -0.00006  -0.00026  -0.01434  -0.00206   1.82064
   A85        1.95101   0.00008   0.00015   0.01090   0.00150   1.95251
   A86        1.85944   0.00003   0.00018   0.00851   0.00126   1.86069
   A87        1.93257  -0.00003  -0.00016  -0.00917  -0.00130   1.93127
   A88        2.16168  -0.00025  -0.00005  -0.02644  -0.00336   2.15832
   A89        2.17501   0.00021   0.00002   0.03009   0.00378   2.17879
   A90        1.93700   0.00004   0.00007  -0.00168  -0.00014   1.93687
    D1        3.12523   0.00000  -0.00023  -0.00118  -0.00037   3.12485
    D2        1.01788   0.00000  -0.00017   0.00073  -0.00008   1.01781
    D3       -1.01494   0.00001  -0.00016   0.00013  -0.00014  -1.01507
    D4        1.03968   0.00000  -0.00025  -0.00163  -0.00046   1.03923
    D5       -1.06766  -0.00001  -0.00019   0.00028  -0.00016  -1.06782
    D6       -3.10048   0.00000  -0.00017  -0.00033  -0.00022  -3.10070
    D7       -1.07585   0.00000  -0.00026  -0.00185  -0.00049  -1.07634
    D8        3.09999   0.00000  -0.00020   0.00006  -0.00019   3.09980
    D9        1.06717   0.00000  -0.00019  -0.00054  -0.00025   1.06692
   D10       -1.82559  -0.00004  -0.00142   0.03383   0.00281  -1.82277
   D11        1.24391  -0.00002  -0.00131   0.02108   0.00133   1.24523
   D12        0.29216  -0.00002  -0.00143   0.03220   0.00260   0.29476
   D13       -2.92153   0.00000  -0.00132   0.01945   0.00111  -2.92041
   D14        2.31823  -0.00002  -0.00147   0.03448   0.00283   2.32106
   D15       -0.89546   0.00000  -0.00137   0.02173   0.00135  -0.89411
   D16        3.07264  -0.00003  -0.00005  -0.01718  -0.00219   3.07045
   D17       -0.08779  -0.00004  -0.00035  -0.02318  -0.00325  -0.09104
   D18       -0.00653  -0.00005  -0.00014  -0.00634  -0.00094  -0.00746
   D19        3.11622  -0.00006  -0.00045  -0.01234  -0.00199   3.11423
   D20       -3.08320   0.00003  -0.00005   0.01334   0.00162  -3.08158
   D21        0.06578   0.00001  -0.00007   0.01653   0.00200   0.06778
   D22        0.00314   0.00005   0.00003   0.00331   0.00044   0.00358
   D23       -3.13107   0.00002   0.00001   0.00650   0.00083  -3.13025
   D24        0.00761   0.00003   0.00021   0.00712   0.00110   0.00870
   D25       -2.99706  -0.00001  -0.00028   0.03381   0.00394  -2.99312
   D26       -3.11637   0.00004   0.00049   0.01275   0.00208  -3.11429
   D27        0.16214   0.00001   0.00000   0.03943   0.00492   0.16707
   D28        0.00154  -0.00003   0.00010   0.00105   0.00023   0.00177
   D29       -3.13634  -0.00002  -0.00017  -0.00399  -0.00067  -3.13701
   D30        3.13572  -0.00001   0.00011  -0.00214  -0.00015   3.13557
   D31       -0.00216   0.00000  -0.00015  -0.00718  -0.00105  -0.00321
   D32       -0.00552   0.00001  -0.00018  -0.00492  -0.00080  -0.00631
   D33        3.00078   0.00002   0.00024  -0.03166  -0.00372   2.99706
   D34        3.13229  -0.00001   0.00009   0.00023   0.00012   3.13241
   D35       -0.14460   0.00000   0.00052  -0.02651  -0.00280  -0.14740
   D36        0.81654  -0.00003  -0.00014  -0.03971  -0.00509   0.81145
   D37        3.01116   0.00005   0.00010  -0.02366  -0.00286   3.00830
   D38       -1.19322  -0.00002  -0.00022  -0.03482  -0.00457  -1.19778
   D39       -2.16259  -0.00005  -0.00069  -0.00787  -0.00166  -2.16425
   D40        0.03203   0.00002  -0.00044   0.00818   0.00057   0.03260
   D41        2.11084  -0.00004  -0.00076  -0.00298  -0.00113   2.10970
   D42       -1.05539  -0.00001  -0.00013   0.00507   0.00050  -1.05489
   D43        1.06345   0.00000  -0.00006  -0.00060  -0.00014   1.06330
   D44        3.08975   0.00000  -0.00006   0.00137   0.00011   3.08986
   D45       -3.14004   0.00000  -0.00012   0.00329   0.00029  -3.13975
   D46       -1.02121   0.00000  -0.00005  -0.00238  -0.00035  -1.02156
   D47        1.00509   0.00001  -0.00005  -0.00041  -0.00010   1.00500
   D48        1.05614   0.00000  -0.00014   0.00558   0.00056   1.05669
   D49       -3.10822   0.00000  -0.00007  -0.00010  -0.00008  -3.10830
   D50       -1.08192   0.00001  -0.00007   0.00188   0.00017  -1.08174
   D51        1.32053   0.00007  -0.00225   0.19648   0.02231   1.34284
   D52       -1.76824   0.00007  -0.00214   0.20956   0.02405  -1.74419
   D53       -0.80099   0.00004  -0.00228   0.19848   0.02253  -0.77846
   D54        2.39342   0.00004  -0.00218   0.21156   0.02427   2.41769
   D55       -2.82615   0.00007  -0.00232   0.20029   0.02271  -2.80344
   D56        0.36826   0.00007  -0.00221   0.21337   0.02446   0.39272
   D57       -3.09417  -0.00006  -0.00007   0.00487   0.00055  -3.09361
   D58        0.02601   0.00005   0.00049   0.01859   0.00281   0.02883
   D59        0.00201  -0.00006  -0.00015  -0.00642  -0.00095   0.00106
   D60        3.12218   0.00004   0.00040   0.00730   0.00131   3.12350
   D61        3.09932   0.00002  -0.00010  -0.00894  -0.00122   3.09810
   D62       -0.04878   0.00001   0.00011  -0.01192  -0.00139  -0.05017
   D63       -0.00151   0.00002  -0.00001   0.00118   0.00013  -0.00138
   D64        3.13357   0.00002   0.00019  -0.00181  -0.00004   3.13353
   D65       -0.00180   0.00008   0.00027   0.00938   0.00143  -0.00037
   D66        3.06865   0.00007   0.00036  -0.00019   0.00032   3.06897
   D67       -3.12341  -0.00001  -0.00025  -0.00338  -0.00067  -3.12408
   D68       -0.05296  -0.00003  -0.00016  -0.01295  -0.00178  -0.05475
   D69        0.00044   0.00003   0.00018   0.00472   0.00077   0.00121
   D70       -3.13310  -0.00002   0.00028  -0.00853  -0.00078  -3.13388
   D71       -3.13460   0.00004  -0.00002   0.00771   0.00094  -3.13367
   D72        0.01504  -0.00001   0.00008  -0.00554  -0.00061   0.01443
   D73        0.00081  -0.00007  -0.00027  -0.00851  -0.00133  -0.00052
   D74       -3.06521  -0.00005  -0.00035   0.00219  -0.00007  -3.06528
   D75        3.13413  -0.00002  -0.00037   0.00510   0.00026   3.13439
   D76        0.06810   0.00000  -0.00046   0.01580   0.00153   0.06963
   D77       -0.18804   0.00005   0.00145   0.00020   0.00148  -0.18656
   D78       -2.37049   0.00002   0.00126  -0.01839  -0.00103  -2.37152
   D79        1.79940  -0.00002   0.00125  -0.01904  -0.00113   1.79828
   D80        2.86581   0.00003   0.00155  -0.01198   0.00006   2.86587
   D81        0.68335   0.00000   0.00137  -0.03057  -0.00245   0.68090
   D82       -1.42994  -0.00004   0.00136  -0.03122  -0.00255  -1.43249
   D83       -1.06477   0.00000   0.00001  -0.00196  -0.00024  -1.06500
   D84        3.09096   0.00000   0.00000  -0.00242  -0.00031   3.09065
   D85        1.06340  -0.00001  -0.00001  -0.00233  -0.00030   1.06310
   D86        1.06203   0.00000   0.00001  -0.00160  -0.00018   1.06185
   D87       -1.06543   0.00000   0.00000  -0.00206  -0.00025  -1.06568
   D88       -3.09299   0.00000   0.00000  -0.00197  -0.00025  -3.09323
   D89        3.14107   0.00000   0.00001  -0.00115  -0.00014   3.14093
   D90        1.01361   0.00000   0.00000  -0.00161  -0.00021   1.01340
   D91       -1.01395   0.00000  -0.00001  -0.00153  -0.00020  -1.01416
   D92        0.04201   0.00004   0.00024   0.03830   0.00502   0.04703
   D93       -3.09767   0.00003   0.00013   0.03503   0.00450  -3.09317
   D94        2.17083   0.00003   0.00024   0.03927   0.00515   2.17598
   D95       -0.96885   0.00002   0.00014   0.03600   0.00463  -0.96422
   D96       -2.08738   0.00004   0.00026   0.03912   0.00515  -2.08223
   D97        1.05612   0.00003   0.00016   0.03586   0.00464   1.06076
   D98       -3.13952   0.00005   0.00001   0.00294   0.00037  -3.13915
   D99        0.01851  -0.00002  -0.00016  -0.00692  -0.00102   0.01749
   D100       0.00043   0.00006   0.00010   0.00575   0.00081   0.00124
   D101      -3.12473  -0.00001  -0.00007  -0.00411  -0.00058  -3.12530
   D102       3.13874  -0.00001   0.00004  -0.00025   0.00001   3.13875
   D103      -0.00332  -0.00001   0.00004  -0.00087  -0.00007  -0.00339
   D104      -0.00138  -0.00002  -0.00004  -0.00277  -0.00038  -0.00176
   D105       3.13974  -0.00001  -0.00004  -0.00338  -0.00047   3.13928
   D106       0.00067  -0.00008  -0.00012  -0.00671  -0.00096  -0.00029
   D107       3.10993  -0.00004   0.00028  -0.00903  -0.00084   3.10909
   D108       3.12696  -0.00002   0.00003   0.00247   0.00034   3.12730
   D109      -0.04697   0.00002   0.00043   0.00015   0.00045  -0.04651
   D110       0.00188  -0.00003  -0.00004  -0.00136  -0.00021   0.00167
   D111      -3.14132   0.00001   0.00002   0.00364   0.00047  -3.14085
   D112      -3.13925  -0.00004  -0.00003  -0.00075  -0.00012  -3.13937
   D113       0.00074   0.00001   0.00002   0.00426   0.00055   0.00129
   D114      -0.00155   0.00007   0.00010   0.00486   0.00070  -0.00084
   D115      -3.10575   0.00003  -0.00037   0.00752   0.00056  -3.10519
   D116      -3.14149   0.00002   0.00004  -0.00028   0.00001  -3.14148
   D117       0.03749  -0.00002  -0.00043   0.00238  -0.00013   0.03736
   D118      -1.16365  -0.00002   0.00049  -0.03631  -0.00406  -1.16771
   D119       1.03831  -0.00001   0.00065  -0.03436  -0.00365   1.03465
   D120       3.10862   0.00007   0.00088  -0.02264  -0.00196   3.10665
   D121       1.93608   0.00003   0.00101  -0.03928  -0.00390   1.93218
   D122      -2.14516   0.00003   0.00118  -0.03733  -0.00349  -2.14865
   D123      -0.07485   0.00011   0.00140  -0.02562  -0.00180  -0.07665
   D124      -0.53130   0.00003  -0.00069   0.09163   0.01076  -0.52055
   D125       2.44922  -0.00002  -0.00031   0.10805   0.01319   2.46242
   D126      -2.61328   0.00009  -0.00067   0.11051   0.01314  -2.60014
   D127       0.36725   0.00005  -0.00028   0.12694   0.01558   0.38283
   D128       1.54487  -0.00002  -0.00087   0.09723   0.01129   1.55616
   D129      -1.75779  -0.00006  -0.00049   0.11366   0.01373  -1.74406
         Item               Value     Threshold  Converged?
 Maximum Force            0.000248     0.000450     YES
 RMS     Force            0.000044     0.000300     YES
 Maximum Displacement     0.084753     0.001800     NO 
 RMS     Displacement     0.013080     0.001200     NO 
 Predicted change in Energy=-1.566939D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384237   -2.648138    3.075852
      2          6           0       -3.277910   -3.082076    1.587790
      3          6           0       -2.023975   -2.577664    0.931951
      4          6           0       -1.795966   -1.550066    0.031404
      5          7           0       -0.747800   -3.081329    1.227208
      6          6           0        0.192432   -2.378177    0.534493
      7          7           0       -0.411892   -1.426222   -0.206896
      8          6           0       -2.046020    4.208494    2.700645
      9          6           0       -2.350830    4.298705    1.180296
     10          6           0       -1.376553    3.513737    0.343581
     11          6           0       -1.260497    2.155508    0.096087
     12          7           0       -0.294234    4.091012   -0.336055
     13          6           0        0.430938    3.116317   -0.956664
     14          7           0       -0.132844    1.913965   -0.713957
     15          6           0        5.226633    0.279546    2.435482
     16          6           0        5.694608   -0.044699    1.000742
     17          6           0        4.556585   -0.120938    0.018805
     18          6           0        3.195695    0.092517    0.162945
     19          7           0        4.721494   -0.457248   -1.334891
     20          6           0        3.509002   -0.444694   -1.960907
     21          7           0        2.548752   -0.111216   -1.074874
     22         30           0        0.523010    0.057457   -1.246855
     23          1           0       -4.319031   -3.023204    3.505432
     24          1           0       -3.380933   -1.556149    3.171822
     25          1           0       -2.559656   -3.048625    3.679259
     26          1           0       -4.139778   -2.698144    1.031514
     27          1           0       -3.325571   -4.177265    1.517715
     28          1           0       -2.525111   -0.923432   -0.457037
     29          1           0       -0.558191   -3.855406    1.855100
     30          1           0        1.252614   -2.569177    0.581710
     31          1           0       -2.096136    3.171777    3.054010
     32          1           0       -2.782334    4.793212    3.262207
     33          1           0       -1.050870    4.604547    2.935791
     34          1           0       -3.364201    3.925885    0.991349
     35          1           0       -2.345803    5.350662    0.865953
     36          1           0       -1.892506    1.360459    0.455452
     37          1           0       -0.088777    5.084367   -0.364601
     38          1           0        1.318468    3.300822   -1.540632
     39          1           0        4.723088    1.252896    2.484180
     40          1           0        4.546237   -0.489932    2.820763
     41          1           0        6.090265    0.322323    3.106310
     42          1           0        6.239021   -1.000129    1.000668
     43          1           0        6.411342    0.720098    0.668118
     44          1           0        2.659218    0.384122    1.051138
     45          1           0        5.607881   -0.675536   -1.778496
     46          1           0        3.364823   -0.669537   -3.005690
     47          8           0       -0.074068   -0.241324   -3.219278
     48          1           0       -0.296712   -1.117591   -3.591262
     49          1           0       -0.289638    0.472228   -3.851581
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553685   0.000000
     3  C    2.539998   1.502301   0.000000
     4  C    3.605139   2.639233   1.385254   0.000000
     5  N    3.248991   2.555675   1.403382   2.207570   0.000000
     6  C    4.395901   3.694344   2.260582   2.211920   1.363200
     7  N    4.593947   3.765210   2.285083   1.409889   2.215597
     8  C    6.996071   7.477193   7.012896   6.352039   7.549697
     9  C    7.274591   7.449930   6.888611   5.986313   7.552272
    10  C    7.033122   6.976243   6.153902   5.090724   6.683639
    11  C    6.038566   5.807532   4.866671   3.744622   5.382078
    12  N    8.161211   8.003543   7.005076   5.849102   7.354726
    13  C    8.002854   7.658320   6.481889   5.264077   6.676042
    14  N    6.763652   6.336395   5.143940   3.914212   5.394373
    15  C    9.117482   9.184026   7.936975   7.644866   6.960550
    16  C    9.670025   9.490856   8.123864   7.701587   7.125800
    17  C    8.876313   8.521113   7.083299   6.511334   6.193598
    18  C    7.700112   7.349543   5.913222   5.256621   5.172727
    19  N    9.484594   8.911916   7.425368   6.748207   6.585084
    20  C    8.817077   8.100075   6.597881   5.773547   5.936016
    21  N    7.672344   7.061571   5.569610   4.708579   4.998841
    22  Zn   6.424376   5.686727   4.263589   3.097697   4.193795
    23  H    1.095013   2.182831   3.476865   4.539258   4.236434
    24  H    1.096203   2.201868   2.811023   3.517724   3.611245
    25  H    1.097462   2.211617   2.838391   4.016932   3.049007
    26  H    2.180060   1.095292   2.121568   2.794952   3.419159
    27  H    2.183909   1.098462   2.143827   3.383930   2.816092
    28  H    4.024178   3.067209   2.217410   1.078377   3.263746
    29  H    3.306700   2.840135   2.152523   3.189443   1.014591
    30  H    5.265678   4.669144   3.295266   3.261175   2.163475
    31  H    5.960796   6.531238   6.128981   5.614450   6.652560
    32  H    7.467979   8.066563   7.767562   7.186668   8.383851
    33  H    7.620082   8.115478   7.519738   6.846159   7.879327
    34  H    6.896617   7.033826   6.640473   5.776408   7.483464
    35  H    8.363181   8.514749   7.935130   6.972722   8.589680
    36  H    5.016035   4.789327   3.969024   2.942838   4.651392
    37  H    9.082312   8.981826   8.008293   6.861998   8.345464
    38  H    8.877920   8.464933   7.200152   5.975124   7.256876
    39  H    9.016477   9.143930   7.912362   7.508047   7.091974
    40  H    8.222854   8.334069   7.148002   7.009133   6.105864
    41  H    9.929288  10.082586   8.886995   8.669114   7.866067
    42  H    9.981453   9.759671   8.412517   8.111900   7.293722
    43  H   10.634640  10.449111   9.060874   8.539260   8.125069
    44  H    7.058145   6.895796   5.542444   4.962822   4.862933
    45  H   10.407402   9.802070   8.319245   7.671863   7.430798
    46  H    9.297840   8.428897   6.941550   6.052522   6.375565
    47  O    7.508570   6.437575   5.147167   3.904443   5.318908
    48  H    7.505051   6.290415   5.057144   3.944427   5.222777
    49  H    8.203813   7.151895   5.932280   4.629932   6.215447
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349475   0.000000
     8  C    7.286091   6.547839   0.000000
     9  C    7.173980   6.201497   1.553225   0.000000
    10  C    6.100231   5.063279   2.546885   1.505151   0.000000
    11  C    4.780952   3.693335   3.408155   2.637731   1.385463
    12  N    6.545617   5.519999   3.507720   2.563599   1.402343
    13  C    5.698236   4.680510   4.550173   3.701739   2.261770
    14  N    4.481843   3.389960   4.537026   3.767577   2.285709
    15  C    6.001702   6.456374   8.270334   8.668741   7.644483
    16  C    5.994702   6.376232   8.994256   9.144750   7.943277
    17  C    4.940334   5.142030   8.338504   8.282191   6.965521
    18  C    3.906657   3.931671   7.131393   7.034980   5.713390
    19  N    5.262791   5.344430   9.157180   8.886113   7.468077
    20  C    4.578757   4.406060   8.616293   8.167289   6.696902
    21  N    3.644368   3.353810   7.350263   6.967000   5.528139
    22  Zn   3.035587   2.038837   6.278040   5.669056   4.252494
    23  H    5.440206   5.621162   7.623105   7.930348   7.834991
    24  H    4.516655   4.499758   5.935917   6.269497   6.141680
    25  H    4.232380   4.727291   7.340797   7.763484   7.455943
    26  H    4.372351   4.128993   7.407529   7.223459   6.833457
    27  H    4.071828   4.362573   8.564901   8.538503   8.020522
    28  H    3.237970   2.186564   6.044597   5.475577   4.652810
    29  H    2.118878   3.189697   8.243487   8.376063   7.566947
    30  H    1.078284   2.167678   7.829923   7.778875   6.631068
    31  H    6.510568   5.883177   1.096432   2.201281   2.825095
    32  H    8.229124   7.505667   1.095174   2.182908   3.483052
    33  H    7.488021   6.830443   1.096573   2.205719   2.831164
    34  H    7.252554   6.228721   2.176962   1.096183   2.130777
    35  H    8.141711   7.128617   2.181860   1.097931   2.141638
    36  H    4.281426   3.224363   3.629844   3.060841   2.217054
    37  H    7.521769   6.520509   3.740813   2.849711   2.150992
    38  H    6.150213   5.207489   5.489269   4.675785   3.295259
    39  H    6.124770   6.386515   7.389400   7.811361   6.848298
    40  H    5.267649   5.884420   8.096140   8.555214   7.566059
    41  H    6.977921   7.504185   9.025853   9.527498   8.577364
    42  H    6.219130   6.773065   9.932854  10.094327   8.877146
    43  H    6.949245   7.206168   9.371609   9.478629   8.280161
    44  H    3.739284   3.780438   6.283786   6.359341   5.155830
    45  H    6.129925   6.266667  10.124162   9.840660   8.416385
    46  H    5.051377   4.761239   9.253900   8.653011   7.155281
    47  O    4.327581   3.254620   7.663874   6.719506   5.337688
    48  H    4.341680   3.400360   8.427061   7.504893   6.172377
    49  H    5.253079   4.111300   7.744432   6.649077   5.294482
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.206034   0.000000
    13  C    2.211875   1.364207   0.000000
    14  N    1.409296   2.215488   1.349965   0.000000
    15  C    7.146668   7.258696   6.523236   6.427619   0.000000
    16  C    7.350700   7.399821   6.444352   6.382457   1.543571
    17  C    6.247130   6.434042   5.334072   5.164158   2.539622
    18  C    4.911013   5.330719   4.247442   3.894330   3.053540
    19  N    6.682695   6.844112   5.596632   5.438089   3.874757
    20  C    5.808649   6.138190   4.812876   4.514555   4.775250
    21  N    4.584711   5.127099   3.862134   3.379731   4.432419
    22  Zn   3.063693   4.215094   3.073973   2.039792   5.977708
    23  H    6.913561   9.031505   8.953559   7.726774  10.157394
    24  H    5.266193   7.329620   7.307988   6.139304   8.831884
    25  H    6.450577   8.498782   8.272964   7.058121   8.558622
    26  H    5.720422   7.921559   7.658476   6.354033   9.928113
    27  H    6.810989   8.999437   8.569145   7.230280   9.687396
    28  H    3.374177   5.489635   5.030648   3.720184   8.360823
    29  H    6.302258   8.247205   7.582170   6.329820   7.134343
    30  H    5.373473   6.898778   5.946981   4.867937   5.229198
    31  H    3.237345   3.947706   4.740747   4.431047   7.897501
    32  H    4.392924   4.430712   5.562011   5.578507   9.230396
    33  H    3.755749   3.397233   4.422871   4.626301   7.639568
    34  H    2.891590   3.348726   4.342031   4.171037   9.443714
    35  H    3.461155   2.690814   4.003064   4.382258   9.247780
    36  H    1.077349   3.261422   3.236587   2.184100   7.468001
    37  H    3.188005   1.014782   2.119874   3.189896   7.692877
    38  H    3.262155   2.162456   1.078318   2.170961   6.341241
    39  H    6.505458   6.417331   5.808123   5.851937   1.096969
    40  H    6.938326   7.374327   6.649035   6.337726   1.097031
    41  H    8.152038   8.174027   7.506140   7.473611   1.094395
    42  H    8.186519   8.389873   7.383095   7.213359   2.172830
    43  H    7.825902   7.572066   6.644322   6.794250   2.172831
    44  H    4.406143   4.938443   4.057263   3.640274   2.918727
    45  H    7.661820   7.722407   6.469489   6.387072   4.337642
    46  H    6.244637   6.571033   5.209499   4.915303   5.828674
    47  O    4.259585   5.208703   4.080221   3.305353   7.768208
    48  H    5.023804   6.142143   5.039499   4.182830   8.293429
    49  H    4.400010   5.045250   3.986349   3.456570   8.366214
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505028   0.000000
    18  C    2.639185   1.385050   0.000000
    19  N    2.563655   1.404561   2.207672   0.000000
    20  C    3.702463   2.263075   2.213031   1.364621   0.000000
    21  N    3.769484   2.286399   1.411467   2.215435   1.348459
    22  Zn   5.639818   4.231247   3.021922   4.230832   3.110977
    23  H   10.743274   9.967762   8.794944  10.570901   9.889777
    24  H    9.453228   8.660574   7.417781   9.336347   8.663224
    25  H    9.183186   8.521219   7.440115   9.212605   8.684501
    26  H   10.186112   9.126572   7.896289   9.441591   8.516834
    27  H    9.935239   8.990489   7.911596   9.312955   8.529026
    28  H    8.394109   7.142887   5.843300   7.314454   6.237094
    29  H    7.372171   6.593873   5.704485   7.042627   6.537349
    30  H    5.126391   4.150537   3.321979   4.490738   4.008693
    31  H    8.675097   8.019548   6.770788   8.883262   8.345408
    32  H   10.018889   9.408946   8.212112  10.247345   9.710690
    33  H    8.417920   7.891931   6.788255   8.785254   8.382417
    34  H    9.890785   8.947708   7.642852   9.486923   8.663642
    35  H    9.683816   8.848674   7.671409   9.408625   8.709537
    36  H    7.735380   6.631439   5.251955   7.089032   6.186571
    37  H    7.849778   6.987245   5.998719   7.402004   6.786952
    38  H    6.066439   4.962427   4.088933   5.074052   4.359353
    39  H    2.197314   2.827228   3.011235   4.184483   4.910663
    40  H    2.197605   2.826170   3.037632   4.159477   4.893085
    41  H    2.173630   3.475823   4.134579   4.712275   5.738286
    42  H    1.099652   2.137199   3.340283   2.837682   4.066010
    43  H    1.099664   2.137539   3.315033   2.872938   4.085595
    44  H    3.065945   2.218288   1.077834   3.264049   3.237512
    45  H    2.851252   2.154783   3.190257   1.014946   2.119399
    46  H    4.676518   3.296790   3.263370   2.162682   1.078385
    47  O    7.150165   5.651781   4.716168   5.157030   3.803058
    48  H    7.624534   6.130285   5.268334   5.541629   4.194557
    49  H    7.721623   6.230379   5.329930   5.684110   4.341090
                   21         22         23         24         25
    21  N    0.000000
    22  Zn   2.040015   0.000000
    23  H    8.753589   7.451178   0.000000
    24  H    7.435282   6.113035   1.773013   0.000000
    25  H    7.571393   6.589171   1.768124   1.777491   0.000000
    26  H    7.474323   5.875874   2.501613   2.541833   3.103253
    27  H    7.600128   6.355099   2.503964   3.099900   2.555919
    28  H    5.175471   3.298029   4.829943   3.781716   4.650439
    29  H    5.679507   5.108974   4.190474   3.871461   2.825653
    30  H    3.235091   3.282556   6.308527   5.404134   4.935391
    31  H    7.028564   5.920840   6.597184   4.900802   6.268907
    32  H    8.442995   7.326958   7.969753   6.378157   7.856077
    33  H    7.161085   6.375551   8.317929   6.590833   7.835830
    34  H    7.451877   5.923234   7.451318   5.899783   7.517709
    35  H    7.586540   6.380601   8.999006   7.354765   8.860500
    36  H    4.922652   3.229610   5.865740   4.254490   5.502549
    37  H    5.869849   5.140280   9.930000   8.212249   9.412949
    38  H    3.656847   3.352384   9.860905   8.239038   9.088596
    39  H    4.388097   5.743722  10.054248   8.604577   8.542228
    40  H    4.394242   5.747304   9.245497   8.006253   7.601161
    41  H    5.496596   7.072095  10.940992   9.655908   9.301221
    42  H    4.326213   6.232385  11.038077   9.877580   9.422734
    43  H    4.318414   6.227252  11.713393  10.360429  10.185728
    44  H    2.185747   3.154499   8.144286   6.689198   6.776977
    45  H    3.189327   5.164865  11.488038  10.299509  10.105805
    46  H    2.169273   3.420223  10.342924   9.189829   9.243812
    47  O    3.390367   2.082361   8.424980   7.315072   7.851681
    48  H    3.929589   2.747531   8.376960   7.446076   7.855589
    49  H    4.013349   2.759897   9.087337   7.937166   8.617595
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.757021   0.000000
    28  H    2.823568   3.889449   0.000000
    29  H    3.852962   2.806388   4.220335   0.000000
    30  H    5.412657   4.941845   4.249550   2.560258   0.000000
    31  H    6.536278   7.607899   5.411303   7.292733   7.091187
    32  H    7.933415   9.154661   6.824878   9.040208   8.813095
    33  H    8.154564   9.181798   6.651557   8.542917   7.893671
    34  H    6.669400   8.120319   5.130084   8.316745   7.979261
    35  H    8.247972   9.600320   6.414571   9.430041   8.703634
    36  H    4.674863   5.817943   2.539485   5.562793   5.034854
    37  H    8.884100   9.989883   6.483665   9.223175   7.827615
    38  H    8.508583   9.318925   5.813054   8.140297   6.242239
    39  H    9.811797   9.757131   8.119331   7.374442   5.501983
    40  H    9.139173   8.789750   7.806142   6.189839   4.492724
    41  H   10.866545  10.555941   9.406065   7.951158   6.175536
    42  H   10.516828  10.091726   8.884863   7.421910   5.244205
    43  H   11.096963  10.932221   9.155728   8.421315   6.118764
    44  H    7.465058   7.539339   5.555317   5.382534   3.304674
    45  H   10.344271  10.145623   8.243376   7.831668   5.303281
    46  H    8.759755   8.804926   6.422726   7.011924   4.575970
    47  O    6.374574   6.964410   3.755377   6.248622   4.650430
    48  H    6.215896   6.681110   3.850561   6.101382   4.682009
    49  H    6.979932   7.724248   4.297457   7.167060   5.593099
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.772926   0.000000
    33  H    1.777466   1.772035   0.000000
    34  H    2.535989   2.499525   3.097246   0.000000
    35  H    3.097978   2.498668   2.552991   1.755805   0.000000
    36  H    3.174089   4.522551   4.169477   3.005741   4.036795
    37  H    4.401635   4.527003   3.471086   3.729488   2.584442
    38  H    5.725985   6.489304   5.229897   5.359946   4.839461
    39  H    7.106942   8.334898   6.691495   8.647407   8.329439
    40  H    7.588388   9.045133   7.569317   9.242360   9.243053
    41  H    8.668292   9.936608   8.328406  10.336617  10.073264
    42  H    9.544415  10.957290   9.396787  10.792941  10.679415
    43  H    9.169536  10.384760   8.712973  10.292851   9.908020
    44  H    5.864802   7.344344   5.926944   6.987792   7.053443
    45  H    9.874553  11.212118   9.718166  10.456737  10.323239
    46  H    9.016525  10.340005   9.089307   9.076011   9.156619
    47  O    7.422409   8.642390   7.894395   6.776428   7.288361
    48  H    8.111488   9.385411   8.712866   7.473048   8.118118
    49  H    7.631395   8.688522   7.982728   6.695868   7.090985
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.218224   0.000000
    38  H    4.249672   2.558207   0.000000
    39  H    6.920505   6.778625   5.655488   0.000000
    40  H    7.104650   7.918504   6.618917   1.783820   0.000000
    41  H    8.475224   8.538434   7.296271   1.766971   1.767857
    42  H    8.484773   8.884035   7.012005   3.094347   2.537434
    43  H    8.331217   7.897145   6.121771   2.536170   3.094620
    44  H    4.693215   5.625664   4.125775   2.658559   2.730638
    45  H    8.086507   8.223594   5.853807   4.761524   4.723846
    46  H    6.613614   7.211804   4.700820   5.973216   5.947735
    47  O    4.401825   6.042548   4.159784   7.600976   7.608622
    48  H    5.006314   6.994202   5.131887   8.229738   8.059912
    49  H    4.680670   5.785430   3.990919   8.116572   8.296483
                   41         42         43         44         45
    41  H    0.000000
    42  H    2.490931   0.000000
    43  H    2.491204   1.760530   0.000000
    44  H    3.999955   3.838449   3.786558   0.000000
    45  H    5.008966   2.868353   2.929038   4.221885   0.000000
    46  H    6.765232   4.941782   4.970838   4.250403   2.556824
    47  O    8.850411   7.631436   7.622121   5.108668   5.877835
    48  H    9.366125   7.988456   8.155821   5.704782   6.192395
    49  H    9.441287   8.266532   8.086548   5.721903   6.355767
                   46         47         48         49
    46  H    0.000000
    47  O    3.472025   0.000000
    48  H    3.735035   0.977643   0.000000
    49  H    3.921001   0.977463   1.611006   0.000000
 Stoichiometry    C15H26N6OZn(2+)
 Framework group  C1[X(C15H26N6OZn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.372928   -3.117373    1.864907
      2          6           0       -3.924269   -3.440438    0.412918
      3          6           0       -2.567588   -2.879473    0.094105
      4          6           0       -2.167918   -1.786976   -0.657988
      5          7           0       -1.378647   -3.393250    0.634414
      6          6           0       -0.324069   -2.633873    0.222680
      7          7           0       -0.769121   -1.635058   -0.568129
      8          6           0       -3.151211    3.758733    2.279126
      9          6           0       -3.108484    3.957497    0.739264
     10          6           0       -1.952296    3.243592    0.091923
     11          6           0       -1.750680    1.908069   -0.216685
     12          7           0       -0.759200    3.877602   -0.283734
     13          6           0        0.110346    2.956698   -0.790575
     14          7           0       -0.464258    1.735381   -0.765695
     15          6           0        4.087895   -0.082488    3.392135
     16          6           0        4.874186   -0.297189    2.081310
     17          6           0        3.988266   -0.310418    0.864725
     18          6           0        2.625047   -0.118878    0.712049
     19          7           0        4.461413   -0.545483   -0.436685
     20          6           0        3.420776   -0.496785   -1.318101
     21          7           0        2.278107   -0.236641   -0.651037
     22         30           0        0.339420   -0.071912   -1.264239
     23          1           0       -5.371001   -3.530261    2.044987
     24          1           0       -4.417756   -2.035338    2.034766
     25          1           0       -3.695668   -3.554375    2.609736
     26          1           0       -4.648047   -3.023690   -0.295694
     27          1           0       -3.928395   -4.527910    0.257973
     28          1           0       -2.783544   -1.132093   -1.253832
     29          1           0       -1.316360   -4.209656    1.233577
     30          1           0        0.702663   -2.819401    0.494890
     31          1           0       -3.254350    2.698579    2.539122
     32          1           0       -4.008883    4.294948    2.698982
     33          1           0       -2.244310    4.144404    2.760022
     34          1           0       -4.044085    3.591472    0.300752
     35          1           0       -3.058409    5.029638    0.508053
     36          1           0       -2.427844    1.083875   -0.065578
     37          1           0       -0.576725    4.871982   -0.196026
     38          1           0        1.101710    3.190460   -1.144586
     39          1           0        3.562852    0.880668    3.393274
     40          1           0        3.357150   -0.883460    3.559266
     41          1           0        4.777292   -0.082049    4.242095
     42          1           0        5.427671   -1.245706    2.137897
     43          1           0        5.628602    0.495551    1.973231
     44          1           0        1.895702    0.102709    1.474074
     45          1           0        5.429867   -0.723699   -0.682555
     46          1           0        3.520686   -0.645735   -2.381466
     47          8           0        0.208521   -0.230332   -3.336434
     48          1           0        0.096519   -1.078779   -3.809066
     49          1           0        0.123404    0.525830   -3.949956
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1962301      0.1534040      0.1178648
 Standard basis: LANL2DZ (5D, 7F)
 There are   270 symmetry adapted cartesian basis functions of A   symmetry.
 There are   268 symmetry adapted basis functions of A   symmetry.
   268 basis functions,   693 primitive gaussians,   270 cartesian basis functions
    88 alpha electrons       88 beta electrons
       nuclear repulsion energy      2014.7011131329 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12814 LenP2D=   49829.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   268 RedAO= T EigKep=  1.62D-03  NBF=   268
 NBsUse=   268 1.00D-06 EigRej= -1.00D+00 NBFU=   268
 Initial guess from the checkpoint file:  "crystal_high_re_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999    0.001427    0.000019   -0.000935 Ang=   0.20 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1056.09086911     A.U. after    9 cycles
            NFock=  9  Conv=0.45D-08     -V/T= 1.9603
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12814 LenP2D=   49829.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000003358    0.000008131    0.000032231
      3        6          -0.000007243    0.000005913    0.000016514
      4        6           0.000010467    0.000087930   -0.000002148
      5        7          -0.000004708   -0.000073374   -0.000053385
      6        6          -0.000072830    0.000077904    0.000051499
      7        7           0.000095742   -0.000126728    0.000011710
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000004147   -0.000021811    0.000051219
     10        6           0.000074269    0.000001689   -0.000104481
     11        6          -0.000049397   -0.000030344    0.000044003
     12        7           0.000002364    0.000017675    0.000101882
     13        6          -0.000063553   -0.000055780   -0.000023373
     14        7          -0.000025243    0.000067177    0.000064506
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000004071   -0.000011415   -0.000026142
     17        6          -0.000017621   -0.000037059   -0.000007857
     18        6           0.000027284    0.000106912   -0.000030306
     19        7          -0.000007873   -0.000051180    0.000025882
     20        6          -0.000018287    0.000148133   -0.000075919
     21        7          -0.000012744   -0.000228269    0.000130793
     22       30           0.000103342    0.000180201   -0.000039330
     23        1           0.000000183    0.000000096    0.000003995
     24        1           0.000002376   -0.000001570    0.000005784
     25        1           0.000000822    0.000007614    0.000007648
     26        1           0.000004723    0.000002777   -0.000005128
     27        1          -0.000001353   -0.000000815    0.000000796
     28        1           0.000000178   -0.000023206   -0.000021204
     29        1          -0.000010838   -0.000000722   -0.000001498
     30        1          -0.000003834   -0.000000927    0.000004303
     31        1           0.000006693    0.000010943   -0.000008870
     32        1          -0.000005305    0.000007494    0.000006082
     33        1           0.000007701   -0.000012851    0.000024987
     34        1           0.000020753   -0.000034820    0.000022891
     35        1          -0.000038763   -0.000009329   -0.000041452
     36        1          -0.000011134   -0.000000332   -0.000036904
     37        1           0.000018288    0.000001893    0.000005446
     38        1          -0.000000691    0.000024904    0.000008377
     39        1           0.000004893    0.000002706   -0.000001284
     40        1          -0.000000485   -0.000003359   -0.000014093
     41        1           0.000001888    0.000003981   -0.000006525
     42        1           0.000010095    0.000013249   -0.000010508
     43        1          -0.000016045    0.000019992    0.000015085
     44        1          -0.000000466   -0.000019185    0.000004812
     45        1          -0.000001780   -0.000009996   -0.000000672
     46        1          -0.000003676   -0.000005348   -0.000000770
     47        8           0.000057515    0.000067031   -0.000264109
     48        1          -0.000035721   -0.000043913    0.000124102
     49        1          -0.000031813   -0.000077846    0.000037357
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000264109 RMS     0.000051376

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000172645 RMS     0.000029306
 Search for a local minimum.
 Step number  41 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points   19   20   21   22   23
                                                     24   25   26   27   28
                                                     29   30   31   32   33
                                                     35   34   36   38   37
                                                     39   40   41
 ITU=  0  0  0  0  0  0 -1  1  1  0  1  0  0  0  0  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00000   0.00008   0.00075   0.00191   0.00225
     Eigenvalues ---    0.00227   0.00231   0.00266   0.00517   0.00898
     Eigenvalues ---    0.01268   0.01317   0.01435   0.01470   0.01722
     Eigenvalues ---    0.01851   0.01854   0.01864   0.01945   0.01984
     Eigenvalues ---    0.02020   0.02084   0.02214   0.02256   0.02369
     Eigenvalues ---    0.02890   0.03321   0.03877   0.04032   0.04075
     Eigenvalues ---    0.04131   0.04257   0.04637   0.04717   0.05078
     Eigenvalues ---    0.05247   0.05307   0.05332   0.05340   0.05382
     Eigenvalues ---    0.05421   0.05550   0.05566   0.05577   0.05850
     Eigenvalues ---    0.07307   0.08810   0.09315   0.09407   0.09420
     Eigenvalues ---    0.09954   0.10986   0.11418   0.11523   0.12231
     Eigenvalues ---    0.12823   0.12888   0.12926   0.15201   0.15768
     Eigenvalues ---    0.15963   0.15983   0.15993   0.15996   0.15998
     Eigenvalues ---    0.15999   0.16000   0.16002   0.16005   0.16010
     Eigenvalues ---    0.16013   0.16018   0.16023   0.16041   0.16074
     Eigenvalues ---    0.16101   0.16442   0.16928   0.19645   0.21104
     Eigenvalues ---    0.21908   0.22696   0.22771   0.22926   0.23322
     Eigenvalues ---    0.23511   0.23972   0.24656   0.24840   0.25164
     Eigenvalues ---    0.26535   0.27290   0.27422   0.28036   0.31861
     Eigenvalues ---    0.32045   0.32192   0.33712   0.33715   0.33735
     Eigenvalues ---    0.33767   0.33842   0.33922   0.34020   0.34026
     Eigenvalues ---    0.34094   0.34108   0.34156   0.34227   0.34249
     Eigenvalues ---    0.34344   0.34633   0.35743   0.36124   0.36198
     Eigenvalues ---    0.36335   0.36350   0.36406   0.38096   0.39185
     Eigenvalues ---    0.40036   0.42537   0.42838   0.43118   0.44810
     Eigenvalues ---    0.45415   0.45502   0.45526   0.45579   0.46301
     Eigenvalues ---    0.47899   0.49349   0.49854   0.51664   0.53214
     Eigenvalues ---    0.54430   0.54994   0.562971000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-1.30138781D-04 EMin= 1.27886333D-06
 Quartic linear search produced a step of  0.41253.
 Iteration  1 RMS(Cart)=  0.21135861 RMS(Int)=  0.01748958
 Iteration  2 RMS(Cart)=  0.03730659 RMS(Int)=  0.00095489
 Iteration  3 RMS(Cart)=  0.00114413 RMS(Int)=  0.00081708
 New curvilinear step failed, DQL= 3.16D-04 SP=-5.29D-03.
 ITry= 1 IFail=1 DXMaxC= 1.05D+00 DCOld= 1.00D+10 DXMaxT= 9.02D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.19514397 RMS(Int)=  0.01426879
 Iteration  2 RMS(Cart)=  0.02894667 RMS(Int)=  0.00072093
 Iteration  3 RMS(Cart)=  0.00069940 RMS(Int)=  0.00066667
 New curvilinear step failed, DQL= 3.22D-04 SP=-2.50D-03.
 ITry= 2 IFail=1 DXMaxC= 9.44D-01 DCOld= 1.00D+10 DXMaxT= 9.02D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.17780449 RMS(Int)=  0.01135278
 Iteration  2 RMS(Cart)=  0.02183766 RMS(Int)=  0.00054765
 Iteration  3 RMS(Cart)=  0.00038731 RMS(Int)=  0.00053125
 New curvilinear step failed, DQL= 3.32D-04 SP=-1.03D-03.
 ITry= 3 IFail=1 DXMaxC= 8.41D-01 DCOld= 1.00D+10 DXMaxT= 9.02D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.15864965 RMS(Int)=  0.00889401
 Iteration  2 RMS(Cart)=  0.01629814 RMS(Int)=  0.00041544
 Iteration  3 RMS(Cart)=  0.00019278 RMS(Int)=  0.00041103
 New curvilinear step failed, DQL= 3.13D-04 SP=-4.37D-04.
 ITry= 4 IFail=1 DXMaxC= 7.38D-01 DCOld= 1.00D+10 DXMaxT= 9.02D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.13820632 RMS(Int)=  0.00672031
 Iteration  2 RMS(Cart)=  0.01179833 RMS(Int)=  0.00030702
 Iteration  3 RMS(Cart)=  0.00007857 RMS(Int)=  0.00030611
 New curvilinear step failed, DQL= 2.71D-04 SP=-1.62D-04.
 ITry= 5 IFail=1 DXMaxC= 6.36D-01 DCOld= 1.00D+10 DXMaxT= 9.02D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11700075 RMS(Int)=  0.00480682
 Iteration  2 RMS(Cart)=  0.00811848 RMS(Int)=  0.00021664
 Iteration  3 RMS(Cart)=  0.00001659 RMS(Int)=  0.00021658
 New curvilinear step failed, DQL= 2.21D-04 SP=-2.89D-05.
 ITry= 6 IFail=1 DXMaxC= 5.38D-01 DCOld= 1.00D+10 DXMaxT= 9.02D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09513326 RMS(Int)=  0.00318163
 Iteration  2 RMS(Cart)=  0.00519656 RMS(Int)=  0.00014257
 New curvilinear step failed, DQL= 1.18D-04 SP=-6.08D-02.
 ITry= 7 IFail=1 DXMaxC= 4.39D-01 DCOld= 1.00D+10 DXMaxT= 9.02D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07271950 RMS(Int)=  0.00187056
 Iteration  2 RMS(Cart)=  0.00297341 RMS(Int)=  0.00008417
 New curvilinear step failed, DQL= 3.75D-05 SP=-1.56D-01.
 ITry= 8 IFail=1 DXMaxC= 3.38D-01 DCOld= 1.00D+10 DXMaxT= 9.02D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04989673 RMS(Int)=  0.00089577
 Iteration  2 RMS(Cart)=  0.00139670 RMS(Int)=  0.00004133
 New curvilinear step failed, DQL= 8.20D-06 SP=-2.25D-01.
 ITry= 9 IFail=1 DXMaxC= 2.37D-01 DCOld= 1.00D+10 DXMaxT= 9.02D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02687045 RMS(Int)=  0.00027443
 Iteration  2 RMS(Cart)=  0.00042444 RMS(Int)=  0.00001413
 New curvilinear step failed, DQL= 7.90D-07 SP=-2.77D-01.
 ITry=10 IFail=1 DXMaxC= 1.34D-01 DCOld= 1.00D+10 DXMaxT= 9.02D-01 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.04747872 RMS(Int)=  0.04146686 XScale=  4.99418983
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.04748629 RMS(Int)=  0.03131904 XScale=  2.48825496
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.04758755 RMS(Int)=  0.02175677 XScale=  1.65160402
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.04803515 RMS(Int)=  0.01357170 XScale=  1.23436378
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.05001246 RMS(Int)=  0.00749600 XScale=  0.98477008
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.01000249 RMS(Int)=  0.01170448 XScale=  1.17598157
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.01009096 RMS(Int)=  0.00976307 XScale=  1.12300383
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.01021701 RMS(Int)=  0.00765190 XScale=  1.07475436
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.01042558 RMS(Int)=  0.00515953 XScale=  1.03069828
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.01096937 RMS(Int)=  0.00179964 XScale=  0.99065803
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00219387 RMS(Int)=  0.00440411 XScale=  1.02286479
 RedQX1 iteration     3 Try  2 RMS(Cart)=  0.00220836 RMS(Int)=  0.00358741 XScale=  1.01529803
 RedQX1 iteration     3 Try  3 RMS(Cart)=  0.00222898 RMS(Int)=  0.00269197 XScale=  1.00810277
 RedQX1 iteration     3 Try  4 RMS(Cart)=  0.00226590 RMS(Int)=  0.00170119 XScale=  1.00154047
 RedQX1 iteration     3 Try  5 RMS(Cart)=  0.00238446 RMS(Int)=  0.00081820 XScale=  0.99660579
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00047689 RMS(Int)=  0.00146368 XScale=  1.00060746
 RedQX1 iteration     4 Try  2 RMS(Cart)=  0.00048045 RMS(Int)=  0.00123154 XScale=  0.99979234
 RedQX1 iteration     4 Try  3 RMS(Cart)=  0.00048616 RMS(Int)=  0.00101671 XScale=  0.99915060
 RedQX1 iteration     4 Try  4 RMS(Cart)=  0.00049739 RMS(Int)=  0.00084650 XScale=  0.99880009
 RedQX1 iteration     5 Try  1 RMS(Cart)=  0.00019895 RMS(Int)=  0.00093894 XScale=  0.99901510
 RedQX1 iteration     5 Try  2 RMS(Cart)=  0.00020098 RMS(Int)=  0.00087168 XScale=  0.99894451
 RedQX1 iteration     6 Try  1 RMS(Cart)=  0.00016078 RMS(Int)=  0.00088395 XScale=  0.99895915
 RedQX1 iteration     7 Try  1 RMS(Cart)=  0.00003216 RMS(Int)=  0.00092723 XScale=  0.99900425
 RedQX1 iteration     7 Try  2 RMS(Cart)=  0.00003220 RMS(Int)=  0.00091582 XScale=  0.99899519
 RedQX1 iteration     8 Try  1 RMS(Cart)=  0.00003091 RMS(Int)=  0.00091627 XScale=  0.99899555
 RedQX1 iteration     9 Try  1 RMS(Cart)=  0.00000618 RMS(Int)=  0.00092501 XScale=  0.99900252
 RedQX1 iteration     9 Try  2 RMS(Cart)=  0.00000618 RMS(Int)=  0.00092280 XScale=  0.99900086
 RedQX1 iteration     9 Try  3 RMS(Cart)=  0.00000619 RMS(Int)=  0.00092061 XScale=  0.99899927
 RedQX1 iteration    10 Try  1 RMS(Cart)=  0.00000609 RMS(Int)=  0.00092064 XScale=  0.99899930
 RedQX1 iteration    11 Try  1 RMS(Cart)=  0.00000122 RMS(Int)=  0.00092237 XScale=  0.99900055
 RedQX1 iteration    11 Try  2 RMS(Cart)=  0.00000122 RMS(Int)=  0.00092194 XScale=  0.99900024
 RedQX1 iteration    11 Try  3 RMS(Cart)=  0.00000122 RMS(Int)=  0.00092151 XScale=  0.99899993
 RedQX1 iteration    12 Try  1 RMS(Cart)=  0.00000121 RMS(Int)=  0.00092151 XScale=  0.99899993
 RedQX1 iteration    13 Try  1 RMS(Cart)=  0.00000024 RMS(Int)=  0.00092185 XScale=  0.99900018
 RedQX1 iteration    13 Try  2 RMS(Cart)=  0.00000024 RMS(Int)=  0.00092177 XScale=  0.99900012
 RedQX1 iteration    13 Try  3 RMS(Cart)=  0.00000024 RMS(Int)=  0.00092168 XScale=  0.99900005
 RedQX1 iteration    13 Try  4 RMS(Cart)=  0.00000024 RMS(Int)=  0.00092159 XScale=  0.99899999
 RedQX1 iteration    14 Try  1 RMS(Cart)=  0.00000024 RMS(Int)=  0.00092159 XScale=  0.99899999
 RedQX1 iteration    15 Try  1 RMS(Cart)=  0.00000005 RMS(Int)=  0.00092166 XScale=  0.99900004
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00006537 RMS(Int)=  0.00009530 XScale=  5.03365760
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00006549 RMS(Int)=  0.00007263 XScale=  2.51996425
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00006569 RMS(Int)=  0.00005057 XScale=  1.68219659
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00006612 RMS(Int)=  0.00003032 XScale=  1.26340546
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00006737 RMS(Int)=  0.00001881 XScale=  1.01209250
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000627 RMS(Int)=  0.00001863 XScale=  1.01242636
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39528   0.00000   0.00000   0.00000   0.00005  -6.39523
    Y1       -5.00426   0.00003   0.00000   0.00000   0.00000  -5.00426
    Z1        5.81252   0.00001   0.00000   0.00000   0.00000   5.81251
    X8       -3.86642  -0.00001   0.00000   0.00000  -0.00002  -3.86643
    Y8        7.95290  -0.00006   0.00000   0.00000   0.00003   7.95293
    Z8        5.10348   0.00005   0.00000   0.00000   0.00000   5.10348
   X15        9.87691   0.00003   0.00000   0.00000  -0.00003   9.87687
   Y15        0.52826   0.00001   0.00000   0.00000  -0.00003   0.52824
   Z15        4.60239  -0.00003   0.00000   0.00000   0.00000   4.60240
    R1        2.93604   0.00000   0.00004  -0.00053  -0.00023   2.93581
    R2        2.06928   0.00000  -0.00001  -0.00114  -0.00108   2.06819
    R3        2.07152   0.00000  -0.00003   0.00015   0.00023   2.07175
    R4        2.07390   0.00000   0.00002   0.00107   0.00122   2.07512
    R5        2.83894   0.00001   0.00004   0.00068   0.00038   2.83932
    R6        2.06980   0.00000   0.00000   0.00065   0.00075   2.07055
    R7        2.07579   0.00000  -0.00001  -0.00063  -0.00056   2.07523
    R8        2.61775   0.00004   0.00000  -0.00215  -0.00268   2.61507
    R9        2.65201  -0.00002  -0.00009   0.00629   0.00657   2.65858
   R10        2.66430   0.00001   0.00002   0.00271   0.00233   2.66663
   R11        2.03784   0.00000  -0.00001  -0.00002   0.00008   2.03792
   R12        2.57607   0.00001   0.00008  -0.00153  -0.00129   2.57478
   R13        1.91730   0.00000   0.00001  -0.00013   0.00001   1.91731
   R14        2.55014  -0.00003  -0.00001  -0.00165  -0.00148   2.54866
   R15        2.03766   0.00000   0.00000  -0.00005   0.00004   2.03770
   R16        3.85284   0.00006   0.00021   0.01734   0.01708   3.86992
   R17        2.93517  -0.00003   0.00011  -0.00507  -0.00253   2.93264
   R18        2.07196  -0.00001  -0.00009   0.00038   0.00278   2.07473
   R19        2.06958   0.00001   0.00008   0.00093   0.00144   2.07102
   R20        2.07222   0.00001   0.00000   0.00009   0.00277   2.07500
   R21        2.84432   0.00000  -0.00016  -0.00616  -0.00722   2.83710
   R22        2.07149  -0.00001  -0.00007   0.00229   0.00466   2.07615
   R23        2.07479   0.00000   0.00000   0.00245   0.00469   2.07948
   R24        2.61815   0.00000  -0.00019   0.00081  -0.00021   2.61794
   R25        2.65004  -0.00006   0.00009   0.00128   0.00287   2.65291
   R26        2.66318   0.00000   0.00001   0.00048  -0.00002   2.66316
   R27        2.03589  -0.00001  -0.00001  -0.00120   0.00003   2.03592
   R28        2.57798  -0.00001  -0.00003  -0.00165  -0.00138   2.57660
   R29        1.91766   0.00001   0.00000  -0.00022   0.00043   1.91809
   R30        2.55106  -0.00003  -0.00005   0.00051   0.00164   2.55270
   R31        2.03773   0.00000   0.00001  -0.00032   0.00051   2.03824
   R32        3.85465   0.00005   0.00023   0.01554   0.01477   3.86942
   R33        2.91693   0.00001   0.00002   0.00299   0.00521   2.92214
   R34        2.07297   0.00000  -0.00004  -0.00130   0.00041   2.07338
   R35        2.07309   0.00000   0.00000  -0.00045   0.00142   2.07451
   R36        2.06811   0.00000   0.00002   0.00077   0.00094   2.06904
   R37        2.84409  -0.00003  -0.00003   0.00032  -0.00029   2.84380
   R38        2.07804  -0.00001  -0.00001  -0.00083   0.00098   2.07902
   R39        2.07806   0.00000   0.00001  -0.00038   0.00154   2.07961
   R40        2.61736  -0.00004  -0.00007  -0.00139  -0.00277   2.61459
   R41        2.65424   0.00000   0.00000   0.00249   0.00307   2.65730
   R42        2.66729  -0.00004   0.00000  -0.00396  -0.00514   2.66214
   R43        2.03681   0.00000   0.00000  -0.00100  -0.00068   2.03613
   R44        2.57876   0.00001  -0.00001   0.00109   0.00213   2.58089
   R45        1.91797   0.00000   0.00000  -0.00017   0.00011   1.91808
   R46        2.54822  -0.00001   0.00002  -0.00027   0.00028   2.54850
   R47        2.03785   0.00000   0.00000  -0.00025  -0.00023   2.03763
   R48        3.85507  -0.00005  -0.00018  -0.01230  -0.01343   3.84164
   R49        3.93509   0.00011   0.00023   0.06219   0.06248   3.99757
   R50        1.84748   0.00000   0.00005  -0.00042   0.00053   1.84800
   R51        1.84714  -0.00007  -0.00005  -0.00250  -0.00102   1.84612
    A1        1.91611   0.00000   0.00001  -0.00166  -0.00169   1.91442
    A2        1.94107   0.00000   0.00002  -0.00034  -0.00026   1.94081
    A3        1.95331   0.00001  -0.00006   0.00182   0.00173   1.95505
    A4        1.88539   0.00000   0.00001   0.00180   0.00177   1.88716
    A5        1.87625  -0.00001  -0.00001  -0.00172  -0.00166   1.87459
    A6        1.88927  -0.00001   0.00003   0.00009   0.00010   1.88937
    A7        1.96217   0.00003  -0.00010   0.00235   0.00125   1.96343
    A8        1.91206   0.00000   0.00001  -0.00164  -0.00159   1.91047
    A9        1.91409  -0.00002  -0.00004   0.00044   0.00094   1.91503
   A10        1.89376  -0.00001  -0.00005   0.00300   0.00330   1.89706
   A11        1.92104  -0.00001   0.00015  -0.00540  -0.00498   1.91606
   A12        1.85766   0.00000   0.00004   0.00121   0.00110   1.85876
   A13        2.30535   0.00004  -0.00029   0.00801   0.00691   2.31227
   A14        2.14918  -0.00003   0.00027  -0.00632  -0.00557   2.14361
   A15        1.82691  -0.00001  -0.00001  -0.00047  -0.00037   1.82655
   A16        1.91413   0.00000   0.00003   0.00041   0.00033   1.91446
   A17        2.23220   0.00000  -0.00006   0.00107   0.00107   2.23326
   A18        2.13669   0.00000   0.00002  -0.00144  -0.00136   2.13533
   A19        1.91259   0.00000   0.00001  -0.00138  -0.00148   1.91110
   A20        2.18213  -0.00001   0.00006  -0.00210  -0.00195   2.18018
   A21        2.18844   0.00001  -0.00007   0.00358   0.00345   2.19189
   A22        1.91152   0.00003   0.00000   0.00181   0.00133   1.91285
   A23        2.17066  -0.00002  -0.00007   0.00041   0.00036   2.17101
   A24        2.20101  -0.00001   0.00007  -0.00229  -0.00212   2.19888
   A25        1.85959  -0.00001  -0.00004  -0.00016   0.00010   1.85969
   A26        2.21465  -0.00010  -0.00028  -0.03637  -0.03788   2.17678
   A27        2.19966   0.00011   0.00016   0.03551   0.03649   2.23615
   A28        1.94058  -0.00001   0.00000   0.00594   0.00668   1.94725
   A29        1.91661   0.00000  -0.00006  -0.00404  -0.00515   1.91146
   A30        1.94659   0.00004   0.00010   0.00369   0.00386   1.95046
   A31        1.88477   0.00000   0.00010  -0.00246  -0.00264   1.88213
   A32        1.89007  -0.00002  -0.00003   0.00139   0.00131   1.89138
   A33        1.88321  -0.00001  -0.00011  -0.00497  -0.00458   1.87863
   A34        1.96797   0.00004  -0.00008   0.00134  -0.00235   1.96562
   A35        1.90751   0.00000   0.00009   0.00299   0.00389   1.91140
   A36        1.91239  -0.00001   0.00012   0.00195   0.00377   1.91616
   A37        1.90202  -0.00003  -0.00022  -0.00792  -0.00711   1.89492
   A38        1.91512  -0.00002   0.00010   0.00437   0.00503   1.92015
   A39        1.85537   0.00000  -0.00001  -0.00305  -0.00338   1.85199
   A40        2.29802  -0.00001  -0.00006  -0.00163  -0.00379   2.29422
   A41        2.15833  -0.00004  -0.00003   0.00232   0.00327   2.16160
   A42        1.82589   0.00004   0.00007   0.00067   0.00138   1.82727
   A43        1.91530  -0.00004   0.00001  -0.00080  -0.00128   1.91402
   A44        2.23285   0.00003  -0.00006  -0.00386  -0.00407   2.22878
   A45        2.13488   0.00001   0.00006   0.00401   0.00400   2.13889
   A46        1.91412  -0.00003  -0.00011  -0.00094  -0.00151   1.91262
   A47        2.18078   0.00002   0.00012   0.00135   0.00199   2.18277
   A48        2.18826   0.00000  -0.00001  -0.00040  -0.00048   2.18779
   A49        1.90982   0.00002   0.00006   0.00132   0.00058   1.91040
   A50        2.16716  -0.00004  -0.00009   0.00035   0.00036   2.16752
   A51        2.20619   0.00002   0.00004  -0.00170  -0.00099   2.20520
   A52        1.85965   0.00000  -0.00003  -0.00026   0.00060   1.86025
   A53        2.16933  -0.00001  -0.00031  -0.01062  -0.01379   2.15554
   A54        2.25155   0.00001   0.00030   0.01251   0.01451   2.26605
   A55        1.94639   0.00000   0.00003   0.00165   0.00209   1.94848
   A56        1.94672  -0.00002  -0.00003  -0.00317  -0.00301   1.94372
   A57        1.91634   0.00000  -0.00004   0.00006  -0.00064   1.91571
   A58        1.89873   0.00001   0.00002   0.00183   0.00191   1.90064
   A59        1.87585   0.00000  -0.00003  -0.00173  -0.00190   1.87395
   A60        1.87714   0.00001   0.00005   0.00142   0.00158   1.87872
   A61        1.96907  -0.00004   0.00000  -0.00302  -0.00575   1.96333
   A62        1.90993   0.00001   0.00004   0.00272   0.00402   1.91395
   A63        1.90992   0.00001  -0.00004  -0.00259  -0.00200   1.90792
   A64        1.90741   0.00002   0.00000   0.00354   0.00403   1.91144
   A65        1.90786   0.00001   0.00001  -0.00037   0.00029   1.90815
   A66        1.85622   0.00000   0.00000  -0.00010  -0.00028   1.85594
   A67        2.30131  -0.00006  -0.00004  -0.00209  -0.00476   2.29655
   A68        2.15575   0.00004   0.00001   0.00277   0.00529   2.16104
   A69        1.82612   0.00001   0.00002  -0.00067  -0.00054   1.82558
   A70        1.91436  -0.00001  -0.00002   0.00141   0.00195   1.91630
   A71        2.23510   0.00000   0.00001   0.00039   0.00021   2.23531
   A72        2.13363   0.00001   0.00002  -0.00188  -0.00226   2.13137
   A73        1.91305  -0.00001   0.00001  -0.00108  -0.00158   1.91147
   A74        2.18374   0.00001   0.00002  -0.00087  -0.00060   2.18314
   A75        2.18639   0.00000  -0.00003   0.00195   0.00218   2.18858
   A76        1.91088  -0.00003  -0.00005  -0.00060  -0.00120   1.90968
   A77        2.16679   0.00002   0.00000   0.00316   0.00336   2.17015
   A78        2.20552   0.00001   0.00005  -0.00255  -0.00219   2.20333
   A79        1.86036   0.00003   0.00004   0.00097   0.00118   1.86154
   A80        2.11430   0.00002   0.00002   0.00835   0.00370   2.11801
   A81        2.30795  -0.00005  -0.00006  -0.00781  -0.00437   2.30358
   A82        1.96235  -0.00004  -0.00071  -0.06174  -0.06356   1.89879
   A83        1.93068  -0.00001   0.00083  -0.00678  -0.00464   1.92605
   A84        1.82064  -0.00006  -0.00085   0.00017  -0.00052   1.82012
   A85        1.95251   0.00004   0.00062   0.04341   0.04150   1.99401
   A86        1.86069   0.00008   0.00052   0.01524   0.01640   1.87710
   A87        1.93127  -0.00001  -0.00054   0.00802   0.00767   1.93894
   A88        2.15832  -0.00017  -0.00138  -0.03460  -0.03737   2.12096
   A89        2.17879   0.00011   0.00156   0.02208   0.02239   2.20118
   A90        1.93687   0.00005  -0.00006   0.00180   0.00116   1.93803
    D1        3.12485   0.00000  -0.00015   0.01465   0.01438   3.13923
    D2        1.01781   0.00000  -0.00003   0.01043   0.01048   1.02828
    D3       -1.01507   0.00000  -0.00006   0.00966   0.00952  -1.00555
    D4        1.03923   0.00000  -0.00019   0.01370   0.01343   1.05266
    D5       -1.06782   0.00000  -0.00006   0.00948   0.00953  -1.05829
    D6       -3.10070   0.00000  -0.00009   0.00871   0.00857  -3.09213
    D7       -1.07634   0.00000  -0.00020   0.01256   0.01227  -1.06407
    D8        3.09980   0.00000  -0.00008   0.00834   0.00837   3.10817
    D9        1.06692   0.00000  -0.00010   0.00757   0.00742   1.07434
   D10       -1.82277  -0.00002   0.00116  -0.03920  -0.03750  -1.86028
   D11        1.24523  -0.00001   0.00055  -0.01362  -0.01277   1.23246
   D12        0.29476   0.00000   0.00107  -0.03768  -0.03642   0.25834
   D13       -2.92041   0.00000   0.00046  -0.01210  -0.01170  -2.93211
   D14        2.32106  -0.00001   0.00117  -0.03750  -0.03598   2.28509
   D15       -0.89411   0.00000   0.00056  -0.01192  -0.01125  -0.90536
   D16        3.07045   0.00000  -0.00090   0.03610   0.03452   3.10497
   D17       -0.09104  -0.00002  -0.00134   0.03839   0.03699  -0.05404
   D18       -0.00746  -0.00001  -0.00039   0.01423   0.01327   0.00581
   D19        3.11423  -0.00003  -0.00082   0.01652   0.01575   3.12998
   D20       -3.08158   0.00002   0.00067  -0.02047  -0.01915  -3.10073
   D21        0.06778  -0.00001   0.00082  -0.03364  -0.03245   0.03532
   D22        0.00358   0.00003   0.00018  -0.00045   0.00004   0.00363
   D23       -3.13025   0.00000   0.00034  -0.01362  -0.01326   3.13968
   D24        0.00870  -0.00002   0.00045  -0.02291  -0.02186  -0.01316
   D25       -2.99312  -0.00002   0.00162  -0.01897  -0.01653  -3.00965
   D26       -3.11429   0.00000   0.00086  -0.02509  -0.02420  -3.13849
   D27        0.16707   0.00000   0.00203  -0.02114  -0.01887   0.14820
   D28        0.00177  -0.00004   0.00009  -0.01408  -0.01394  -0.01217
   D29       -3.13701  -0.00001  -0.00028   0.01423   0.01349  -3.12351
   D30        3.13557  -0.00002  -0.00006  -0.00089  -0.00056   3.13501
   D31       -0.00321   0.00001  -0.00043   0.02743   0.02688   0.02366
   D32       -0.00631   0.00003  -0.00033   0.02236   0.02164   0.01533
   D33        2.99706   0.00002  -0.00153   0.01107   0.00821   3.00528
   D34        3.13241   0.00001   0.00005  -0.00657  -0.00633   3.12608
   D35       -0.14740  -0.00001  -0.00115  -0.01786  -0.01976  -0.16716
   D36        0.81145   0.00000  -0.00210   0.02437   0.02289   0.83434
   D37        3.00830   0.00002  -0.00118   0.02945   0.02661   3.03490
   D38       -1.19778  -0.00003  -0.00188   0.03561   0.03304  -1.16475
   D39       -2.16425   0.00001  -0.00068   0.03340   0.03410  -2.13015
   D40        0.03260   0.00002   0.00024   0.03848   0.03781   0.07041
   D41        2.10970  -0.00003  -0.00047   0.04464   0.04424   2.15394
   D42       -1.05489   0.00000   0.00020   0.03277   0.03277  -1.02212
   D43        1.06330   0.00000  -0.00006   0.02569   0.02490   1.08821
   D44        3.08986   0.00000   0.00005   0.02482   0.02519   3.11505
   D45       -3.13975   0.00000   0.00012   0.03470   0.03519  -3.10456
   D46       -1.02156   0.00000  -0.00015   0.02761   0.02733  -0.99423
   D47        1.00500   0.00000  -0.00004   0.02674   0.02762   1.03261
   D48        1.05669  -0.00001   0.00023   0.04121   0.04184   1.09853
   D49       -3.10830  -0.00001  -0.00003   0.03413   0.03397  -3.07432
   D50       -1.08174  -0.00001   0.00007   0.03326   0.03426  -1.04748
   D51        1.34284   0.00006   0.00920   0.14180   0.15085   1.49369
   D52       -1.74419   0.00006   0.00992   0.10300   0.11332  -1.63087
   D53       -0.77846   0.00004   0.00929   0.14269   0.15243  -0.62604
   D54        2.41769   0.00004   0.01001   0.10389   0.11490   2.53259
   D55       -2.80344   0.00006   0.00937   0.14841   0.15773  -2.64571
   D56        0.39272   0.00006   0.01009   0.10960   0.12020   0.51292
   D57       -3.09361  -0.00001   0.00023  -0.01823  -0.01654  -3.11015
   D58        0.02883   0.00002   0.00116  -0.05709  -0.05576  -0.02693
   D59        0.00106  -0.00001  -0.00039   0.01520   0.01576   0.01681
   D60        3.12350   0.00001   0.00054  -0.02366  -0.02346   3.10003
   D61        3.09810   0.00001  -0.00050   0.02476   0.02325   3.12135
   D62       -0.05017   0.00001  -0.00057   0.02605   0.02505  -0.02513
   D63       -0.00138   0.00002   0.00005  -0.00511  -0.00566  -0.00704
   D64        3.13353   0.00001  -0.00001  -0.00382  -0.00387   3.12967
   D65       -0.00037   0.00001   0.00059  -0.01989  -0.02026  -0.02062
   D66        3.06897   0.00001   0.00013   0.00289   0.00119   3.07016
   D67       -3.12408  -0.00002  -0.00028   0.01647   0.01666  -3.10743
   D68       -0.05475  -0.00001  -0.00074   0.03925   0.03810  -0.01665
   D69        0.00121  -0.00001   0.00032  -0.00726  -0.00693  -0.00572
   D70       -3.13388  -0.00001  -0.00032  -0.00224  -0.00192  -3.13580
   D71       -3.13367  -0.00001   0.00039  -0.00857  -0.00874   3.14078
   D72        0.01443   0.00000  -0.00025  -0.00354  -0.00374   0.01069
   D73       -0.00052   0.00000  -0.00055   0.01636   0.01640   0.01588
   D74       -3.06528   0.00000  -0.00003  -0.00652  -0.00525  -3.07053
   D75        3.13439   0.00000   0.00011   0.01121   0.01127  -3.13753
   D76        0.06963  -0.00001   0.00063  -0.01167  -0.01038   0.05925
   D77       -0.18656   0.00001   0.00061   0.11706   0.11761  -0.06894
   D78       -2.37152   0.00003  -0.00042   0.14018   0.14193  -2.22959
   D79        1.79828  -0.00003  -0.00046   0.09481   0.09444   1.89272
   D80        2.86587   0.00002   0.00002   0.14427   0.14335   3.00922
   D81        0.68090   0.00003  -0.00101   0.16740   0.16767   0.84857
   D82       -1.43249  -0.00003  -0.00105   0.12203   0.12018  -1.31231
   D83       -1.06500   0.00000  -0.00010  -0.00686  -0.00717  -1.07218
   D84        3.09065   0.00000  -0.00013  -0.01128  -0.01129   3.07936
   D85        1.06310   0.00000  -0.00012  -0.01123  -0.01209   1.05100
   D86        1.06185   0.00000  -0.00007  -0.00558  -0.00536   1.05649
   D87       -1.06568   0.00000  -0.00010  -0.01000  -0.00948  -1.07516
   D88       -3.09323   0.00000  -0.00010  -0.00995  -0.01028  -3.10352
   D89        3.14093   0.00000  -0.00006  -0.00577  -0.00570   3.13523
   D90        1.01340   0.00000  -0.00009  -0.01020  -0.00982   1.00358
   D91       -1.01416   0.00000  -0.00008  -0.01014  -0.01063  -1.02478
   D92        0.04703   0.00003   0.00207   0.15731   0.15931   0.20634
   D93       -3.09317   0.00002   0.00186   0.14978   0.15137  -2.94180
   D94        2.17598   0.00002   0.00212   0.16127   0.16343   2.33940
   D95       -0.96422   0.00002   0.00191   0.15373   0.15549  -0.80873
   D96       -2.08223   0.00003   0.00212   0.16293   0.16552  -1.91671
   D97        1.06076   0.00003   0.00191   0.15539   0.15758   1.21834
   D98       -3.13915   0.00002   0.00015  -0.02702  -0.02724   3.11679
   D99        0.01749  -0.00001  -0.00042  -0.02039  -0.02079  -0.00330
   D100       0.00124   0.00002   0.00034  -0.02052  -0.02042  -0.01918
   D101      -3.12530  -0.00001  -0.00024  -0.01390  -0.01397  -3.13928
   D102       3.13875   0.00000   0.00001   0.02204   0.02243  -3.12201
   D103      -0.00339   0.00000  -0.00003   0.02508   0.02521   0.02181
   D104      -0.00176   0.00000  -0.00016   0.01624   0.01629   0.01453
   D105       3.13928   0.00000  -0.00019   0.01928   0.01907  -3.12484
   D106      -0.00029  -0.00003  -0.00040   0.01762   0.01739   0.01710
   D107       3.10909  -0.00001  -0.00035   0.05967   0.05996  -3.11414
   D108       3.12730  -0.00001   0.00014   0.01147   0.01141   3.13871
   D109      -0.04651   0.00002   0.00019   0.05353   0.05398   0.00747
   D110       0.00167  -0.00002  -0.00009  -0.00584  -0.00606  -0.00440
   D111      -3.14085   0.00000   0.00019   0.00223   0.00227  -3.13858
   D112      -3.13937  -0.00002  -0.00005  -0.00888  -0.00885   3.13496
   D113       0.00129   0.00000   0.00023  -0.00082  -0.00052   0.00077
   D114      -0.00084   0.00004   0.00029  -0.00702  -0.00672  -0.00757
   D115      -3.10519   0.00001   0.00023  -0.05610  -0.05586   3.12214
   D116      -3.14148   0.00001   0.00000  -0.01531  -0.01526   3.12644
   D117       0.03736  -0.00002  -0.00006  -0.06439  -0.06440  -0.02704
   D118      -1.16771   0.00000  -0.00167   0.08351   0.08244  -1.08527
   D119       1.03465  -0.00003  -0.00151   0.02986   0.02602   1.06067
   D120       3.10665   0.00008  -0.00081   0.08258   0.08130  -3.09523
   D121       1.93218   0.00003  -0.00161   0.13828   0.13749   2.06966
   D122      -2.14865   0.00000  -0.00144   0.08463   0.08107  -2.06758
   D123      -0.07665   0.00011  -0.00074   0.13734   0.13635   0.05970
   D124      -0.52055   0.00004   0.00444  -0.17543  -0.17178  -0.69233
   D125       2.46242  -0.00002   0.00544  -0.26720  -0.26304   2.19937
   D126      -2.60014   0.00008   0.00542  -0.11214  -0.10657  -2.70671
   D127       0.38283   0.00002   0.00643  -0.20390  -0.19783   0.18500
   D128       1.55616  -0.00001   0.00466  -0.17932  -0.17371   1.38245
   D129      -1.74406  -0.00007   0.00566  -0.27109  -0.26497  -2.00903
         Item               Value     Threshold  Converged?
 Maximum Force            0.000173     0.000450     YES
 RMS     Force            0.000029     0.000300     YES
 Maximum Displacement     1.048544     0.001800     NO 
 RMS     Displacement     0.236420     0.001200     NO 
 Predicted change in Energy=-9.368854D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384211   -2.648139    3.075850
      2          6           0       -3.192457   -3.115284    1.606643
      3          6           0       -1.931082   -2.577552    0.992402
      4          6           0       -1.697268   -1.593987    0.047452
      5          7           0       -0.649986   -3.016241    1.373968
      6          6           0        0.294352   -2.315995    0.685248
      7          7           0       -0.307904   -1.442677   -0.147565
      8          6           0       -2.046028    4.208511    2.700645
      9          6           0       -2.590807    3.993792    1.263473
     10          6           0       -1.601462    3.306366    0.367575
     11          6           0       -1.327753    1.963780    0.163240
     12          7           0       -0.701465    3.984707   -0.469492
     13          6           0        0.075953    3.081541   -1.132052
     14          7           0       -0.270905    1.830303   -0.759437
     15          6           0        5.226616    0.279530    2.435483
     16          6           0        5.715589    0.271670    0.968521
     17          6           0        4.588038    0.099921   -0.013199
     18          6           0        3.214999    0.163286    0.145079
     19          7           0        4.775060   -0.171741   -1.380159
     20          6           0        3.560845   -0.245397   -2.001060
     21          7           0        2.581727   -0.038677   -1.096991
     22         30           0        0.557908    0.030622   -1.276082
     23          1           0       -4.314599   -3.062792    3.476152
     24          1           0       -3.442472   -1.555244    3.139976
     25          1           0       -2.566828   -2.987719    3.725779
     26          1           0       -4.045451   -2.784039    1.003973
     27          1           0       -3.188014   -4.212620    1.564247
     28          1           0       -2.423243   -1.013331   -0.499167
     29          1           0       -0.464537   -3.739593    2.060827
     30          1           0        1.357268   -2.470246    0.780930
     31          1           0       -1.768536    3.257262    3.173415
     32          1           0       -2.819561    4.677732    3.319151
     33          1           0       -1.168131    4.867998    2.708759
     34          1           0       -3.505912    3.387231    1.304676
     35          1           0       -2.884726    4.960753    0.828147
     36          1           0       -1.782429    1.117147    0.650265
     37          1           0       -0.643642    4.993276   -0.567939
     38          1           0        0.851081    3.348053   -1.833123
     39          1           0        4.537574    1.111415    2.627846
     40          1           0        4.727573   -0.662976    2.695793
     41          1           0        6.080783    0.400008    3.109775
     42          1           0        6.451332   -0.534111    0.827890
     43          1           0        6.243523    1.213515    0.755747
     44          1           0        2.658310    0.354859    1.047494
     45          1           0        5.675195   -0.295623   -1.832541
     46          1           0        3.426198   -0.446298   -3.051853
     47          8           0       -0.046541   -0.405131   -3.255925
     48          1           0       -0.087218   -1.324221   -3.587514
     49          1           0       -0.493160    0.209423   -3.870120
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553565   0.000000
     3  C    2.541127   1.502502   0.000000
     4  C    3.623288   2.642161   1.383836   0.000000
     5  N    3.241588   2.555016   1.406857   2.208903   0.000000
     6  C    4.399674   3.694004   2.261706   2.212381   1.362517
     7  N    4.615974   3.767692   2.285207   1.411119   2.215443
     8  C    6.996082   7.493271   6.998711   6.389839   7.477034
     9  C    6.930328   7.142738   6.609938   5.787952   7.274583
    10  C    6.780050   6.730835   5.926175   4.911732   6.472518
    11  C    5.829418   5.599770   4.655665   3.578778   5.169704
    12  N    7.985063   7.805463   6.834643   5.690402   7.239770
    13  C    7.906226   7.522207   6.369210   5.137714   6.632501
    14  N    6.667725   6.212297   5.025367   3.796227   5.308871
    15  C    9.117438   9.115510   7.840794   7.559956   6.820804
    16  C    9.786342   9.551541   8.160283   7.699318   7.176022
    17  C    8.980580   8.573070   7.118920   6.509845   6.250727
    18  C    7.748749   7.344432   5.891715   5.218037   5.153413
    19  N    9.620929   9.003708   7.509282   6.778782   6.716213
    20  C    8.932077   8.176727   6.675405   5.801969   6.066258
    21  N    7.733971   7.079290   5.583627   4.694522   5.041378
    22  Zn   6.454098   5.680850   4.259538   3.078459   4.214872
    23  H    1.094441   2.181060   3.476439   4.556732   4.225013
    24  H    1.096324   2.201668   2.818065   3.551189   3.612655
    25  H    1.098107   2.213238   2.836153   4.028489   3.034158
    26  H    2.179078   1.095689   2.124460   2.800915   3.423449
    27  H    2.184271   1.098164   2.140171   3.373460   2.812315
    28  H    4.046827   3.073163   2.216707   1.078422   3.265689
    29  H    3.278116   2.835064   2.154675   3.190130   1.014595
    30  H    5.270667   4.668819   3.296889   3.261289   2.163070
    31  H    6.123209   6.715033   6.231236   5.771598   6.621631
    32  H    7.351626   7.987667   7.670874   7.162263   8.227272
    33  H    7.844621   8.309353   7.678815   7.008551   8.013199
    34  H    6.291070   6.517065   6.177074   5.446497   7.011816
    35  H    7.949647   8.119305   7.600162   6.707022   8.302073
    36  H    4.756737   4.562489   3.713483   2.778648   4.346386
    37  H    8.898267   8.773483   7.836428   6.699318   8.241566
    38  H    8.831197   8.364025   7.129995   5.869787   7.283054
    39  H    8.780070   8.869116   7.624085   7.269861   6.746890
    40  H    8.359806   8.362232   7.134762   7.011353   6.016910
    41  H    9.943765  10.030437   8.805630   8.593714   7.745130
    42  H   10.308266  10.013569   8.629460   8.254217   7.542406
    43  H   10.629605  10.416344   9.014009   8.452213   8.111319
    44  H    7.045870   6.825394   5.446521   4.875361   4.734524
    45  H   10.568798   9.920369   8.428699   7.718376   7.595484
    46  H    9.422236   8.522421   7.042634   6.096949   6.542765
    47  O    7.500834   6.394238   5.130223   3.879507   5.349575
    48  H    7.551381   6.311076   5.093751   3.984722   5.272186
    49  H    8.048003   6.952325   5.786102   4.477671   6.158731
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.348693   0.000000
     8  C    7.218613   6.562721   0.000000
     9  C    6.962176   6.062827   1.551886   0.000000
    10  C    5.941882   4.948946   2.540614   1.501330   0.000000
    11  C    4.606538   3.569404   3.463114   2.631874   1.385354
    12  N    6.482586   5.451149   3.450754   2.563759   1.403860
    13  C    5.699445   4.645978   4.523541   3.698966   2.261227
    14  N    4.427010   3.329888   4.558410   3.762286   2.284579
    15  C    5.841858   6.345790   8.270342   8.733925   7.749879
    16  C    6.013823   6.361376   8.873651   9.106997   7.944164
    17  C    4.975964   5.134970   8.261737   8.266072   6.981131
    18  C    3.868953   3.882732   7.111481   7.044924   5.755584
    19  N    5.379635   5.382480   9.075617   8.865464   7.470732
    20  C    4.708886   4.453779   8.566233   8.152958   6.698870
    21  N    3.687090   3.350014   7.340078   6.970487   5.552776
    22  Zn   3.069672   2.047875   6.328475   5.663079   4.253820
    23  H    5.439603   5.640010   7.656349   7.593602   7.588843
    24  H    4.535227   4.543800   5.946758   5.919324   5.891585
    25  H    4.228758   4.742646   7.287514   7.403042   7.198956
    26  H    4.376591   4.134556   7.468075   6.937026   6.593263
    27  H    4.061613   4.347174   8.573854   8.233609   7.777166
    28  H    3.238070   2.186921   6.135856   5.310957   4.481780
    29  H    2.120085   3.190196   8.129135   8.059903   7.335205
    30  H    1.078303   2.165825   7.737799   7.589725   6.503398
    31  H    6.442645   5.937322   1.097902   2.206011   2.811239
    32  H    8.096055   7.468999   1.095934   2.178512   3.475085
    33  H    7.605472   6.980200   1.098041   2.208415   2.847387
    34  H    6.881313   5.971957   2.180479   1.098650   2.124059
    35  H    7.942166   6.971079   2.185299   1.100414   2.143802
    36  H    4.012568   3.059977   3.718880   3.050342   2.214801
    37  H    7.475009   6.458400   3.642277   2.853855   2.153665
    38  H    6.223630   5.209170   5.448732   4.674663   3.295417
    39  H    5.790143   6.140436   7.276065   7.809188   6.900318
    40  H    5.140837   5.835122   8.343445   8.791798   7.825149
    41  H    6.836504   7.404126   8.984272   9.566639   8.659299
    42  H    6.411229   6.889433   9.909834  10.121853   8.933568
    43  H    6.917734   7.126887   9.026034   9.275403   8.128621
    44  H    3.585105   3.668478   6.301932   6.390752   5.226790
    45  H    6.274921   6.320788  10.022689   9.813825   8.412168
    46  H    5.222083   4.834375   9.203463   8.633700   7.145092
    47  O    4.393228   3.287356   7.795150   6.800645   5.415048
    48  H    4.402920   3.449055   8.601686   7.621108   6.275189
    49  H    5.267759   4.076907   7.847233   6.713818   5.364462
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208333   0.000000
    13  C    2.213044   1.363478   0.000000
    14  N    1.409283   2.216057   1.350833   0.000000
    15  C    7.138595   7.570295   6.863520   6.544857   0.000000
    16  C    7.288373   7.552027   6.641783   6.422872   1.546330
    17  C    6.204973   6.578648   5.522754   5.211566   2.536944
    18  C    4.886585   5.506328   4.472235   3.968454   3.050584
    19  N    6.647320   6.935251   5.720753   5.463995   3.868679
    20  C    5.784726   6.197319   4.895729   4.531276   4.767941
    21  N    4.569688   5.230747   4.001986   3.427030   4.424372
    22  Zn   3.060142   4.227458   3.092109   2.047610   5.969465
    23  H    6.720347   8.848169   8.846769   7.631125  10.163115
    24  H    5.071146   7.157684   7.220063   6.060214   8.889083
    25  H    6.224495   8.348330   8.210891   6.971497   8.548541
    26  H    5.534845   7.692157   7.480215   6.216830   9.869444
    27  H    6.600857   8.804271   8.433759   7.101123   9.578334
    28  H    3.240691   5.286378   4.838854   3.575830   8.294819
    29  H    6.072433   8.131633   7.550792   6.246208   6.977316
    30  H    5.220294   6.889729   6.010292   4.849577   5.026995
    31  H    3.305834   3.865047   4.687223   4.443697   7.638297
    32  H    4.421628   4.395501   5.544820   5.589131   9.212275
    33  H    3.865181   3.331555   4.414861   4.696913   7.875373
    34  H    2.841384   3.371880   4.342907   4.141239   9.337750
    35  H    3.442108   2.720875   4.017391   4.376322   9.502170
    36  H    1.077363   3.262705   3.238685   2.186449   7.281162
    37  H    3.190686   1.015011   2.119144   3.190612   8.105547
    38  H    3.263280   2.162225   1.078588   2.171456   6.839747
    39  H    6.418946   6.730293   6.158270   5.925534   1.097185
    40  H    7.069699   7.816293   7.093051   6.568092   1.097782
    41  H    8.124891   8.465229   7.825707   7.573671   1.094890
    42  H    8.197279   8.559523   7.586816   7.300584   2.178600
    43  H    7.631394   7.577174   6.715074   6.716694   2.174383
    44  H    4.388534   5.173503   4.342094   3.744628   2.920340
    45  H    7.624259   7.800059   6.576278   6.405249   4.329903
    46  H    6.224577   6.583312   5.230242   4.909853   5.820584
    47  O    4.352464   5.240593   4.084450   3.358565   7.788907
    48  H    5.139848   6.187413   5.046450   4.240611   8.190564
    49  H    4.476864   5.085316   4.008737   3.514683   8.513600
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.504873   0.000000
    18  C    2.634910   1.383584   0.000000
    19  N    2.568561   1.406185   2.207348   0.000000
    20  C    3.705225   2.264059   2.211910   1.365746   0.000000
    21  N    3.766131   2.284535   1.408745   2.215537   1.348610
    22  Zn   5.630100   4.223935   3.016196   4.223288   3.101517
    23  H   10.863311  10.071509   8.842990  10.703450   9.998010
    24  H    9.587644   8.784713   7.499645   9.480166   8.785921
    25  H    9.317968   8.643240   7.495316   9.375695   8.824137
    26  H   10.228222   9.159094   7.882802   9.503137   8.563333
    27  H    9.986886   9.030689   7.884236   9.402595   8.602173
    28  H    8.369345   7.115727   5.795624   7.300685   6.217292
    29  H    7.448310   6.676224   5.695747   7.212720   6.701644
    30  H    5.152500   4.204079   3.284960   4.651316   4.188696
    31  H    8.353888   7.780061   6.601449   8.678235   8.212559
    32  H    9.888763   9.323810   8.177461  10.162636   9.656678
    33  H    8.458147   7.954690   6.922326   8.799985   8.407878
    34  H    9.739394   8.834887   7.543814   9.404739   8.605982
    35  H    9.796562   8.954203   7.790309   9.481109   8.755215
    36  H    7.552245   6.485198   5.112666   6.984592   6.118548
    37  H    8.068092   7.184925   6.223047   7.529903   6.868424
    38  H    6.401311   5.275162   4.432170   5.290722   4.503766
    39  H    2.201420   2.828566   2.968549   4.215091   4.921556
    40  H    2.198457   2.817822   3.078430   4.105722   4.857578
    41  H    2.175961   3.474378   4.130154   4.710766   5.734742
    42  H    1.100172   2.140395   3.380302   2.795833   4.054779
    43  H    1.100481   2.138223   3.263104   2.938947   4.114021
    44  H    3.059430   2.216735   1.077476   3.263654   3.235515
    45  H    2.858217   2.156008   3.189694   1.015007   2.121650
    46  H    4.681901   3.298734   3.261376   2.165496   1.078266
    47  O    7.176778   5.678880   4.746322   5.178881   3.822752
    48  H    7.548304   6.054909   5.200920   5.462817   4.121778
    49  H    7.871778   6.380157   5.465748   5.839464   4.487227
                   21         22         23         24         25
    21  N    0.000000
    22  Zn   2.032909   0.000000
    23  H    8.810121   7.476247   0.000000
    24  H    7.519497   6.166002   1.773788   0.000000
    25  H    7.646148   6.625177   1.767103   1.778175   0.000000
    26  H    7.474661   5.857635   2.502362   2.536933   3.104198
    27  H    7.602230   6.332812   2.499336   3.099891   2.560953
    28  H    5.133914   3.252799   4.855995   3.817835   4.665726
    29  H    5.740062   5.137594   4.157425   3.847602   2.785141
    30  H    3.307328   3.335358   6.307568   5.425849   4.933401
    31  H    6.929961   5.968382   6.820350   5.095428   6.319981
    32  H    8.421444   7.356568   7.885144   6.266586   7.680388
    33  H    7.254007   6.500644   8.566597   6.827636   8.043816
    34  H    7.386758   5.868711   6.853618   5.272609   6.883575
    35  H    7.653924   6.370691   8.569349   6.936414   8.466141
    36  H    4.840939   3.220020   5.645300   4.011991   5.188834
    37  H    6.000288   5.154913   9.732977   8.029022   9.264499
    38  H    3.873882   3.376625   9.796509   8.198087   9.095356
    39  H    4.361474   5.678601   9.823675   8.429382   8.275318
    40  H    4.402228   5.800257   9.387702   8.230618   7.724867
    41  H    5.489327   7.062177  10.963083   9.721950   9.307918
    42  H    4.350226   6.283158  11.371579  10.211553   9.784946
    43  H    4.290614   6.152543  11.711590  10.352249  10.202634
    44  H    2.181639   3.148940   8.136350   6.726553   6.756338
    45  H    3.190079   5.157782  11.646263  10.461569  10.299187
    46  H    2.168127   3.407037  10.458529   9.313814   9.397419
    47  O    3.420976   2.115423   8.402402   7.332302   7.859122
    48  H    3.870219   2.755812   8.413606   7.521318   7.899364
    49  H    4.148100   2.804594   8.903848   7.807301   8.498206
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.757825   0.000000
    28  H    2.833089   3.883040   0.000000
    29  H    3.853955   2.808501   4.221682   0.000000
    30  H    5.416418   4.930420   4.248943   2.562879   0.000000
    31  H    6.810884   7.771967   5.670491   7.203766   6.949747
    32  H    7.908279   9.069388   6.864752   8.830678   8.659218
    33  H    8.350984   9.372698   6.815874   8.660570   7.996499
    34  H    6.202104   7.610924   4.877599   7.785457   7.631177
    35  H    7.833262   9.207855   6.137134   9.114429   8.556663
    36  H    4.523896   5.587258   2.504152   5.226322   4.769084
    37  H    8.633067   9.786142   6.265066   9.121704   7.843931
    38  H    8.344321   9.220639   5.614474   8.193193   6.398602
    39  H    9.564510   9.442527   7.921221   6.991058   5.133590
    40  H    9.182979   8.748536   7.839942   6.068505   4.276901
    41  H   10.821884  10.467837   9.345612   7.815229   5.997789
    42  H   10.736650  10.343628   8.986035   7.721689   5.449800
    43  H   11.041062  10.911027   9.035845   8.440057   6.119331
    44  H    7.402364   7.436962   5.485097   5.248195   3.121696
    45  H   10.427320  10.268277   8.238792   8.044598   5.495791
    46  H    8.817046   8.901762   6.407316   7.219633   4.802818
    47  O    6.308504   6.899267   3.690303   6.289770   4.746744
    48  H    6.235418   6.670714   3.884785   6.154684   4.741646
    49  H    6.733229   7.506600   4.072306   7.125425   5.677762
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.773028   0.000000
    33  H    1.780692   1.770876   0.000000
    34  H    2.554907   2.488891   3.103118   0.000000
    35  H    3.106130   2.507878   2.547941   1.757534   0.000000
    36  H    3.308560   4.569065   4.322458   2.924368   4.002500
    37  H    4.275145   4.465832   3.320773   3.778711   2.640562
    38  H    5.651200   6.464332   5.197705   5.369423   4.862037
    39  H    6.683512   8.205118   6.831803   8.463320   8.552593
    40  H    7.602356   9.266659   8.084006   9.280606   9.646840
    41  H    8.353428   9.877190   8.524699  10.202284  10.314386
    42  H    9.351055  10.923331   9.527679  10.712187  10.833075
    43  H    8.614819  10.035504   8.491296  10.003891   9.867723
    44  H    5.704424   7.338578   6.145720   6.874522   7.210244
    45  H    9.648405  11.110134   9.701417  10.377778  10.391390
    46  H    8.913786  10.288580   9.084836   9.040434   9.171606
    47  O    7.597026   8.761094   8.039982   6.866465   7.316259
    48  H    8.338284   9.549406   8.896909   7.603865   8.174656
    49  H    7.779929   8.778585   8.089472   6.778913   7.097072
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.219625   0.000000
    38  H    4.252004   2.557665   0.000000
    39  H    6.622182   7.219896   6.204274   0.000000
    40  H    7.052173   8.455477   7.185167   1.785828   0.000000
    41  H    8.270041   8.935412   7.776438   1.766310   1.769886
    42  H    8.399585   9.101594   7.315395   3.100011   2.544998
    43  H    8.027224   7.966918   6.351136   2.534845   3.095659
    44  H    4.523167   5.918398   4.530258   2.569343   2.834559
    45  H    7.986013   8.336629   6.045531   4.813418   4.640986
    46  H    6.578741   7.233423   4.744853   5.993380   5.897115
    47  O    4.537506   6.060083   4.112966   7.611359   7.634239
    48  H    5.176175   7.024117   5.078232   8.121066   7.943513
    49  H    4.787490   5.814835   3.975845   8.267130   8.433763
                   41         42         43         44         45
    41  H    0.000000
    42  H    2.493368   0.000000
    43  H    2.495942   1.761416   0.000000
    44  H    3.996043   3.901988   3.698129   0.000000
    45  H    5.007483   2.781575   3.049545   4.221294   0.000000
    46  H    6.762301   4.920524   5.018975   4.246899   2.562696
    47  O    8.872118   7.675711   7.634031   5.139379   5.897141
    48  H    9.266654   7.929231   8.085932   5.642741   6.110920
    49  H    9.590202   8.417251   8.233452   5.842589   6.515781
                   46         47         48         49
    46  H    0.000000
    47  O    3.478973   0.000000
    48  H    3.660843   0.977922   0.000000
    49  H    4.057203   0.976924   1.611434   0.000000
 Stoichiometry    C15H26N6OZn(2+)
 Framework group  C1[X(C15H26N6OZn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.433516   -3.079476    1.744463
      2          6           0       -3.903602   -3.401620    0.320041
      3          6           0       -2.535713   -2.831248    0.072921
      4          6           0       -2.091698   -1.763353   -0.686982
      5          7           0       -1.377123   -3.331922    0.694404
      6          6           0       -0.300775   -2.585964    0.318271
      7          7           0       -0.695603   -1.621817   -0.538177
      8          6           0       -3.067508    3.751587    2.389263
      9          6           0       -3.262197    3.692435    0.850774
     10          6           0       -2.089266    3.077665    0.143468
     11          6           0       -1.771072    1.756827   -0.127350
     12          7           0       -1.021450    3.817531   -0.388686
     13          6           0       -0.108208    2.969212   -0.941331
     14          7           0       -0.528097    1.694417   -0.788558
     15          6           0        4.080197   -0.279378    3.418925
     16          6           0        4.897122   -0.150930    2.112300
     17          6           0        4.029538   -0.200822    0.883703
     18          6           0        2.657155   -0.125470    0.724982
     19          7           0        4.530408   -0.338598   -0.423012
     20          6           0        3.494252   -0.325111   -1.312654
     21          7           0        2.330960   -0.189574   -0.643977
     22         30           0        0.404149   -0.061362   -1.279336
     23          1           0       -5.430132   -3.512850    1.873862
     24          1           0       -4.508724   -1.997459    1.904182
     25          1           0       -3.788681   -3.498826    2.528155
     26          1           0       -4.594040   -2.994546   -0.427035
     27          1           0       -3.885777   -4.489120    0.168416
     28          1           0       -2.672473   -1.116352   -1.325013
     29          1           0       -1.354193   -4.123800    1.328287
     30          1           0        0.711206   -2.770708    0.641542
     31          1           0       -2.904490    2.752459    2.814183
     32          1           0       -3.965281    4.172528    2.856042
     33          1           0       -2.217789    4.388873    2.667717
     34          1           0       -4.159754    3.103644    0.616791
     35          1           0       -3.449957    4.703796    0.459870
     36          1           0       -2.323784    0.875334    0.152276
     37          1           0       -0.945652    4.829495   -0.367914
     38          1           0        0.807889    3.288383   -1.412765
     39          1           0        3.362552    0.543106    3.529924
     40          1           0        3.537408   -1.232733    3.459182
     41          1           0        4.753610   -0.244241    4.281517
     42          1           0        5.648062   -0.953560    2.064829
     43          1           0        5.456948    0.796435    2.124660
     44          1           0        1.905129   -0.013482    1.488441
     45          1           0        5.511506   -0.435149   -0.664597
     46          1           0        3.608480   -0.417436   -2.380870
     47          8           0        0.278436   -0.285067   -3.379138
     48          1           0        0.319083   -1.165486   -3.802860
     49          1           0       -0.015040    0.396678   -4.014337
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2010396      0.1500936      0.1188118
 Standard basis: LANL2DZ (5D, 7F)
 There are   270 symmetry adapted cartesian basis functions of A   symmetry.
 There are   268 symmetry adapted basis functions of A   symmetry.
   268 basis functions,   693 primitive gaussians,   270 cartesian basis functions
    88 alpha electrons       88 beta electrons
       nuclear repulsion energy      2015.5432594587 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12825 LenP2D=   49915.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   268 RedAO= T EigKep=  1.56D-03  NBF=   268
 NBsUse=   268 1.00D-06 EigRej= -1.00D+00 NBFU=   268
 Initial guess from the checkpoint file:  "crystal_high_re_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999946   -0.003232    0.001864   -0.009730 Ang=  -1.19 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1056.08983772     A.U. after   13 cycles
            NFock= 13  Conv=0.44D-08     -V/T= 1.9603
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12825 LenP2D=   49915.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000172296    0.001104723    0.000469678
      3        6           0.001508301   -0.001808572    0.001077601
      4        6           0.000304044   -0.001056502   -0.001106004
      5        7          -0.002393372    0.001309823    0.000354439
      6        6           0.000878179   -0.001651234   -0.002748017
      7        7          -0.000937400    0.003213617    0.001250168
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.001648942    0.000245059    0.000398510
     10        6          -0.000479113   -0.000344691   -0.004249837
     11        6           0.002180055    0.001543249    0.002972747
     12        7          -0.000905214   -0.000218190    0.000784699
     13        6           0.001134409   -0.001401702    0.001067046
     14        7          -0.000211014   -0.000703647   -0.003360101
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000043060   -0.000386863    0.000729079
     17        6           0.001006155   -0.001935481   -0.001118410
     18        6          -0.000963080    0.002112177    0.000919439
     19        7          -0.001011286    0.001236198    0.000686155
     20        6           0.000841797   -0.000058215    0.000567229
     21        7          -0.000100387   -0.001295149   -0.001877387
     22       30          -0.002129267   -0.000486968   -0.000762021
     23        1          -0.000400181    0.000136117    0.000294591
     24        1          -0.000053144   -0.000126761    0.000095534
     25        1          -0.000190650    0.000135757   -0.000292858
     26        1           0.000414000   -0.000106558   -0.000069361
     27        1          -0.000215288   -0.000213177    0.000056270
     28        1           0.000004962   -0.000654747   -0.000519335
     29        1           0.000237404   -0.000145933   -0.000299704
     30        1           0.000027517    0.000089199    0.000287545
     31        1          -0.000186408    0.000689973   -0.001049995
     32        1           0.000470139    0.000016189    0.000132786
     33        1          -0.000458877   -0.000870577   -0.000211681
     34        1           0.001472989    0.000876174    0.000417466
     35        1           0.000681556   -0.001221752    0.000761104
     36        1          -0.000229612   -0.000132176   -0.001003771
     37        1          -0.000156645   -0.000184533   -0.000025588
     38        1          -0.000033246    0.000065480    0.000245085
     39        1           0.000088321   -0.000067072   -0.000157617
     40        1           0.000195963    0.000603786   -0.000129886
     41        1          -0.000243496    0.000028497   -0.000151536
     42        1          -0.000570183    0.000287799    0.000392284
     43        1          -0.000272667   -0.000477385   -0.000079668
     44        1           0.000122936    0.000590678    0.000250752
     45        1          -0.000125526    0.000271305   -0.000161995
     46        1           0.000396001    0.000313827   -0.000174263
     47        8           0.000704489   -0.000643257    0.004664311
     48        1          -0.000091208    0.000411860   -0.000724842
     49        1           0.000617713    0.000631773   -0.000268856
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004664311 RMS     0.001051127

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.003869568 RMS     0.000574000
 Search for a local minimum.
 Step number  42 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   41   42
 DE=  1.03D-03 DEPred=-9.37D-05 R=-1.10D+01
 Trust test=-1.10D+01 RLast= 8.66D-01 DXMaxT set to 4.51D-01
 ITU= -1  0  0  0  0  0  0 -1  1  1  0  1  0  0  0  0  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  0
     Eigenvalues ---    0.00005   0.00052   0.00177   0.00210   0.00224
     Eigenvalues ---    0.00229   0.00234   0.00289   0.00571   0.00897
     Eigenvalues ---    0.01278   0.01347   0.01437   0.01480   0.01744
     Eigenvalues ---    0.01855   0.01858   0.01866   0.01956   0.01993
     Eigenvalues ---    0.02052   0.02093   0.02215   0.02259   0.02334
     Eigenvalues ---    0.03102   0.03321   0.04013   0.04047   0.04091
     Eigenvalues ---    0.04123   0.04267   0.04671   0.04864   0.05021
     Eigenvalues ---    0.05270   0.05305   0.05313   0.05330   0.05373
     Eigenvalues ---    0.05403   0.05560   0.05574   0.05590   0.06163
     Eigenvalues ---    0.06940   0.08711   0.09311   0.09337   0.09379
     Eigenvalues ---    0.09433   0.10958   0.11422   0.11527   0.11908
     Eigenvalues ---    0.12808   0.12864   0.12902   0.15272   0.15788
     Eigenvalues ---    0.15964   0.15979   0.15989   0.15993   0.15995
     Eigenvalues ---    0.15997   0.15997   0.16000   0.16004   0.16007
     Eigenvalues ---    0.16009   0.16012   0.16029   0.16050   0.16061
     Eigenvalues ---    0.16080   0.16456   0.17137   0.19696   0.21016
     Eigenvalues ---    0.21946   0.22696   0.22771   0.23018   0.23196
     Eigenvalues ---    0.23528   0.23894   0.24703   0.24875   0.25154
     Eigenvalues ---    0.26012   0.26564   0.27419   0.27813   0.30071
     Eigenvalues ---    0.31870   0.32109   0.32283   0.33717   0.33738
     Eigenvalues ---    0.33770   0.33835   0.33856   0.33961   0.34028
     Eigenvalues ---    0.34078   0.34107   0.34160   0.34219   0.34251
     Eigenvalues ---    0.34319   0.34504   0.35743   0.36108   0.36198
     Eigenvalues ---    0.36329   0.36350   0.36388   0.38134   0.39280
     Eigenvalues ---    0.40119   0.42612   0.42846   0.43100   0.44847
     Eigenvalues ---    0.45298   0.45454   0.45510   0.45573   0.46268
     Eigenvalues ---    0.47727   0.49290   0.49875   0.51509   0.53157
     Eigenvalues ---    0.54367   0.54983   0.559051000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 Eigenvalue     1 is   4.77D-05 Eigenvector:
                          D54       D56       D52       D53       D55
   1                    0.38178   0.38144   0.37617   0.34931   0.34896
                          D51       D80       D14       D10       D12
   1                    0.34369  -0.12101   0.11989   0.11857   0.11606
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    42   41
 RFO step:  Lambda=-3.12408757D-04.
 DidBck=T Rises=T RFO-DIIS coefs:    0.05136    0.94864
 Iteration  1 RMS(Cart)=  0.20074876 RMS(Int)=  0.01438395
 Iteration  2 RMS(Cart)=  0.02644221 RMS(Int)=  0.00064954
 Iteration  3 RMS(Cart)=  0.00046985 RMS(Int)=  0.00056891
 New curvilinear step failed, DQL= 5.35D-06 SP=-6.84D-02.
 ITry= 1 IFail=1 DXMaxC= 9.46D-01 DCOld= 1.00D+10 DXMaxT= 4.51D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.19850866 RMS(Int)=  0.01407373
 Iteration  2 RMS(Cart)=  0.02528943 RMS(Int)=  0.00061903
 Iteration  3 RMS(Cart)=  0.00043346 RMS(Int)=  0.00054744
 New curvilinear step failed, DQL= 4.86D-06 SP=-6.72D-02.
 ITry= 2 IFail=1 DXMaxC= 9.40D-01 DCOld= 1.00D+10 DXMaxT= 4.51D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.19696690 RMS(Int)=  0.01383032
 Iteration  2 RMS(Cart)=  0.02450030 RMS(Int)=  0.00058522
 Iteration  3 RMS(Cart)=  0.00040902 RMS(Int)=  0.00051898
 New curvilinear step failed, DQL= 4.52D-06 SP=-6.61D-02.
 ITry= 3 IFail=1 DXMaxC= 9.34D-01 DCOld= 1.00D+10 DXMaxT= 4.51D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.19580586 RMS(Int)=  0.01364686
 Iteration  2 RMS(Cart)=  0.02415458 RMS(Int)=  0.00054884
 Iteration  3 RMS(Cart)=  0.00040258 RMS(Int)=  0.00048345
 New curvilinear step failed, DQL= 4.34D-06 SP=-6.68D-02.
 ITry= 4 IFail=1 DXMaxC= 9.28D-01 DCOld= 1.00D+10 DXMaxT= 4.51D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.19524558 RMS(Int)=  0.01357009
 Iteration  2 RMS(Cart)=  0.02413673 RMS(Int)=  0.00050874
 Iteration  3 RMS(Cart)=  0.00040815 RMS(Int)=  0.00044083
 New curvilinear step failed, DQL= 4.29D-06 SP=-6.54D-02.
 ITry= 5 IFail=1 DXMaxC= 9.32D-01 DCOld= 1.00D+10 DXMaxT= 4.51D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.19527015 RMS(Int)=  0.01363098
 Iteration  2 RMS(Cart)=  0.02449808 RMS(Int)=  0.00046596
 Iteration  3 RMS(Cart)=  0.00042769 RMS(Int)=  0.00039107
 New curvilinear step failed, DQL= 4.40D-06 SP=-6.12D-02.
 ITry= 6 IFail=1 DXMaxC= 9.42D-01 DCOld= 1.00D+10 DXMaxT= 4.51D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.19531904 RMS(Int)=  0.01380644
 Iteration  2 RMS(Cart)=  0.02561863 RMS(Int)=  0.00042393
 Iteration  3 RMS(Cart)=  0.00047231 RMS(Int)=  0.00033418
 New curvilinear step failed, DQL= 4.69D-06 SP=-5.21D-02.
 ITry= 7 IFail=1 DXMaxC= 9.52D-01 DCOld= 1.00D+10 DXMaxT= 4.51D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.19591063 RMS(Int)=  0.01413165
 Iteration  2 RMS(Cart)=  0.02722749 RMS(Int)=  0.00038581
 Iteration  3 RMS(Cart)=  0.00053724 RMS(Int)=  0.00027017
 New curvilinear step failed, DQL= 4.98D-06 SP=-4.15D-02.
 ITry= 8 IFail=1 DXMaxC= 9.62D-01 DCOld= 1.00D+10 DXMaxT= 4.51D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.19701066 RMS(Int)=  0.01461372
 Iteration  2 RMS(Cart)=  0.02936494 RMS(Int)=  0.00036165
 Iteration  3 RMS(Cart)=  0.00063191 RMS(Int)=  0.00019916
 New curvilinear step failed, DQL= 5.48D-06 SP=-1.98D-02.
 ITry= 9 IFail=1 DXMaxC= 9.73D-01 DCOld= 1.00D+10 DXMaxT= 4.51D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.19859561 RMS(Int)=  0.01525418
 Iteration  2 RMS(Cart)=  0.03203207 RMS(Int)=  0.00036618
 Iteration  3 RMS(Cart)=  0.00076447 RMS(Int)=  0.00012157
 Iteration  4 RMS(Cart)=  0.00000044 RMS(Int)=  0.00012156
 ITry=10 IFail=0 DXMaxC= 9.84D-01 DCOld= 1.00D+10 DXMaxT= 4.51D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39523  -0.00035  -0.00005   0.00000   0.00000  -6.39523
    Y1       -5.00426   0.00004   0.00000   0.00000   0.00000  -5.00426
    Z1        5.81251  -0.00009   0.00000   0.00000   0.00000   5.81251
    X8       -3.86643   0.00063   0.00002   0.00000   0.00000  -3.86643
    Y8        7.95293  -0.00067  -0.00003   0.00000   0.00000   7.95293
    Z8        5.10348  -0.00194   0.00000   0.00000   0.00000   5.10348
   X15        9.87687  -0.00079   0.00003   0.00000   0.00000   9.87687
   Y15        0.52824   0.00035   0.00003   0.00000   0.00000   0.52824
   Z15        4.60240   0.00037   0.00000   0.00000   0.00000   4.60240
    R1        2.93581   0.00025   0.00021   0.00155   0.00034   2.93615
    R2        2.06819   0.00040   0.00103   0.00006   0.00111   2.06931
    R3        2.07175  -0.00012  -0.00022  -0.00042  -0.00023   2.07152
    R4        2.07512  -0.00036  -0.00116   0.00004  -0.00124   2.07388
    R5        2.83932  -0.00012  -0.00036  -0.00001  -0.00040   2.83891
    R6        2.07055  -0.00032  -0.00071  -0.00004  -0.00072   2.06984
    R7        2.07523   0.00021   0.00053  -0.00045   0.00049   2.07572
    R8        2.61507   0.00071   0.00254  -0.00053   0.00255   2.61762
    R9        2.65858  -0.00189  -0.00623  -0.00027  -0.00630   2.65228
   R10        2.66663  -0.00022  -0.00221  -0.00045  -0.00224   2.66439
   R11        2.03792  -0.00009  -0.00008  -0.00011  -0.00009   2.03783
   R12        2.57478   0.00066   0.00122   0.00065   0.00122   2.57600
   R13        1.91731  -0.00006  -0.00001   0.00008   0.00000   1.91731
   R14        2.54866  -0.00008   0.00140   0.00008   0.00140   2.55006
   R15        2.03770   0.00004  -0.00003  -0.00006  -0.00004   2.03766
   R16        3.86992  -0.00059  -0.01620   0.00081  -0.01613   3.85379
   R17        2.93264   0.00054   0.00240   0.00283   0.00260   2.93524
   R18        2.07473  -0.00110  -0.00264  -0.00167  -0.00264   2.07210
   R19        2.07102  -0.00025  -0.00136   0.00104  -0.00149   2.06953
   R20        2.07500  -0.00089  -0.00263   0.00009  -0.00252   2.07248
   R21        2.83710   0.00181   0.00685  -0.00385   0.00666   2.84377
   R22        2.07615  -0.00169  -0.00442  -0.00207  -0.00463   2.07152
   R23        2.07948  -0.00156  -0.00445  -0.00011  -0.00446   2.07502
   R24        2.61794  -0.00074   0.00020  -0.00303   0.00004   2.61798
   R25        2.65291  -0.00102  -0.00272   0.00172  -0.00254   2.65037
   R26        2.66316  -0.00008   0.00002  -0.00059   0.00012   2.66327
   R27        2.03592  -0.00025  -0.00003  -0.00025  -0.00005   2.03587
   R28        2.57660   0.00078   0.00131  -0.00029   0.00130   2.57790
   R29        1.91809  -0.00019  -0.00041  -0.00011  -0.00042   1.91767
   R30        2.55270  -0.00111  -0.00156  -0.00017  -0.00157   2.55114
   R31        2.03824  -0.00017  -0.00048   0.00002  -0.00048   2.03775
   R32        3.86942  -0.00156  -0.01402   0.00283  -0.01353   3.85589
   R33        2.92214  -0.00103  -0.00494   0.00014  -0.00505   2.91709
   R34        2.07338  -0.00013  -0.00039  -0.00084  -0.00029   2.07309
   R35        2.07451  -0.00064  -0.00135  -0.00011  -0.00141   2.07310
   R36        2.06904  -0.00028  -0.00089   0.00029  -0.00092   2.06812
   R37        2.84380   0.00014   0.00028  -0.00039   0.00032   2.84412
   R38        2.07902  -0.00064  -0.00093  -0.00020  -0.00095   2.07807
   R39        2.07961  -0.00052  -0.00146  -0.00019  -0.00148   2.07812
   R40        2.61459   0.00087   0.00263  -0.00113   0.00273   2.61733
   R41        2.65730  -0.00106  -0.00291   0.00050  -0.00293   2.65437
   R42        2.66214   0.00120   0.00488  -0.00009   0.00502   2.66716
   R43        2.03613   0.00025   0.00064   0.00002   0.00064   2.03678
   R44        2.58089  -0.00093  -0.00202   0.00011  -0.00213   2.57876
   R45        1.91808  -0.00007  -0.00011   0.00001  -0.00011   1.91798
   R46        2.54850   0.00008  -0.00027   0.00007  -0.00027   2.54823
   R47        2.03763   0.00006   0.00021   0.00003   0.00022   2.03784
   R48        3.84164   0.00011   0.01274  -0.00169   0.01270   3.85434
   R49        3.99757  -0.00387  -0.05927  -0.00494  -0.05976   3.93781
   R50        1.84800  -0.00014  -0.00050   0.00010  -0.00049   1.84751
   R51        1.84612   0.00028   0.00097   0.00002   0.00097   1.84709
    A1        1.91442   0.00037   0.00160   0.00020   0.00159   1.91601
    A2        1.94081   0.00008   0.00024  -0.00071   0.00017   1.94098
    A3        1.95505  -0.00019  -0.00164  -0.00146  -0.00173   1.95332
    A4        1.88716  -0.00026  -0.00168   0.00029  -0.00173   1.88544
    A5        1.87459  -0.00001   0.00158   0.00158   0.00174   1.87632
    A6        1.88937  -0.00001  -0.00009   0.00023  -0.00003   1.88934
    A7        1.96343   0.00011  -0.00119  -0.00381  -0.00168   1.96175
    A8        1.91047   0.00013   0.00151  -0.00053   0.00153   1.91200
    A9        1.91503  -0.00009  -0.00089   0.00072  -0.00082   1.91421
   A10        1.89706  -0.00032  -0.00313   0.00160  -0.00294   1.89412
   A11        1.91606   0.00020   0.00473   0.00152   0.00490   1.92096
   A12        1.85876  -0.00004  -0.00105   0.00074  -0.00098   1.85778
   A13        2.31227  -0.00076  -0.00656  -0.00192  -0.00666   2.30561
   A14        2.14361   0.00079   0.00529   0.00142   0.00529   2.14890
   A15        1.82655  -0.00004   0.00035   0.00000   0.00038   1.82692
   A16        1.91446   0.00018  -0.00032   0.00051  -0.00032   1.91414
   A17        2.23326  -0.00014  -0.00101  -0.00077  -0.00106   2.23220
   A18        2.13533  -0.00003   0.00129   0.00020   0.00134   2.13667
   A19        1.91110   0.00028   0.00141  -0.00018   0.00138   1.91249
   A20        2.18018   0.00011   0.00185   0.00006   0.00186   2.18204
   A21        2.19189  -0.00039  -0.00327   0.00014  -0.00325   2.18863
   A22        1.91285   0.00001  -0.00126  -0.00006  -0.00124   1.91161
   A23        2.17101  -0.00012  -0.00034  -0.00030  -0.00038   2.17063
   A24        2.19888   0.00013   0.00202   0.00038   0.00205   2.20093
   A25        1.85969  -0.00042  -0.00009  -0.00022  -0.00011   1.85958
   A26        2.17678   0.00172   0.03593  -0.00336   0.03580   2.21257
   A27        2.23615  -0.00124  -0.03462  -0.00088  -0.03488   2.20127
   A28        1.94725  -0.00097  -0.00633  -0.00201  -0.00660   1.94066
   A29        1.91146   0.00088   0.00488  -0.00050   0.00498   1.91644
   A30        1.95046  -0.00023  -0.00367   0.00256  -0.00344   1.94702
   A31        1.88213   0.00019   0.00250   0.00326   0.00287   1.88500
   A32        1.89138   0.00024  -0.00125  -0.00053  -0.00148   1.88990
   A33        1.87863  -0.00007   0.00434  -0.00276   0.00415   1.88278
   A34        1.96562   0.00067   0.00223  -0.00340   0.00245   1.96808
   A35        1.91140  -0.00068  -0.00369   0.00114  -0.00373   1.90767
   A36        1.91616  -0.00018  -0.00358   0.00267  -0.00351   1.91265
   A37        1.89492   0.00016   0.00674  -0.00511   0.00608   1.90100
   A38        1.92015  -0.00028  -0.00477   0.00431  -0.00449   1.91566
   A39        1.85199   0.00029   0.00321   0.00053   0.00332   1.85531
   A40        2.29422  -0.00024   0.00360  -0.00283   0.00347   2.29769
   A41        2.16160   0.00054  -0.00310   0.00199  -0.00301   2.15859
   A42        1.82727  -0.00031  -0.00131   0.00055  -0.00134   1.82593
   A43        1.91402   0.00058   0.00122   0.00074   0.00135   1.91537
   A44        2.22878   0.00020   0.00386  -0.00300   0.00355   2.23233
   A45        2.13889  -0.00075  -0.00380   0.00217  -0.00359   2.13529
   A46        1.91262   0.00014   0.00143  -0.00144   0.00135   1.91397
   A47        2.18277  -0.00014  -0.00189   0.00151  -0.00177   2.18100
   A48        2.18779   0.00001   0.00045  -0.00008   0.00041   2.18820
   A49        1.91040  -0.00008  -0.00055   0.00061  -0.00043   1.90997
   A50        2.16752  -0.00007  -0.00034   0.00018  -0.00035   2.16716
   A51        2.20520   0.00015   0.00094  -0.00074   0.00083   2.20603
   A52        1.86025  -0.00031  -0.00057  -0.00048  -0.00070   1.85955
   A53        2.15554  -0.00022   0.01308  -0.00184   0.01308   2.16862
   A54        2.26605   0.00050  -0.01376   0.00178  -0.01368   2.25237
   A55        1.94848  -0.00025  -0.00198   0.00017  -0.00203   1.94645
   A56        1.94372   0.00012   0.00285  -0.00033   0.00289   1.94660
   A57        1.91571   0.00008   0.00060  -0.00023   0.00065   1.91636
   A58        1.90064   0.00002  -0.00182   0.00028  -0.00187   1.89877
   A59        1.87395   0.00004   0.00181   0.00033   0.00176   1.87571
   A60        1.87872  -0.00001  -0.00150  -0.00021  -0.00144   1.87728
   A61        1.96333   0.00097   0.00545  -0.00086   0.00564   1.96896
   A62        1.91395  -0.00033  -0.00381   0.00046  -0.00394   1.91001
   A63        1.90792  -0.00031   0.00190  -0.00002   0.00191   1.90982
   A64        1.91144  -0.00019  -0.00382   0.00003  -0.00389   1.90755
   A65        1.90815  -0.00039  -0.00027   0.00049  -0.00030   1.90785
   A66        1.85594   0.00021   0.00027  -0.00004   0.00029   1.85624
   A67        2.29655   0.00042   0.00451  -0.00096   0.00475   2.30130
   A68        2.16104  -0.00051  -0.00501   0.00091  -0.00526   2.15578
   A69        1.82558   0.00009   0.00051   0.00005   0.00052   1.82610
   A70        1.91630  -0.00067  -0.00185   0.00013  -0.00192   1.91439
   A71        2.23531   0.00006  -0.00020   0.00024  -0.00014   2.23517
   A72        2.13137   0.00062   0.00215  -0.00035   0.00216   2.13352
   A73        1.91147   0.00067   0.00150   0.00003   0.00155   1.91301
   A74        2.18314  -0.00018   0.00057   0.00015   0.00056   2.18370
   A75        2.18858  -0.00049  -0.00207  -0.00017  -0.00211   2.18647
   A76        1.90968   0.00013   0.00114  -0.00049   0.00118   1.91086
   A77        2.17015  -0.00047  -0.00319   0.00021  -0.00321   2.16694
   A78        2.20333   0.00034   0.00207   0.00029   0.00206   2.20539
   A79        1.86154  -0.00019  -0.00112   0.00029  -0.00113   1.86041
   A80        2.11801  -0.00072  -0.00351  -0.00315  -0.00329   2.11472
   A81        2.30358   0.00091   0.00414   0.00293   0.00395   2.30753
   A82        1.89879   0.00073   0.06030  -0.01141   0.05924   1.95803
   A83        1.92605   0.00041   0.00440   0.00751   0.00485   1.93089
   A84        1.82012  -0.00030   0.00049   0.00640   0.00131   1.82143
   A85        1.99401  -0.00101  -0.03937  -0.00396  -0.03926   1.95475
   A86        1.87710   0.00027  -0.01556  -0.00507  -0.01635   1.86075
   A87        1.93894  -0.00001  -0.00728   0.00689  -0.00671   1.93223
   A88        2.12096   0.00121   0.03545   0.00161   0.03562   2.15658
   A89        2.20118  -0.00080  -0.02124   0.00118  -0.02111   2.18007
   A90        1.93803  -0.00030  -0.00110   0.00054  -0.00103   1.93699
    D1        3.13923  -0.00024  -0.01364   0.00799  -0.01286   3.12637
    D2        1.02828   0.00000  -0.00994   0.00884  -0.00909   1.01919
    D3       -1.00555   0.00002  -0.00903   0.00784  -0.00832  -1.01387
    D4        1.05266  -0.00021  -0.01274   0.00795  -0.01186   1.04080
    D5       -1.05829   0.00004  -0.00904   0.00880  -0.00809  -1.06638
    D6       -3.09213   0.00006  -0.00813   0.00779  -0.00731  -3.09944
    D7       -1.06407  -0.00012  -0.01164   0.00918  -0.01073  -1.07480
    D8        3.10817   0.00012  -0.00794   0.01003  -0.00696   3.10121
    D9        1.07434   0.00014  -0.00704   0.00902  -0.00618   1.06815
   D10       -1.86028   0.00019   0.03557   0.08011   0.04353  -1.81675
   D11        1.23246   0.00003   0.01212   0.06404   0.01844   1.25090
   D12        0.25834   0.00021   0.03455   0.07808   0.04235   0.30069
   D13       -2.93211   0.00005   0.01110   0.06201   0.01727  -2.91484
   D14        2.28509   0.00009   0.03413   0.08072   0.04221   2.32729
   D15       -0.90536  -0.00008   0.01067   0.06465   0.01712  -0.88824
   D16        3.10497  -0.00105  -0.03275  -0.01724  -0.03448   3.07049
   D17       -0.05404  -0.00029  -0.03509  -0.02145  -0.03723  -0.09127
   D18        0.00581  -0.00092  -0.01259  -0.00332  -0.01292  -0.00711
   D19        3.12998  -0.00016  -0.01494  -0.00754  -0.01566   3.11432
   D20       -3.10073   0.00034   0.01817   0.01421   0.01960  -3.08113
   D21        0.03532   0.00044   0.03079   0.01786   0.03259   0.06791
   D22        0.00363   0.00019  -0.00004   0.00190   0.00015   0.00377
   D23        3.13968   0.00029   0.01258   0.00555   0.01314  -3.13037
   D24       -0.01316   0.00133   0.02074   0.00358   0.02109   0.00793
   D25       -3.00965   0.00103   0.01568   0.03397   0.01918  -2.99048
   D26       -3.13849   0.00062   0.02296   0.00753   0.02368  -3.11481
   D27        0.14820   0.00032   0.01790   0.03792   0.02177   0.16997
   D28       -0.01217   0.00064   0.01323   0.00029   0.01325   0.00108
   D29       -3.12351  -0.00020  -0.01280  -0.00020  -0.01279  -3.13630
   D30        3.13501   0.00054   0.00053  -0.00339   0.00018   3.13519
   D31        0.02366  -0.00030  -0.02550  -0.00388  -0.02586  -0.00219
   D32        0.01533  -0.00120  -0.02053  -0.00233  -0.02075  -0.00542
   D33        3.00528  -0.00055  -0.00779  -0.03436  -0.01110   2.99418
   D34        3.12608  -0.00034   0.00601  -0.00185   0.00579   3.13187
   D35       -0.16716   0.00030   0.01875  -0.03389   0.01545  -0.15171
   D36        0.83434   0.00051  -0.02172   0.00197  -0.02178   0.81257
   D37        3.03490   0.00002  -0.02524  -0.00594  -0.02565   3.00926
   D38       -1.16475   0.00004  -0.03134   0.00958  -0.03039  -1.19514
   D39       -2.13015  -0.00001  -0.03235   0.03908  -0.02871  -2.15886
   D40        0.07041  -0.00050  -0.03587   0.03117  -0.03258   0.03783
   D41        2.15394  -0.00048  -0.04197   0.04670  -0.03732   2.11663
   D42       -1.02212   0.00012  -0.03109   0.00401  -0.03056  -1.05268
   D43        1.08821   0.00029  -0.02362  -0.00394  -0.02381   1.06439
   D44        3.11505   0.00015  -0.02390  -0.00113  -0.02393   3.09112
   D45       -3.10456  -0.00008  -0.03339   0.00154  -0.03322  -3.13778
   D46       -0.99423   0.00008  -0.02592  -0.00641  -0.02647  -1.02070
   D47        1.03261  -0.00006  -0.02620  -0.00360  -0.02659   1.00602
   D48        1.09853  -0.00043  -0.03969   0.00371  -0.03949   1.05904
   D49       -3.07432  -0.00026  -0.03223  -0.00424  -0.03274  -3.10707
   D50       -1.04748  -0.00040  -0.03250  -0.00143  -0.03287  -1.08035
   D51        1.49369  -0.00058  -0.14310   0.26569  -0.11645   1.37724
   D52       -1.63087   0.00007  -0.10750   0.29176  -0.07835  -1.70922
   D53       -0.62604  -0.00026  -0.14460   0.27001  -0.11758  -0.74362
   D54        2.53259   0.00039  -0.10900   0.29607  -0.07948   2.45311
   D55       -2.64571  -0.00055  -0.14963   0.26991  -0.12253  -2.76824
   D56        0.51292   0.00010  -0.11403   0.29597  -0.08443   0.42848
   D57       -3.11015   0.00024   0.01569   0.02329   0.01776  -3.09240
   D58       -0.02693   0.00075   0.05290   0.02155   0.05501   0.02808
   D59        0.01681  -0.00031  -0.01495   0.00093  -0.01503   0.00179
   D60        3.10003   0.00020   0.02226  -0.00081   0.02223   3.12226
   D61        3.12135  -0.00050  -0.02206  -0.02084  -0.02394   3.09741
   D62       -0.02513  -0.00030  -0.02376  -0.02299  -0.02597  -0.05110
   D63       -0.00704   0.00000   0.00537  -0.00060   0.00543  -0.00161
   D64        3.12967   0.00020   0.00367  -0.00276   0.00340   3.13306
   D65       -0.02062   0.00051   0.01922  -0.00091   0.01929  -0.00134
   D66        3.07016  -0.00004  -0.00113  -0.01096  -0.00191   3.06824
   D67       -3.10743   0.00000  -0.01580   0.00092  -0.01578  -3.12321
   D68       -0.01665  -0.00055  -0.03614  -0.00913  -0.03698  -0.05363
   D69       -0.00572   0.00032   0.00657   0.00005   0.00655   0.00084
   D70       -3.13580   0.00018   0.00182  -0.00441   0.00126  -3.13454
   D71        3.14078   0.00012   0.00829   0.00220   0.00861  -3.13380
   D72        0.01069  -0.00002   0.00354  -0.00225   0.00331   0.01400
   D73        0.01588  -0.00051  -0.01556   0.00051  -0.01559   0.00029
   D74       -3.07053   0.00011   0.00498   0.01157   0.00589  -3.06464
   D75       -3.13753  -0.00037  -0.01069   0.00510  -0.01016   3.13550
   D76        0.05925   0.00025   0.00985   0.01616   0.01132   0.07057
   D77       -0.06894   0.00039  -0.11157  -0.06943  -0.11870  -0.18764
   D78       -2.22959   0.00002  -0.13464  -0.06764  -0.14168  -2.37127
   D79        1.89272   0.00052  -0.08959  -0.07002  -0.09674   1.79598
   D80        3.00922  -0.00032  -0.13599  -0.08208  -0.14420   2.86502
   D81        0.84857  -0.00069  -0.15906  -0.08029  -0.16718   0.68139
   D82       -1.31231  -0.00019  -0.11401  -0.08267  -0.12224  -1.43455
   D83       -1.07218   0.00008   0.00681  -0.00032   0.00674  -1.06544
   D84        3.07936  -0.00010   0.01071  -0.00009   0.01070   3.09006
   D85        1.05100   0.00001   0.01147  -0.00029   0.01150   1.06250
   D86        1.05649   0.00002   0.00509  -0.00007   0.00494   1.06143
   D87       -1.07516  -0.00017   0.00900   0.00016   0.00891  -1.06625
   D88       -3.10352  -0.00006   0.00976  -0.00004   0.00970  -3.09381
   D89        3.13523   0.00014   0.00541  -0.00068   0.00539   3.14062
   D90        1.00358  -0.00005   0.00932  -0.00046   0.00936   1.01293
   D91       -1.02478   0.00007   0.01008  -0.00065   0.01015  -1.01463
   D92        0.20634  -0.00013  -0.15113  -0.01089  -0.15209   0.05425
   D93       -2.94180  -0.00055  -0.14359  -0.01030  -0.14446  -3.08625
   D94        2.33940  -0.00003  -0.15503  -0.01087  -0.15609   2.18332
   D95       -0.80873  -0.00045  -0.14750  -0.01028  -0.14846  -0.95719
   D96       -1.91671  -0.00011  -0.15702  -0.01063  -0.15810  -2.07481
   D97        1.21834  -0.00052  -0.14949  -0.01004  -0.15046   1.06788
   D98        3.11679   0.00051   0.02584   0.00045   0.02601  -3.14039
   D99       -0.00330   0.00001   0.01972  -0.00080   0.01966   0.01636
   D100      -0.01918   0.00088   0.01937  -0.00006   0.01945   0.00027
   D101      -3.13928   0.00037   0.01325  -0.00131   0.01310  -3.12618
   D102      -3.12201  -0.00025  -0.02127   0.00055  -0.02133   3.13985
   D103       0.02181  -0.00013  -0.02391  -0.00222  -0.02417  -0.00236
   D104       0.01453  -0.00057  -0.01546   0.00100  -0.01543  -0.00090
   D105      -3.12484  -0.00045  -0.01809  -0.00177  -0.01827   3.14007
   D106       0.01710  -0.00086  -0.01650  -0.00089  -0.01665   0.00046
   D107      -3.11414  -0.00057  -0.05688  -0.00706  -0.05773   3.11131
   D108       3.13871  -0.00040  -0.01083   0.00028  -0.01076   3.12795
   D109       0.00747  -0.00011  -0.05121  -0.00589  -0.05185  -0.04438
   D110      -0.00440   0.00006   0.00575  -0.00161   0.00563   0.00124
   D111      -3.13858   0.00006  -0.00215  -0.00212  -0.00230  -3.14088
   D112       3.13496  -0.00006   0.00840   0.00117   0.00849  -3.13974
   D113       0.00077  -0.00006   0.00049   0.00066   0.00055   0.00132
   D114      -0.00757   0.00047   0.00638   0.00152   0.00654  -0.00103
   D115       3.12214   0.00012   0.05299   0.00855   0.05394  -3.10711
   D116       3.12644   0.00047   0.01448   0.00204   0.01467   3.14111
   D117      -0.02704   0.00012   0.06109   0.00907   0.06207   0.03503
   D118      -1.08527  -0.00066  -0.07821  -0.01824  -0.07997  -1.16524
   D119       1.06067  -0.00012  -0.02468  -0.03037  -0.02738   1.03329
   D120      -3.09523  -0.00052  -0.07713  -0.03466  -0.08049   3.10747
   D121       2.06966  -0.00027  -0.13043  -0.02616  -0.13308   1.93658
   D122      -2.06758   0.00026  -0.07690  -0.03829  -0.08049  -2.14808
   D123       0.05970  -0.00014  -0.12935  -0.04258  -0.13360  -0.07390
   D124      -0.69233   0.00006   0.16296  -0.01075   0.16201  -0.53032
   D125       2.19937   0.00060   0.24953   0.00714   0.25037   2.44974
   D126      -2.70671  -0.00073   0.10109   0.00137   0.10131  -2.60540
   D127       0.18500  -0.00020   0.18767   0.01925   0.18967   0.37467
   D128       1.38245   0.00036   0.16479   0.00533   0.16512   1.54756
   D129      -2.00903   0.00090   0.25136   0.02322   0.25348  -1.75556
         Item               Value     Threshold  Converged?
 Maximum Force            0.003870     0.000450     NO 
 RMS     Force            0.000565     0.000300     NO 
 Maximum Displacement     0.983585     0.001800     NO 
 RMS     Displacement     0.219336     0.001200     NO 
 Predicted change in Energy=-1.058517D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384211   -2.648139    3.075850
      2          6           0       -3.269606   -3.097492    1.592926
      3          6           0       -2.015978   -2.592504    0.936974
      4          6           0       -1.789161   -1.569296    0.031251
      5          7           0       -0.738738   -3.090209    1.238350
      6          6           0        0.200777   -2.387583    0.544205
      7          7           0       -0.404902   -1.442386   -0.204615
      8          6           0       -2.046028    4.208511    2.700645
      9          6           0       -2.379868    4.259664    1.184546
     10          6           0       -1.400146    3.483915    0.346124
     11          6           0       -1.274497    2.127140    0.095850
     12          7           0       -0.321572    4.070308   -0.332016
     13          6           0        0.410661    3.101908   -0.954101
     14          7           0       -0.144354    1.895007   -0.713558
     15          6           0        5.226616    0.279530    2.435483
     16          6           0        5.696932   -0.031806    0.998561
     17          6           0        4.558848   -0.115364    0.017266
     18          6           0        3.196729    0.089433    0.162175
     19          7           0        4.725137   -0.450383   -1.336657
     20          6           0        3.512351   -0.444304   -1.962201
     21          7           0        2.550575   -0.116896   -1.075551
     22         30           0        0.524552    0.042917   -1.248117
     23          1           0       -4.317744   -3.025416    3.506281
     24          1           0       -3.389278   -1.555168    3.159798
     25          1           0       -2.558789   -3.035921    3.686346
     26          1           0       -4.131667   -2.724763    1.029340
     27          1           0       -3.310240   -4.193603    1.534423
     28          1           0       -2.519162   -0.947867   -0.462522
     29          1           0       -0.548206   -3.860022    1.871192
     30          1           0        1.261441   -2.575023    0.594704
     31          1           0       -2.060020    3.177998    3.075044
     32          1           0       -2.788892    4.783324    3.263751
     33          1           0       -1.058747    4.637454    2.910540
     34          1           0       -3.385653    3.855489    1.021163
     35          1           0       -2.409475    5.304836    0.849198
     36          1           0       -1.900724    1.327208    0.454462
     37          1           0       -0.123152    5.065146   -0.358848
     38          1           0        1.296786    3.293779   -1.537856
     39          1           0        4.712697    1.247203    2.489982
     40          1           0        4.554804   -0.499363    2.816903
     41          1           0        6.090272    0.327974    3.105907
     42          1           0        6.252067   -0.981049    0.992848
     43          1           0        6.404734    0.742832    0.669497
     44          1           0        2.658740    0.376747    1.050831
     45          1           0        5.612582   -0.663607   -1.780617
     46          1           0        3.368850   -0.669575   -3.006981
     47          8           0       -0.073068   -0.259773   -3.221297
     48          1           0       -0.285337   -1.138764   -3.592969
     49          1           0       -0.301050    0.451261   -3.852041
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553742   0.000000
     3  C    2.539675   1.502288   0.000000
     4  C    3.602454   2.639305   1.385183   0.000000
     5  N    3.251209   2.555596   1.403524   2.207635   0.000000
     6  C    4.396505   3.694231   2.260589   2.211915   1.363162
     7  N    4.592557   3.765244   2.285074   1.409934   2.215607
     8  C    6.996082   7.490117   7.026040   6.369827   7.557687
     9  C    7.232115   7.422004   6.866288   5.971248   7.531058
    10  C    6.999286   6.954445   6.136058   5.077934   6.667281
    11  C    6.011205   5.789514   4.851012   3.732652   5.367782
    12  N    8.132087   7.985841   6.991023   5.838743   7.342553
    13  C    7.981516   7.646193   6.472330   5.256451   6.668603
    14  N    6.745107   6.325513   5.134684   3.906600   5.386614
    15  C    9.117438   9.181501   7.934058   7.643273   6.955122
    16  C    9.676130   9.494762   8.127112   7.703321   7.129459
    17  C    8.880433   8.524112   7.085932   6.512399   6.197191
    18  C    7.700167   7.349627   5.913156   5.256198   5.172637
    19  N    9.490094   8.916589   7.429718   6.749757   6.591910
    20  C    8.820511   8.103904   6.601696   5.774555   5.942735
    21  N    7.672223   7.062523   5.570664   4.708268   5.001431
    22  Zn   6.420039   5.685888   4.263139   3.096656   4.194627
    23  H    1.095030   2.182823   3.476619   4.537604   4.237569
    24  H    1.096202   2.201856   2.811222   3.514027   3.615754
    25  H    1.097452   2.211664   2.837307   4.012859   3.050937
    26  H    2.180084   1.095311   2.121830   2.796179   3.418947
    27  H    2.184016   1.098423   2.143730   3.385290   2.813851
    28  H    4.019865   3.067397   2.217344   1.078373   3.263818
    29  H    3.311010   2.839877   2.152608   3.189479   1.014595
    30  H    5.267212   4.669027   3.295289   3.261156   2.163427
    31  H    5.974727   6.560605   6.154021   5.645781   6.664057
    32  H    7.457637   8.070315   7.772652   7.197520   8.384384
    33  H    7.649508   8.151894   7.555365   6.880956   7.912989
    34  H    6.820478   6.977415   6.592398   5.740819   7.436132
    35  H    8.316123   8.478919   7.907624   6.950361   8.568523
    36  H    4.987564   4.769477   3.950980   2.929384   4.634465
    37  H    9.051322   8.963161   7.993844   6.851539   8.333055
    38  H    8.860272   8.455890   7.193574   5.969478   7.252998
    39  H    9.004269   9.132263   7.901281   7.500145   7.077985
    40  H    8.228746   8.334853   7.147765   7.010742   6.101303
    41  H    9.930960  10.081182   8.885085   8.668252   7.861750
    42  H    9.998797   9.772496   8.423804   8.119855   7.306174
    43  H   10.635444  10.449577   9.061148   8.537752   8.126807
    44  H    7.054637   6.892713   5.539170   4.960892   4.857757
    45  H   10.414698   9.808050   8.324714   7.673912   7.439209
    46  H    9.301579   8.433446   6.946135   6.053546   6.383931
    47  O    7.504801   6.437954   5.148568   3.903703   5.323809
    48  H    7.506956   6.295712   5.062495   3.947381   5.230235
    49  H    8.191938   7.145183   5.927912   4.623536   6.216564
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349435   0.000000
     8  C    7.294301   6.562505   0.000000
     9  C    7.159306   6.192224   1.553261   0.000000
    10  C    6.089063   5.055914   2.546757   1.504857   0.000000
    11  C    4.770764   3.686190   3.422327   2.637188   1.385374
    12  N    6.537964   5.514796   3.491401   2.563669   1.402517
    13  C    5.694162   4.677337   4.540601   3.701521   2.261755
    14  N    4.476791   3.386015   4.541525   3.767217   2.285731
    15  C    5.995789   6.453612   8.270342   8.675535   7.651633
    16  C    5.996986   6.377283   8.990596   9.148006   7.946980
    17  C    4.943018   5.142863   8.337914   8.285481   6.969403
    18  C    3.906057   3.930998   7.134223   7.038075   5.717307
    19  N    5.268797   5.346296   9.157170   8.889437   7.471917
    20  C    4.585294   4.407963   8.618956   8.169919   6.700141
    21  N    3.647078   3.354146   7.355104   6.969332   5.531292
    22  Zn   3.037199   2.039339   6.289100   5.668727   4.252827
    23  H    5.440382   5.620237   7.624922   7.887852   7.801945
    24  H    4.519153   4.498722   5.935919   6.223568   6.104569
    25  H    4.231855   4.724211   7.329142   7.714699   7.416724
    26  H    4.372541   4.129881   7.430574   7.202438   6.817306
    27  H    4.070562   4.362847   8.576352   8.511505   8.000299
    28  H    3.237956   2.186588   6.067760   5.463572   4.641852
    29  H    2.118950   3.189745   8.248193   8.351992   7.548844
    30  H    1.078282   2.167597   7.835220   7.766595   6.622429
    31  H    6.518592   5.902841   1.096507   2.201428   2.824185
    32  H    8.231401   7.514815   1.095146   2.182799   3.482761
    33  H    7.519115   6.862664   1.096709   2.206159   2.832567
    34  H    7.215672   6.201201   2.177126   1.096200   2.129784
    35  H    8.128945   7.117152   2.182173   1.098053   2.141864
    36  H    4.268962   3.215979   3.656276   3.059722   2.216686
    37  H    7.514227   6.515455   3.713728   2.850199   2.151278
    38  H    6.149317   5.206202   5.475037   4.675702   3.295296
    39  H    6.111885   6.378445   7.382011   7.815597   6.853164
    40  H    5.261946   5.883668   8.108550   8.567531   7.578435
    41  H    6.972998   7.502066   9.023424   9.533786   8.583864
    42  H    6.228782   6.779527   9.935114  10.100105   8.883160
    43  H    6.950128   7.204887   9.356916   9.476424   8.278542
    44  H    3.733600   3.777736   6.288016   6.362586   5.160007
    45  H    6.137143   6.269002  10.122922   9.844289   8.420411
    46  H    5.059561   4.763579   9.257084   8.655290   7.158080
    47  O    4.333772   3.257155   7.676427   6.719977   5.338804
    48  H    4.348801   3.404031   8.444108   7.506980   6.174821
    49  H    5.257171   4.111010   7.752391   6.647754   5.294298
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.206136   0.000000
    13  C    2.211860   1.364168   0.000000
    14  N    1.409344   2.215608   1.350005   0.000000
    15  C    7.152064   7.267149   6.530584   6.432227   0.000000
    16  C    7.353691   7.404065   6.448079   6.384715   1.543656
    17  C    6.250034   6.438972   5.338713   5.166798   2.539612
    18  C    4.914114   5.335732   4.252441   3.897414   3.053606
    19  N    6.685156   6.849469   5.601769   5.440684   3.874700
    20  C    5.810492   6.143142   4.817922   4.516965   4.775172
    21  N    4.586835   5.131740   3.867128   3.382519   4.432348
    22  Zn   3.063790   4.216047   3.075198   2.040447   5.977818
    23  H    6.887759   9.002845   8.932912   7.709396  10.156972
    24  H    5.236361   7.297230   7.283684   6.118507   8.838800
    25  H    6.418588   8.464684   8.247686   7.035816   8.553912
    26  H    5.707520   7.908420   7.649632   6.346545   9.928770
    27  H    6.794522   8.983760   8.559341   7.221317   9.679811
    28  H    3.364021   5.479828   5.022568   3.712770   8.360743
    29  H    6.286927   8.233810   7.574310   6.321739   7.127615
    30  H    5.365648   6.893851   5.945601   4.865077   5.221069
    31  H    3.255294   3.927655   4.726950   4.435013   7.867987
    32  H    4.402760   4.418778   5.554689   5.581661   9.231389
    33  H    3.777658   3.373315   4.410500   4.635862   7.663091
    34  H    2.881037   3.356461   4.345290   4.166385   9.431806
    35  H    3.457377   2.697899   4.007236   4.381770   9.277924
    36  H    1.077337   3.261421   3.236682   2.184377   7.471349
    37  H    3.188138   1.014787   2.119808   3.189993   7.702625
    38  H    3.262137   2.162436   1.078333   2.170925   6.349542
    39  H    6.507891   6.424754   5.814564   5.854336   1.097030
    40  H    6.948626   7.387600   6.660596   6.346593   1.097035
    41  H    8.157038   8.181450   7.512413   7.477597   1.094401
    42  H    8.192351   8.395488   7.388043   7.217875   2.172972
    43  H    7.824064   7.570887   6.643058   6.791973   2.172859
    44  H    4.409787   4.943372   4.062033   3.643558   2.919024
    45  H    7.664284   7.728039   6.474736   6.389634   4.337509
    46  H    6.245786   6.575800   5.214334   4.917262   5.828594
    47  O    4.259607   5.211459   4.083512   3.307101   7.770243
    48  H    5.025133   6.145695   5.042950   4.185051   8.290683
    49  H    4.397956   5.048614   3.991306   3.458184   8.373622
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505043   0.000000
    18  C    2.639177   1.385031   0.000000
    19  N    2.563754   1.404635   2.207698   0.000000
    20  C    3.702521   2.263106   2.213022   1.364621   0.000000
    21  N    3.769449   2.286354   1.411401   2.215425   1.348465
    22  Zn   5.639740   4.231052   3.021857   4.230378   3.110344
    23  H   10.749144   9.971736   8.795034  10.576320   9.893271
    24  H    9.463128   8.667252   7.420643   9.342505   8.666105
    25  H    9.187265   8.523648   7.437312   9.217980   8.687998
    26  H   10.190894   9.130077   7.897915   9.445301   8.519437
    27  H    9.936641   8.992016   7.910000   9.317836   8.534129
    28  H    8.395126   7.142933   5.842744   7.313786   6.235524
    29  H    7.376888   6.598600   5.704689   7.051531   6.546003
    30  H    5.128804   4.154065   3.321408   4.499049   4.017999
    31  H    8.647828   8.000353   6.757029   8.869419   8.339437
    32  H   10.016275   9.408830   8.214623  10.247734   9.713101
    33  H    8.431896   7.906813   6.807869   8.796481   8.394213
    34  H    9.879521   8.938153   7.632089   9.480757   8.658587
    35  H    9.706487   8.867254   7.687779   9.423544   8.719208
    36  H    7.737399   6.633116   5.253718   7.090132   6.187075
    37  H    7.854608   6.992873   6.004231   7.408311   6.792765
    38  H    6.070767   4.968069   4.094841   5.080632   4.366012
    39  H    2.197481   2.827469   3.009530   4.186301   4.911615
    40  H    2.197597   2.825851   3.039511   4.157339   4.891786
    41  H    2.173721   3.475846   4.134615   4.712304   5.738275
    42  H    1.099668   2.137325   3.342311   2.835439   4.065274
    43  H    1.099696   2.137568   3.312945   2.875668   4.086687
    44  H    3.065984   2.218296   1.077817   3.264083   3.237458
    45  H    2.851336   2.154834   3.190275   1.014950   2.119442
    46  H    4.676653   3.296865   3.263321   2.162762   1.078380
    47  O    7.152068   5.653654   4.718199   5.158582   3.804550
    48  H    7.622011   6.127584   5.266342   5.538020   4.190956
    49  H    7.729003   6.237886   5.336601   5.692335   4.349202
                   21         22         23         24         25
    21  N    0.000000
    22  Zn   2.039630   0.000000
    23  H    8.753655   7.447603   0.000000
    24  H    7.435635   6.107508   1.773056   0.000000
    25  H    7.569807   6.582944   1.768178   1.777525   0.000000
    26  H    7.475553   5.875988   2.502050   2.541249   3.103295
    27  H    7.601358   6.355804   2.503587   3.099908   2.556497
    28  H    5.173833   3.295908   4.827267   3.774536   4.644852
    29  H    5.683022   5.110169   4.192791   3.878730   2.831319
    30  H    3.239445   3.285210   6.309314   5.408235   4.936075
    31  H    7.024339   5.932829   6.615559   4.917008   6.263805
    32  H    8.446988   7.335347   7.960692   6.367711   7.834036
    33  H    7.177741   6.396173   8.348385   6.621334   7.857015
    34  H    7.444115   5.913970   7.375057   5.817988   7.434947
    35  H    7.596178   6.379266   8.949563   7.304693   8.811353
    36  H    4.923458   3.229573   5.839599   4.224066   5.469463
    37  H    5.875035   5.141314   9.899042   8.177837   9.376738
    38  H    3.663116   3.353864   9.843703   8.218238   9.067682
    39  H    4.387318   5.741450  10.041762   8.599066   8.523553
    40  H    4.394816   5.749903   9.250854   8.021268   7.602189
    41  H    5.496540   7.072200  10.942226   9.664936   9.298331
    42  H    4.327364   6.234971  11.055211   9.898527   9.439736
    43  H    4.317276   6.224441  11.714033  10.363642  10.184552
    44  H    2.185608   3.154578   8.140963   6.690184   6.768667
    45  H    3.189341   5.164376  11.495251  10.307088  10.113697
    46  H    2.169204   3.419251  10.346801   9.191612   9.248628
    47  O    3.392366   2.083798   8.421779   7.307098   7.848653
    48  H    3.927341   2.747840   8.379685   7.443636   7.858513
    49  H    4.020381   2.762026   9.075573   7.920152   8.607271
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.757083   0.000000
    28  H    2.825453   3.892094   0.000000
    29  H    3.852105   2.802413   4.220372   0.000000
    30  H    5.412665   4.939953   4.249509   2.560365   0.000000
    31  H    6.581733   7.633941   5.454168   7.298532   7.090941
    32  H    7.947767   9.156832   6.841375   9.036997   8.813301
    33  H    8.196583   9.216858   6.686267   8.576012   7.922512
    34  H    6.622411   8.065792   5.101407   8.264549   7.945366
    35  H    8.214186   9.565628   6.389752   9.407625   8.696699
    36  H    4.661122   5.799345   2.529682   5.544708   5.024577
    37  H    8.870059   9.973286   6.473634   9.209364   7.822950
    38  H    8.501850   9.312597   5.805977   8.136491   6.244350
    39  H    9.804731   9.740789   8.113902   7.358244   5.487500
    40  H    9.143444   8.783569   7.810044   6.182970   4.482496
    41  H   10.868273  10.549115   9.406583   7.945641   6.168560
    42  H   10.529188  10.102055   8.891213   7.436645   5.254105
    43  H   11.098173  10.931477   9.152915   8.424590   6.121047
    44  H    7.465216   7.533304   5.554774   5.376589   3.297490
    45  H   10.348652  10.152197   8.242781   7.842710   5.313011
    46  H    8.762045   8.812114   6.420311   7.022738   4.587378
    47  O    6.373093   6.969302   3.750692   6.254679   4.658666
    48  H    6.218954   6.691205   3.850470   6.109943   4.689560
    49  H    6.970555   7.722951   4.285606   7.169634   5.601189
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.773115   0.000000
    33  H    1.777531   1.771845   0.000000
    34  H    2.536676   2.499240   3.097693   0.000000
    35  H    3.098378   2.499200   2.553232   1.755877   0.000000
    36  H    3.212202   4.541550   4.207014   2.986363   4.029413
    37  H    4.370858   4.506531   3.427413   3.743209   2.596940
    38  H    5.706171   6.478189   5.209820   5.365569   4.845487
    39  H    7.066821   8.329268   6.706731   8.633878   8.359538
    40  H    7.572682   9.057390   7.609705   9.232566   9.276948
    41  H    8.634283   9.935522   8.349746  10.323888  10.104829
    42  H    9.524914  10.960106   9.417703  10.783253  10.703050
    43  H    9.130648  10.372005   8.711711  10.279298   9.926452
    44  H    5.849029   7.347900   5.952466   6.974039   7.072024
    45  H    9.859218  11.211577   9.727015  10.451814  10.338840
    46  H    9.014846  10.342821   9.098638   9.073337   9.162572
    47  O    7.443800   8.652420   7.909097   6.775476   7.279602
    48  H    8.139185   9.399656   8.732611   7.472934   8.109550
    49  H    7.649416   8.694287   7.989419   6.697138   7.078439
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.218225   0.000000
    38  H    4.249800   2.558129   0.000000
    39  H    6.920049   6.788074   5.663956   0.000000
    40  H    7.112759   7.932996   6.630726   1.783900   0.000000
    41  H    8.478481   8.547044   7.303289   1.766935   1.767956
    42  H    8.490343   8.889712   7.016653   3.094540   2.537696
    43  H    8.328768   7.896403   6.121346   2.536049   3.094614
    44  H    4.695503   5.630915   4.131016   2.654729   2.735258
    45  H    8.087564   8.230351   5.860540   4.764347   4.720494
    46  H    6.613406   7.217597   4.707436   5.974660   5.945845
    47  O    4.401141   6.045733   4.163918   7.602186   7.611469
    48  H    5.007215   6.998168   5.135567   8.226511   8.057435
    49  H    4.676774   5.789817   3.998555   8.123573   8.304084
                   41         42         43         44         45
    41  H    0.000000
    42  H    2.490931   0.000000
    43  H    2.491402   1.760576   0.000000
    44  H    4.000140   3.841740   3.783108   0.000000
    45  H    5.008946   2.863882   2.934048   4.221920   0.000000
    46  H    6.765252   4.940504   4.972723   4.250280   2.557017
    47  O    8.852441   7.634566   7.622691   5.110676   5.879222
    48  H    9.363474   7.987005   8.152673   5.703441   6.188363
    49  H    9.448663   8.274527   8.093014   5.727483   6.364335
                   46         47         48         49
    46  H    0.000000
    47  O    3.472847   0.000000
    48  H    3.730496   0.977663   0.000000
    49  H    3.929194   0.977437   1.611070   0.000000
 Stoichiometry    C15H26N6OZn(2+)
 Framework group  C1[X(C15H26N6OZn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.371486   -3.105702    1.864286
      2          6           0       -3.915108   -3.444754    0.418299
      3          6           0       -2.558600   -2.883311    0.099652
      4          6           0       -2.158556   -1.794988   -0.658141
      5          7           0       -1.370326   -3.391507    0.647030
      6          6           0       -0.315961   -2.632670    0.233881
      7          7           0       -0.760224   -1.640211   -0.565262
      8          6           0       -3.149736    3.770471    2.277488
      9          6           0       -3.134813    3.929430    0.732454
     10          6           0       -1.972982    3.224722    0.085826
     11          6           0       -1.761374    1.890861   -0.222880
     12          7           0       -0.783958    3.867578   -0.288354
     13          6           0        0.092776    2.952989   -0.794139
     14          7           0       -0.472732    1.727383   -0.769623
     15          6           0        4.088910   -0.070763    3.393505
     16          6           0        4.878058   -0.272700    2.082269
     17          6           0        3.992486   -0.293494    0.865518
     18          6           0        2.628160   -0.110648    0.712250
     19          7           0        4.467392   -0.527521   -0.435518
     20          6           0        3.426793   -0.485467   -1.317322
     21          7           0        2.282447   -0.231267   -0.650830
     22         30           0        0.344027   -0.075402   -1.265909
     23          1           0       -5.368535   -3.520781    2.045101
     24          1           0       -4.421806   -2.021841    2.020407
     25          1           0       -3.695553   -3.530412    2.617371
     26          1           0       -4.636925   -3.038770   -0.298542
     27          1           0       -3.914955   -4.533965    0.276341
     28          1           0       -2.773487   -1.145017   -1.260043
     29          1           0       -1.308566   -4.203895    1.251691
     30          1           0        0.710325   -2.814858    0.509989
     31          1           0       -3.222684    2.715313    2.566707
     32          1           0       -4.014009    4.296751    2.696303
     33          1           0       -2.245748    4.190794    2.734550
     34          1           0       -4.067896    3.530268    0.318111
     35          1           0       -3.113478    4.996012    0.472325
     36          1           0       -2.432688    1.061948   -0.071575
     37          1           0       -0.608756    4.863268   -0.200615
     38          1           0        1.082661    3.193971   -1.147493
     39          1           0        3.552621    0.886241    3.397182
     40          1           0        3.367549   -0.880720    3.558110
     41          1           0        4.778021   -0.064491    4.243682
     42          1           0        5.443062   -1.214553    2.136596
     43          1           0        5.622789    0.529482    1.976383
     44          1           0        1.897114    0.106788    1.473816
     45          1           0        5.436904   -0.700730   -0.680809
     46          1           0        3.527696   -0.635056   -2.380499
     47          8           0        0.213501   -0.238085   -3.339242
     48          1           0        0.111722   -1.089281   -3.809274
     49          1           0        0.116215    0.515232   -3.954410
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1966683      0.1531421      0.1179278
 Standard basis: LANL2DZ (5D, 7F)
 There are   270 symmetry adapted cartesian basis functions of A   symmetry.
 There are   268 symmetry adapted basis functions of A   symmetry.
   268 basis functions,   693 primitive gaussians,   270 cartesian basis functions
    88 alpha electrons       88 beta electrons
       nuclear repulsion energy      2014.8162572998 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12814 LenP2D=   49830.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   268 RedAO= T EigKep=  1.61D-03  NBF=   268
 NBsUse=   268 1.00D-06 EigRej= -1.00D+00 NBFU=   268
 Initial guess from the checkpoint file:  "crystal_high_re_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999956    0.004405   -0.001774    0.008100 Ang=   1.08 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1056.09087962     A.U. after   13 cycles
            NFock= 13  Conv=0.38D-08     -V/T= 1.9603
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12814 LenP2D=   49830.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000015753    0.000068449    0.000060245
      3        6           0.000063359   -0.000100307    0.000050579
      4        6           0.000026183    0.000035076   -0.000045665
      5        7          -0.000124913    0.000004935   -0.000021820
      6        6          -0.000015945    0.000006678   -0.000100189
      7        7           0.000062552    0.000028983    0.000074030
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000070066    0.000019909    0.000032973
     10        6           0.000089790   -0.000003146   -0.000248393
     11        6           0.000023672    0.000013389    0.000188651
     12        7          -0.000050490    0.000013151    0.000144470
     13        6          -0.000037585   -0.000132187    0.000016126
     14        7          -0.000000858    0.000036366   -0.000088671
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000004671   -0.000031508    0.000007283
     17        6          -0.000000494   -0.000133979   -0.000035715
     18        6           0.000027580    0.000186517   -0.000019587
     19        7          -0.000028140    0.000032837    0.000054662
     20        6          -0.000010075    0.000123652   -0.000061668
     21        7          -0.000015080   -0.000261799    0.000071881
     22       30          -0.000035051    0.000201569   -0.000084738
     23        1           0.000004359    0.000015216    0.000010360
     24        1           0.000004570    0.000001108    0.000011439
     25        1           0.000004658    0.000008569    0.000001624
     26        1           0.000019445   -0.000003554   -0.000004008
     27        1          -0.000012122   -0.000013534    0.000000691
     28        1          -0.000000956   -0.000050579   -0.000049665
     29        1          -0.000000803   -0.000006114   -0.000016876
     30        1           0.000000950    0.000005597    0.000015064
     31        1          -0.000000778    0.000061295   -0.000056913
     32        1          -0.000015646    0.000021098    0.000024248
     33        1          -0.000032065   -0.000045148    0.000018451
     34        1           0.000079833   -0.000016302    0.000041608
     35        1          -0.000029078   -0.000064490   -0.000015839
     36        1          -0.000007572    0.000000500   -0.000082541
     37        1           0.000014165   -0.000002900   -0.000003805
     38        1          -0.000000777    0.000028663    0.000019217
     39        1           0.000020207   -0.000028537   -0.000005970
     40        1           0.000005496    0.000005360   -0.000011549
     41        1          -0.000000439    0.000001059   -0.000009709
     42        1          -0.000005176    0.000026046   -0.000006995
     43        1          -0.000030619    0.000003494    0.000012723
     44        1           0.000007779    0.000008624    0.000015072
     45        1          -0.000005318    0.000002231   -0.000007620
     46        1           0.000015346    0.000006181   -0.000008660
     47        8           0.000083931   -0.000014103   -0.000017462
     48        1          -0.000037671   -0.000012018    0.000080178
     49        1           0.000006839   -0.000041685    0.000038815
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000261799 RMS     0.000058154

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000112968 RMS     0.000029789
 Search for a local minimum.
 Step number  43 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   20   21   22   23   24
                                                     25   26   27   28   29
                                                     30   31   32   33   35
                                                     34   36   38   37   39
                                                     40   41   42   43
 DE= -1.04D-03 DEPred=-1.06D-03 R= 9.84D-01
 TightC=F SS=  1.41D+00  RLast= 8.12D-01 DXNew= 7.5834D-01 2.4356D+00
 Trust test= 9.84D-01 RLast= 8.12D-01 DXMaxT set to 7.58D-01
 ITU=  1 -1  0  0  0  0  0  0 -1  1  1  0  1  0  0  0  0  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  0
     Eigenvalues ---    0.00018   0.00058   0.00097   0.00189   0.00227
     Eigenvalues ---    0.00228   0.00232   0.00295   0.00552   0.00785
     Eigenvalues ---    0.00973   0.01254   0.01440   0.01476   0.01611
     Eigenvalues ---    0.01794   0.01850   0.01855   0.01904   0.01991
     Eigenvalues ---    0.02011   0.02031   0.02211   0.02257   0.02334
     Eigenvalues ---    0.03059   0.03146   0.03332   0.04038   0.04055
     Eigenvalues ---    0.04135   0.04297   0.04454   0.04706   0.04923
     Eigenvalues ---    0.05285   0.05304   0.05330   0.05346   0.05378
     Eigenvalues ---    0.05405   0.05549   0.05561   0.05581   0.06331
     Eigenvalues ---    0.06825   0.08270   0.09286   0.09350   0.09410
     Eigenvalues ---    0.09433   0.10831   0.11309   0.11573   0.12269
     Eigenvalues ---    0.12801   0.12891   0.12961   0.15302   0.15793
     Eigenvalues ---    0.15910   0.15965   0.15993   0.15994   0.15996
     Eigenvalues ---    0.15999   0.15999   0.16000   0.16003   0.16008
     Eigenvalues ---    0.16009   0.16014   0.16029   0.16060   0.16091
     Eigenvalues ---    0.16130   0.16469   0.16623   0.19490   0.21032
     Eigenvalues ---    0.21975   0.22619   0.22769   0.22854   0.23219
     Eigenvalues ---    0.23489   0.23716   0.24495   0.24835   0.25099
     Eigenvalues ---    0.26009   0.26090   0.27411   0.27903   0.29280
     Eigenvalues ---    0.31879   0.32060   0.32338   0.33712   0.33719
     Eigenvalues ---    0.33759   0.33776   0.33837   0.33915   0.33963
     Eigenvalues ---    0.34053   0.34090   0.34144   0.34171   0.34240
     Eigenvalues ---    0.34274   0.34413   0.35743   0.36095   0.36198
     Eigenvalues ---    0.36319   0.36345   0.36381   0.37946   0.39207
     Eigenvalues ---    0.39984   0.42566   0.42832   0.43100   0.44675
     Eigenvalues ---    0.45279   0.45450   0.45503   0.45575   0.46138
     Eigenvalues ---    0.47805   0.49361   0.49856   0.51821   0.53064
     Eigenvalues ---    0.54403   0.54834   0.558271000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    43   42   41
 RFO step:  Lambda=-1.20500237D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    3.33949   -0.11433   -2.22516
 Iteration  1 RMS(Cart)=  0.04822790 RMS(Int)=  0.00090786
 Iteration  2 RMS(Cart)=  0.00153293 RMS(Int)=  0.00014952
 New curvilinear step failed, DQL= 9.92D-06 SP=-3.00D-01.
 ITry= 1 IFail=1 DXMaxC= 2.86D-01 DCOld= 1.00D+10 DXMaxT= 7.58D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04654083 RMS(Int)=  0.00085088
 Iteration  2 RMS(Cart)=  0.00143273 RMS(Int)=  0.00014592
 New curvilinear step failed, DQL= 8.76D-06 SP=-3.06D-01.
 ITry= 2 IFail=1 DXMaxC= 2.76D-01 DCOld= 1.00D+10 DXMaxT= 7.58D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04486667 RMS(Int)=  0.00079612
 Iteration  2 RMS(Cart)=  0.00133635 RMS(Int)=  0.00014248
 New curvilinear step failed, DQL= 7.71D-06 SP=-3.12D-01.
 ITry= 3 IFail=1 DXMaxC= 2.67D-01 DCOld= 1.00D+10 DXMaxT= 7.58D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04320695 RMS(Int)=  0.00074355
 Iteration  2 RMS(Cart)=  0.00124380 RMS(Int)=  0.00013922
 New curvilinear step failed, DQL= 6.77D-06 SP=-3.19D-01.
 ITry= 4 IFail=1 DXMaxC= 2.58D-01 DCOld= 1.00D+10 DXMaxT= 7.58D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04156342 RMS(Int)=  0.00069315
 Iteration  2 RMS(Cart)=  0.00115505 RMS(Int)=  0.00013612
 New curvilinear step failed, DQL= 5.91D-06 SP=-3.25D-01.
 ITry= 5 IFail=1 DXMaxC= 2.48D-01 DCOld= 1.00D+10 DXMaxT= 7.58D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03993811 RMS(Int)=  0.00064492
 Iteration  2 RMS(Cart)=  0.00107005 RMS(Int)=  0.00013318
 New curvilinear step failed, DQL= 5.15D-06 SP=-3.32D-01.
 ITry= 6 IFail=1 DXMaxC= 2.39D-01 DCOld= 1.00D+10 DXMaxT= 7.58D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03833338 RMS(Int)=  0.00059881
 Iteration  2 RMS(Cart)=  0.00098880 RMS(Int)=  0.00013041
 New curvilinear step failed, DQL= 4.47D-06 SP=-3.39D-01.
 ITry= 7 IFail=1 DXMaxC= 2.30D-01 DCOld= 1.00D+10 DXMaxT= 7.58D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03675195 RMS(Int)=  0.00055481
 Iteration  2 RMS(Cart)=  0.00091125 RMS(Int)=  0.00012780
 New curvilinear step failed, DQL= 3.86D-06 SP=-3.47D-01.
 ITry= 8 IFail=1 DXMaxC= 2.20D-01 DCOld= 1.00D+10 DXMaxT= 7.58D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03519702 RMS(Int)=  0.00051292
 Iteration  2 RMS(Cart)=  0.00083739 RMS(Int)=  0.00012536
 New curvilinear step failed, DQL= 3.32D-06 SP=-3.54D-01.
 ITry= 9 IFail=1 DXMaxC= 2.11D-01 DCOld= 1.00D+10 DXMaxT= 7.58D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03367229 RMS(Int)=  0.00047310
 Iteration  2 RMS(Cart)=  0.00076713 RMS(Int)=  0.00012307
 New curvilinear step failed, DQL= 2.84D-06 SP=-3.62D-01.
 ITry=10 IFail=1 DXMaxC= 2.02D-01 DCOld= 1.00D+10 DXMaxT= 7.58D-01 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00966011 RMS(Int)=  0.01500448 XScale=  4.99947539
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00966219 RMS(Int)=  0.01125422 XScale=  2.49951627
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00967137 RMS(Int)=  0.00750792 XScale=  1.66622430
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00969666 RMS(Int)=  0.00377219 XScale=  1.24954712
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00977647 RMS(Int)=  0.00035119 XScale=  0.99935688
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00054929 RMS(Int)=  0.00013714 XScale=  0.99928838
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00000869 RMS(Int)=  0.00013683 XScale=  0.99943230
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00001844 RMS(Int)=  0.00002332 XScale=  5.06440192
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00001849 RMS(Int)=  0.00001776 XScale=  2.53238256
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00001855 RMS(Int)=  0.00001235 XScale=  1.68839149
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00001864 RMS(Int)=  0.00000741 XScale=  1.26641392
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00001882 RMS(Int)=  0.00000473 XScale=  1.01325683
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000034 RMS(Int)=  0.00000473 XScale=  1.01332151
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39523   0.00004   0.00011   0.00000   0.00001  -6.39522
    Y1       -5.00426   0.00004  -0.00001   0.00000   0.00002  -5.00424
    Z1        5.81251   0.00000  -0.00001   0.00000   0.00000   5.81251
    X8       -3.86643  -0.00006  -0.00004   0.00000   0.00001  -3.86642
    Y8        7.95293  -0.00002   0.00007   0.00000  -0.00002   7.95291
    Z8        5.10348  -0.00001   0.00000   0.00000   0.00000   5.10348
   X15        9.87687   0.00002  -0.00007   0.00000  -0.00002   9.87685
   Y15        0.52824  -0.00001  -0.00006   0.00000   0.00001   0.52824
   Z15        4.60240  -0.00001   0.00001   0.00000   0.00000   4.60240
    R1        2.93615   0.00002   0.00028   0.00030   0.00060   2.93674
    R2        2.06931   0.00000   0.00020  -0.00007   0.00013   2.06944
    R3        2.07152   0.00000  -0.00003   0.00038   0.00035   2.07187
    R4        2.07388   0.00000  -0.00018  -0.00006  -0.00025   2.07363
    R5        2.83891   0.00002  -0.00010  -0.00002  -0.00012   2.83879
    R6        2.06984  -0.00001  -0.00001   0.00004   0.00003   2.06987
    R7        2.07572   0.00001  -0.00011   0.00005  -0.00007   2.07565
    R8        2.61762   0.00007  -0.00001   0.00035   0.00023   2.61785
    R9        2.65228  -0.00011  -0.00012  -0.00062  -0.00070   2.65157
   R10        2.66439   0.00000  -0.00007  -0.00016  -0.00028   2.66411
   R11        2.03783  -0.00001  -0.00003   0.00004   0.00002   2.03785
   R12        2.57600   0.00005  -0.00002   0.00036   0.00041   2.57641
   R13        1.91731  -0.00001   0.00002   0.00009   0.00011   1.91741
   R14        2.55006  -0.00004  -0.00001  -0.00013  -0.00014   2.54992
   R15        2.03766   0.00000  -0.00001   0.00004   0.00002   2.03768
   R16        3.85379   0.00002   0.00027  -0.00038  -0.00016   3.85363
   R17        2.93524  -0.00001   0.00045   0.00124   0.00174   2.93698
   R18        2.07210  -0.00008   0.00001   0.00177   0.00178   2.07388
   R19        2.06953   0.00003  -0.00029  -0.00014  -0.00043   2.06909
   R20        2.07248  -0.00004   0.00028   0.00178   0.00206   2.07454
   R21        2.84377   0.00004  -0.00048  -0.00107  -0.00179   2.84198
   R22        2.07152  -0.00007  -0.00046   0.00125   0.00079   2.07231
   R23        2.07502  -0.00006   0.00000   0.00144   0.00144   2.07646
   R24        2.61798  -0.00004  -0.00037   0.00038  -0.00021   2.61777
   R25        2.65037  -0.00011   0.00044   0.00060   0.00105   2.65142
   R26        2.66327  -0.00001   0.00021   0.00046   0.00046   2.66373
   R27        2.03587  -0.00002  -0.00006   0.00036   0.00030   2.03618
   R28        2.57790   0.00002  -0.00002   0.00050   0.00049   2.57839
   R29        1.91767   0.00000  -0.00002   0.00041   0.00040   1.91807
   R30        2.55114  -0.00008  -0.00001   0.00023   0.00021   2.55135
   R31        2.03775  -0.00001   0.00001   0.00037   0.00037   2.03813
   R32        3.85589  -0.00005   0.00121  -0.00236  -0.00140   3.85448
   R33        2.91709  -0.00002  -0.00022   0.00100   0.00086   2.91794
   R34        2.07309  -0.00003   0.00022   0.00115   0.00137   2.07446
   R35        2.07310  -0.00001  -0.00014   0.00109   0.00094   2.07404
   R36        2.06812  -0.00001  -0.00008  -0.00008  -0.00016   2.06796
   R37        2.84412  -0.00003   0.00010  -0.00020  -0.00021   2.84391
   R38        2.07807  -0.00003  -0.00004   0.00104   0.00100   2.07907
   R39        2.07812  -0.00002  -0.00004   0.00102   0.00099   2.07911
   R40        2.61733  -0.00003   0.00023   0.00003  -0.00003   2.61730
   R41        2.65437  -0.00004  -0.00002  -0.00006   0.00000   2.65438
   R42        2.66716   0.00000   0.00030  -0.00032  -0.00022   2.66694
   R43        2.03678   0.00001   0.00000   0.00018   0.00018   2.03696
   R44        2.57876  -0.00002  -0.00024   0.00056   0.00048   2.57924
   R45        1.91798   0.00000   0.00000   0.00015   0.00016   1.91813
   R46        2.54823  -0.00001  -0.00001  -0.00002  -0.00001   2.54822
   R47        2.03784   0.00001   0.00001   0.00003   0.00003   2.03788
   R48        3.85434  -0.00004  -0.00017   0.00023  -0.00012   3.85422
   R49        3.93781  -0.00010  -0.00079  -0.00644  -0.00723   3.93058
   R50        1.84751  -0.00001   0.00003   0.00045   0.00048   1.84799
   R51        1.84709  -0.00006   0.00000   0.00092   0.00092   1.84801
    A1        1.91601   0.00002  -0.00003   0.00011   0.00007   1.91609
    A2        1.94098   0.00001  -0.00017   0.00005  -0.00012   1.94086
    A3        1.95332   0.00000  -0.00019  -0.00016  -0.00035   1.95297
    A4        1.88544  -0.00002  -0.00009  -0.00019  -0.00028   1.88516
    A5        1.87632  -0.00001   0.00037   0.00005   0.00041   1.87674
    A6        1.88934  -0.00001   0.00014   0.00014   0.00028   1.88962
    A7        1.96175   0.00004  -0.00114  -0.00048  -0.00166   1.96009
    A8        1.91200   0.00000   0.00005  -0.00005  -0.00002   1.91198
    A9        1.91421  -0.00002   0.00016   0.00002   0.00024   1.91445
   A10        1.89412  -0.00003   0.00045   0.00055   0.00102   1.89513
   A11        1.92096   0.00000   0.00039   0.00027   0.00067   1.92163
   A12        1.85778   0.00000   0.00015  -0.00031  -0.00016   1.85762
   A13        2.30561   0.00001  -0.00020  -0.00068  -0.00102   2.30459
   A14        2.14890   0.00001  -0.00001   0.00075   0.00088   2.14977
   A15        1.82692  -0.00002   0.00006  -0.00007  -0.00003   1.82690
   A16        1.91414   0.00001   0.00000   0.00016   0.00021   1.91435
   A17        2.23220  -0.00001  -0.00011   0.00010  -0.00003   2.23217
   A18        2.13667  -0.00001   0.00010  -0.00023  -0.00016   2.13651
   A19        1.91249   0.00002  -0.00006   0.00000  -0.00006   1.91242
   A20        2.18204  -0.00001   0.00001   0.00019   0.00020   2.18224
   A21        2.18863  -0.00001   0.00006  -0.00020  -0.00014   2.18849
   A22        1.91161   0.00002   0.00007   0.00012   0.00013   1.91175
   A23        2.17063  -0.00001  -0.00009   0.00000  -0.00008   2.17055
   A24        2.20093   0.00000   0.00006  -0.00014  -0.00008   2.20085
   A25        1.85958  -0.00003  -0.00004  -0.00022  -0.00025   1.85933
   A26        2.21257   0.00000  -0.00054  -0.00267  -0.00353   2.20904
   A27        2.20127   0.00003  -0.00041   0.00199   0.00177   2.20304
   A28        1.94066  -0.00006  -0.00058  -0.00030  -0.00088   1.93978
   A29        1.91644   0.00002   0.00021  -0.00074  -0.00053   1.91591
   A30        1.94702   0.00005   0.00055   0.00136   0.00191   1.94893
   A31        1.88500   0.00002   0.00085   0.00018   0.00103   1.88603
   A32        1.88990  -0.00001  -0.00054  -0.00042  -0.00096   1.88894
   A33        1.88278  -0.00002  -0.00048  -0.00010  -0.00058   1.88220
   A34        1.96808   0.00003   0.00050  -0.00160  -0.00166   1.96642
   A35        1.90767  -0.00001  -0.00007   0.00023   0.00028   1.90795
   A36        1.91265   0.00000   0.00018   0.00164   0.00201   1.91466
   A37        1.90100  -0.00001  -0.00158  -0.00106  -0.00247   1.89853
   A38        1.91566  -0.00002   0.00069   0.00075   0.00162   1.91728
   A39        1.85531   0.00001   0.00025   0.00013   0.00030   1.85561
   A40        2.29769  -0.00003  -0.00032  -0.00042  -0.00105   2.29664
   A41        2.15859  -0.00001   0.00024  -0.00016   0.00023   2.15882
   A42        1.82593   0.00004  -0.00006   0.00048   0.00050   1.82643
   A43        1.91537  -0.00002   0.00031   0.00000   0.00027   1.91563
   A44        2.23233   0.00005  -0.00075  -0.00051  -0.00128   2.23105
   A45        2.13529  -0.00002   0.00051   0.00046   0.00094   2.13624
   A46        1.91397  -0.00003  -0.00020  -0.00091  -0.00118   1.91278
   A47        2.18100   0.00003   0.00029   0.00082   0.00115   2.18215
   A48        2.18820   0.00000  -0.00010   0.00005  -0.00001   2.18819
   A49        1.90997   0.00001   0.00029   0.00088   0.00108   1.91105
   A50        2.16716  -0.00004  -0.00003  -0.00029  -0.00027   2.16689
   A51        2.20603   0.00003  -0.00025  -0.00059  -0.00080   2.20524
   A52        1.85955  -0.00001  -0.00031  -0.00045  -0.00067   1.85888
   A53        2.16862  -0.00002  -0.00008  -0.00178  -0.00227   2.16635
   A54        2.25237   0.00003   0.00027   0.00193   0.00246   2.25483
   A55        1.94645   0.00000  -0.00009   0.00033   0.00023   1.94668
   A56        1.94660  -0.00001   0.00006   0.00035   0.00041   1.94702
   A57        1.91636  -0.00001   0.00011  -0.00040  -0.00029   1.91607
   A58        1.89877   0.00001  -0.00012  -0.00010  -0.00022   1.89855
   A59        1.87571   0.00000  -0.00011  -0.00019  -0.00030   1.87542
   A60        1.87728   0.00001   0.00015  -0.00002   0.00013   1.87741
   A61        1.96896  -0.00001   0.00040  -0.00093  -0.00086   1.96811
   A62        1.91001   0.00000  -0.00028   0.00093   0.00079   1.91080
   A63        1.90982   0.00000   0.00001   0.00017   0.00021   1.91003
   A64        1.90755   0.00000  -0.00014  -0.00001  -0.00004   1.90750
   A65        1.90785   0.00000  -0.00006  -0.00007  -0.00002   1.90783
   A66        1.85624   0.00000   0.00006  -0.00005  -0.00003   1.85620
   A67        2.30130  -0.00004   0.00053  -0.00083  -0.00075   2.30056
   A68        2.15578   0.00002  -0.00053   0.00077   0.00068   2.15646
   A69        1.82610   0.00002   0.00001   0.00006   0.00007   1.82617
   A70        1.91439  -0.00003  -0.00015   0.00013   0.00008   1.91447
   A71        2.23517   0.00000   0.00016  -0.00015  -0.00005   2.23512
   A72        2.13352   0.00003   0.00000   0.00001  -0.00004   2.13348
   A73        1.91301   0.00001   0.00009  -0.00020  -0.00016   1.91285
   A74        2.18370   0.00000  -0.00002   0.00015   0.00016   2.18387
   A75        2.18647  -0.00002  -0.00008   0.00005   0.00000   2.18647
   A76        1.91086  -0.00003   0.00009  -0.00004  -0.00006   1.91081
   A77        2.16694   0.00000  -0.00004  -0.00001   0.00001   2.16695
   A78        2.20539   0.00003  -0.00005   0.00004   0.00005   2.20543
   A79        1.86041   0.00002  -0.00002   0.00005   0.00007   1.86048
   A80        2.11472   0.00001   0.00056  -0.00144  -0.00163   2.11309
   A81        2.30753  -0.00003  -0.00047   0.00141   0.00154   2.30907
   A82        1.95803   0.00001  -0.00284   0.00085  -0.00221   1.95582
   A83        1.93089   0.00000   0.00101   0.00260   0.00395   1.93484
   A84        1.82143  -0.00007   0.00191  -0.00580  -0.00398   1.81746
   A85        1.95475   0.00000   0.00051  -0.00385  -0.00387   1.95088
   A86        1.86075   0.00009  -0.00175   0.00377   0.00230   1.86305
   A87        1.93223  -0.00002   0.00137   0.00246   0.00390   1.93613
   A88        2.15658  -0.00009   0.00018  -0.00271  -0.00264   2.15394
   A89        2.18007   0.00004   0.00043   0.00320   0.00352   2.18359
   A90        1.93699   0.00004   0.00016  -0.00048  -0.00044   1.93656
    D1        3.12637  -0.00001   0.00189  -0.00057   0.00131   3.12768
    D2        1.01919   0.00000   0.00204  -0.00092   0.00113   1.02032
    D3       -1.01387   0.00000   0.00173  -0.00053   0.00120  -1.01267
    D4        1.04080  -0.00001   0.00214  -0.00043   0.00169   1.04249
    D5       -1.06638  -0.00001   0.00229  -0.00079   0.00151  -1.06487
    D6       -3.09944   0.00000   0.00198  -0.00040   0.00158  -3.09786
    D7       -1.07480   0.00000   0.00221  -0.00054   0.00166  -1.07314
    D8        3.10121   0.00000   0.00235  -0.00089   0.00147   3.10269
    D9        1.06815   0.00001   0.00204  -0.00051   0.00155   1.06970
   D10       -1.81675  -0.00001   0.01839   0.00270   0.02117  -1.79558
   D11        1.25090  -0.00001   0.01473   0.00288   0.01768   1.26858
   D12        0.30069   0.00000   0.01803   0.00272   0.02078   0.32146
   D13       -2.91484   0.00000   0.01437   0.00290   0.01728  -2.89756
   D14        2.32729  -0.00001   0.01869   0.00281   0.02153   2.34883
   D15       -0.88824  -0.00001   0.01503   0.00299   0.01804  -0.87020
   D16        3.07049  -0.00005  -0.00386   0.00035  -0.00356   3.06693
   D17       -0.09127  -0.00003  -0.00478   0.00212  -0.00265  -0.09392
   D18       -0.00711  -0.00005  -0.00068   0.00017  -0.00057  -0.00768
   D19        3.11432  -0.00003  -0.00160   0.00194   0.00033   3.11465
   D20       -3.08113   0.00003   0.00324   0.00090   0.00420  -3.07693
   D21        0.06791   0.00002   0.00403   0.00174   0.00580   0.07371
   D22        0.00377   0.00003   0.00044   0.00100   0.00147   0.00524
   D23       -3.13037   0.00002   0.00123   0.00184   0.00306  -3.12731
   D24        0.00793   0.00005   0.00068  -0.00126  -0.00052   0.00741
   D25       -2.99048   0.00003   0.00808   0.00504   0.01316  -2.97732
   D26       -3.11481   0.00003   0.00154  -0.00292  -0.00137  -3.11618
   D27        0.16997   0.00001   0.00894   0.00338   0.01231   0.18228
   D28        0.00108  -0.00001  -0.00003  -0.00185  -0.00187  -0.00078
   D29       -3.13630  -0.00002   0.00011   0.00182   0.00187  -3.13443
   D30        3.13519   0.00001  -0.00082  -0.00269  -0.00347   3.13172
   D31       -0.00219   0.00000  -0.00068   0.00098   0.00027  -0.00192
   D32       -0.00542  -0.00003  -0.00040   0.00189   0.00145  -0.00398
   D33        2.99418  -0.00001  -0.00769  -0.00485  -0.01273   2.98145
   D34        3.13187  -0.00001  -0.00054  -0.00187  -0.00237   3.12949
   D35       -0.15171   0.00001  -0.00783  -0.00861  -0.01655  -0.16826
   D36        0.81257   0.00002  -0.00001   0.00381   0.00405   0.81662
   D37        3.00926   0.00002  -0.00080   0.00138   0.00033   3.00958
   D38       -1.19514  -0.00004   0.00242   0.00227   0.00463  -1.19050
   D39       -2.15886   0.00000   0.00871   0.01158   0.02062  -2.13824
   D40        0.03783   0.00001   0.00792   0.00915   0.01689   0.05472
   D41        2.11663  -0.00006   0.01114   0.01004   0.02120   2.13782
   D42       -1.05268   0.00000   0.00142  -0.00267  -0.00123  -1.05391
   D43        1.06439   0.00000  -0.00029  -0.00492  -0.00528   1.05911
   D44        3.09112   0.00000   0.00006  -0.00371  -0.00362   3.08749
   D45       -3.13778   0.00001   0.00060  -0.00222  -0.00161  -3.13939
   D46       -1.02070   0.00000  -0.00112  -0.00448  -0.00566  -1.02636
   D47        1.00602   0.00001  -0.00077  -0.00327  -0.00400   1.00202
   D48        1.05904  -0.00002   0.00071  -0.00248  -0.00175   1.05729
   D49       -3.10707  -0.00002  -0.00101  -0.00473  -0.00580  -3.11287
   D50       -1.08035  -0.00002  -0.00065  -0.00352  -0.00414  -1.08449
   D51        1.37724   0.00002   0.06323   0.04316   0.10635   1.48359
   D52       -1.70922   0.00004   0.06886   0.04582   0.11476  -1.59446
   D53       -0.74362   0.00003   0.06409   0.04467   0.10881  -0.63480
   D54        2.45311   0.00005   0.06972   0.04733   0.11723   2.57034
   D55       -2.76824   0.00003   0.06431   0.04471   0.10896  -2.65928
   D56        0.42848   0.00005   0.06994   0.04736   0.11737   0.54586
   D57       -3.09240  -0.00002   0.00474   0.00200   0.00705  -3.08535
   D58        0.02808   0.00004   0.00462  -0.00087   0.00379   0.03187
   D59        0.00179  -0.00004  -0.00009  -0.00029  -0.00019   0.00160
   D60        3.12226   0.00002  -0.00021  -0.00317  -0.00344   3.11882
   D61        3.09741   0.00001  -0.00427   0.00005  -0.00445   3.09296
   D62       -0.05110   0.00000  -0.00503  -0.00453  -0.00967  -0.06077
   D63       -0.00161   0.00003   0.00010   0.00212   0.00209   0.00048
   D64        3.13306   0.00002  -0.00066  -0.00246  -0.00313   3.12994
   D65       -0.00134   0.00003   0.00004  -0.00162  -0.00177  -0.00311
   D66        3.06824   0.00002  -0.00184  -0.00562  -0.00783   3.06041
   D67       -3.12321  -0.00002   0.00015   0.00107   0.00130  -3.12190
   D68       -0.05363  -0.00003  -0.00173  -0.00293  -0.00476  -0.05839
   D69        0.00084  -0.00001  -0.00008  -0.00325  -0.00332  -0.00248
   D70       -3.13454  -0.00001  -0.00133  -0.00441  -0.00560  -3.14014
   D71       -3.13380   0.00000   0.00069   0.00135   0.00192  -3.13188
   D72        0.01400   0.00001  -0.00056   0.00019  -0.00036   0.01364
   D73        0.00029  -0.00002   0.00002   0.00295   0.00308   0.00338
   D74       -3.06464   0.00000   0.00209   0.00743   0.00983  -3.05481
   D75        3.13550  -0.00002   0.00130   0.00415   0.00543   3.14093
   D76        0.07057   0.00000   0.00338   0.00862   0.01218   0.08275
   D77       -0.18764   0.00001  -0.01599  -0.02052  -0.03637  -0.22401
   D78       -2.37127   0.00001  -0.01564  -0.02163  -0.03689  -2.40816
   D79        1.79598  -0.00002  -0.01617  -0.02484  -0.04090   1.75508
   D80        2.86502  -0.00001  -0.01837  -0.02563  -0.04408   2.82094
   D81        0.68139  -0.00001  -0.01803  -0.02673  -0.04460   0.63679
   D82       -1.43455  -0.00004  -0.01856  -0.02994  -0.04860  -1.48315
   D83       -1.06544   0.00000  -0.00020   0.00055   0.00037  -1.06507
   D84        3.09006   0.00000  -0.00009   0.00051   0.00044   3.09050
   D85        1.06250  -0.00001  -0.00001  -0.00005  -0.00009   1.06241
   D86        1.06143   0.00000  -0.00038   0.00090   0.00054   1.06198
   D87       -1.06625   0.00000  -0.00026   0.00087   0.00062  -1.06564
   D88       -3.09381  -0.00001  -0.00018   0.00030   0.00009  -3.09373
   D89        3.14062   0.00000  -0.00008   0.00084   0.00078   3.14139
   D90        1.01293   0.00000   0.00003   0.00081   0.00085   1.01378
   D91       -1.01463   0.00000   0.00011   0.00024   0.00032  -1.01431
   D92        0.05425   0.00002  -0.00133  -0.00339  -0.00478   0.04946
   D93       -3.08625   0.00000  -0.00114  -0.00436  -0.00561  -3.09187
   D94        2.18332   0.00002  -0.00152  -0.00283  -0.00438   2.17893
   D95       -0.95719   0.00000  -0.00133  -0.00380  -0.00521  -0.96240
   D96       -2.07481   0.00003  -0.00156  -0.00293  -0.00446  -2.07926
   D97        1.06788   0.00001  -0.00137  -0.00390  -0.00529   1.06259
   D98       -3.14039   0.00005   0.00022   0.00059   0.00070  -3.13969
   D99        0.01636  -0.00001  -0.00028   0.00177   0.00149   0.01784
   D100       0.00027   0.00006   0.00006   0.00143   0.00141   0.00168
   D101      -3.12618   0.00001  -0.00044   0.00261   0.00220  -3.12397
   D102       3.13985  -0.00002   0.00000  -0.00019  -0.00008   3.13977
   D103      -0.00236  -0.00001  -0.00046   0.00068   0.00026  -0.00210
   D104      -0.00090  -0.00003   0.00015  -0.00094  -0.00072  -0.00162
   D105       3.14007  -0.00002  -0.00031  -0.00007  -0.00038   3.13969
   D106       0.00046  -0.00007  -0.00025  -0.00141  -0.00161  -0.00115
   D107       3.11131  -0.00004  -0.00165  -0.00075  -0.00222   3.10909
   D108       3.12795  -0.00002   0.00022  -0.00252  -0.00234   3.12560
   D109      -0.04438   0.00001  -0.00118  -0.00185  -0.00296  -0.04734
   D110       0.00124  -0.00001  -0.00031   0.00009  -0.00027   0.00097
   D111      -3.14088   0.00001  -0.00033   0.00129   0.00090  -3.13998
   D112      -3.13974  -0.00002   0.00015  -0.00078  -0.00060  -3.14034
   D113       0.00132   0.00000   0.00013   0.00042   0.00056   0.00189
   D114      -0.00103   0.00005   0.00034   0.00079   0.00113   0.00010
   D115      -3.10711   0.00001   0.00189   0.00010   0.00193  -3.10518
   D116       3.14111   0.00003   0.00035  -0.00044  -0.00007   3.14103
   D117       0.03503  -0.00001   0.00191  -0.00113   0.00073   0.03576
   D118      -1.16524  -0.00003  -0.00365   0.00401   0.00042  -1.16482
   D119       1.03329  -0.00002  -0.00616   0.00421  -0.00239   1.03091
   D120       3.10747   0.00007  -0.00740   0.00810   0.00059   3.10806
   D121       1.93658   0.00001  -0.00541   0.00482  -0.00044   1.93614
   D122      -2.14808   0.00002  -0.00792   0.00502  -0.00324  -2.15132
   D123      -0.07390   0.00011  -0.00916   0.00891  -0.00026  -0.07417
   D124      -0.53032   0.00005  -0.00322   0.03129   0.02788  -0.50245
   D125       2.44974   0.00001   0.00043   0.03133   0.03158   2.48133
   D126      -2.60540   0.00004  -0.00012   0.03140   0.03126  -2.57413
   D127       0.37467   0.00000   0.00354   0.03144   0.03497   0.40964
   D128       1.54756   0.00000  -0.00024   0.03226   0.03222   1.57978
   D129      -1.75556  -0.00003   0.00341   0.03230   0.03592  -1.71963
         Item               Value     Threshold  Converged?
 Maximum Force            0.000114     0.000450     YES
 RMS     Force            0.000030     0.000300     YES
 Maximum Displacement     0.286384     0.001800     NO 
 RMS     Displacement     0.048543     0.001200     NO 
 Predicted change in Energy=-1.161003D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
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 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384206   -2.648131    3.075850
      2          6           0       -3.253481   -3.140035    1.607505
      3          6           0       -2.000148   -2.639283    0.947901
      4          6           0       -1.775841   -1.625353    0.031000
      5          7           0       -0.721590   -3.126558    1.258852
      6          6           0        0.216587   -2.425642    0.560758
      7          7           0       -0.391680   -1.493163   -0.201651
      8          6           0       -2.046021    4.208500    2.700645
      9          6           0       -2.427130    4.173089    1.194330
     10          6           0       -1.430168    3.414863    0.361920
     11          6           0       -1.304128    2.064026    0.082088
     12          7           0       -0.327127    4.011874   -0.266964
     13          6           0        0.417248    3.054019   -0.891530
     14          7           0       -0.150127    1.844448   -0.697017
     15          6           0        5.226604    0.279534    2.435484
     16          6           0        5.701177   -0.032622    0.999652
     17          6           0        4.564502   -0.124016    0.017597
     18          6           0        3.200816    0.069651    0.162954
     19          7           0        4.733525   -0.454654   -1.337065
     20          6           0        3.520339   -0.457633   -1.962405
     21          7           0        2.556044   -0.140765   -1.074671
     22         30           0        0.528257   -0.000187   -1.242462
     23          1           0       -4.316039   -3.024196    3.511169
     24          1           0       -3.403850   -1.553112    3.126941
     25          1           0       -2.558136   -3.006947    3.702723
     26          1           0       -4.115541   -2.794191    1.027004
     27          1           0       -3.281263   -4.237752    1.581095
     28          1           0       -2.507559   -1.013370   -0.471965
     29          1           0       -0.528942   -3.889656    1.899231
     30          1           0        1.277977   -2.607693    0.615726
     31          1           0       -1.992833    3.195477    3.119393
     32          1           0       -2.802094    4.768177    3.260963
     33          1           0       -1.076818    4.698139    2.862092
     34          1           0       -3.411733    3.703941    1.080182
     35          1           0       -2.527872    5.198860    0.813487
     36          1           0       -1.945107    1.259882    0.403803
     37          1           0       -0.123279    5.006188   -0.265270
     38          1           0        1.319749    3.254939   -1.446824
     39          1           0        4.706860    1.245070    2.487157
     40          1           0        4.558281   -0.502404    2.818238
     41          1           0        6.089018    0.334673    3.106850
     42          1           0        6.261582   -0.979386    0.996136
     43          1           0        6.405509    0.745476    0.669559
     44          1           0        2.660785    0.352514    1.051916
     45          1           0        5.622691   -0.659559   -1.781687
     46          1           0        3.378391   -0.682625   -3.007474
     47          8           0       -0.077510   -0.304139   -3.208917
     48          1           0       -0.308784   -1.182416   -3.571490
     49          1           0       -0.288999    0.404944   -3.848297
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554057   0.000000
     3  C    2.538476   1.502222   0.000000
     4  C    3.592217   2.638759   1.385307   0.000000
     5  N    3.258818   2.555819   1.403153   2.207415   0.000000
     6  C    4.397829   3.694239   2.260406   2.211532   1.363376
     7  N    4.585976   3.764988   2.285220   1.409788   2.215827
     8  C    6.996063   7.526877   7.068688   6.421358   7.591835
     9  C    7.140389   7.371252   6.830187   5.949743   7.496524
    10  C    6.924130   6.916838   6.109087   5.062882   6.640539
    11  C    5.957664   5.762736   4.832721   3.719763   5.354090
    12  N    8.054552   7.951540   6.965112   5.828025   7.310330
    13  C    7.918692   7.621400   6.452984   5.249497   6.642336
    14  N    6.699034   6.307670   5.121736   3.900317   5.372420
    15  C    9.117420   9.181004   7.934630   7.644892   6.954635
    16  C    9.679652   9.497967   8.130668   7.705898   7.133832
    17  C    8.882906   8.529069   7.091309   6.515684   6.204735
    18  C    7.696352   7.351650   5.916460   5.259046   5.177067
    19  N    9.496459   8.926031   7.438819   6.753813   6.605766
    20  C    8.823550   8.113210   6.610995   5.778127   5.957652
    21  N    7.668134   7.066843   5.576045   4.710810   5.010307
    22  Zn   6.400531   5.681769   4.260910   3.093823   4.194388
    23  H    1.095098   2.183205   3.475896   4.530005   4.243050
    24  H    1.096386   2.202186   2.810403   3.498640   3.627672
    25  H    1.097320   2.211596   2.834709   4.000293   3.059365
    26  H    2.180356   1.095326   2.122531   2.798643   3.418058
    27  H    2.184441   1.098386   2.144130   3.390239   2.809007
    28  H    4.003491   3.066480   2.217448   1.078381   3.263582
    29  H    3.328415   2.840800   2.152419   3.189375   1.014652
    30  H    5.271603   4.669168   3.295064   3.260783   2.163586
    31  H    6.007127   6.634286   6.225742   5.729368   6.711617
    32  H    7.441421   8.091816   7.801529   7.236234   8.406176
    33  H    7.703079   8.230967   7.639008   6.963495   7.995152
    34  H    6.658248   6.866085   6.499736   5.672592   7.343331
    35  H    8.211386   8.407981   7.857038   6.909972   8.530743
    36  H    4.948071   4.745525   3.937329   2.914140   4.633460
    37  H    8.965787   8.925604   7.965404   6.840766   8.295932
    38  H    8.799318   8.434396   7.176230   5.965223   7.225735
    39  H    8.998273   9.130715   7.901992   7.503162   7.077283
    40  H    8.231258   8.333462   7.146846   7.010764   6.098763
    41  H    9.931770  10.079877   8.884824   8.669404   7.860000
    42  H   10.007555   9.776431   8.426968   8.120895   7.310545
    43  H   10.636979  10.453373   9.065823   8.541842   8.132371
    44  H    7.045715   6.890944   5.539492   4.963656   4.856668
    45  H   10.424696   9.819664   8.335325   7.678338   7.455258
    46  H    9.306061   8.445035   6.957168   6.056993   6.401890
    47  O    7.478425   6.428610   5.140873   3.889344   5.323706
    48  H    7.469516   6.271005   5.040642   3.914892   5.223246
    49  H    8.175902   7.149881   5.932863   4.624040   6.224276
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349360   0.000000
     8  C    7.328734   6.608261   0.000000
     9  C    7.136799   6.180471   1.554182   0.000000
    10  C    6.071478   5.048246   2.545343   1.503910   0.000000
    11  C    4.764327   3.683294   3.464970   2.635596   1.385263
    12  N    6.513245   5.505802   3.435107   2.563471   1.403074
    13  C    5.672398   4.669814   4.506023   3.700489   2.261480
    14  N    4.466559   3.382807   4.552720   3.766232   2.286057
    15  C    5.994402   6.454615   8.270318   8.676398   7.644774
    16  C    5.999992   6.379593   8.994419   9.153976   7.946567
    17  C    4.949431   5.146491   8.346763   8.290520   6.969812
    18  C    3.910290   3.934635   7.148374   7.041003   5.716297
    19  N    5.281028   5.351205   9.165716   8.893759   7.473341
    20  C    4.599368   4.413216   8.631407   8.171961   6.701211
    21  N    3.656276   3.358604   7.372117   6.970633   5.531380
    22  Zn   3.038351   2.039252   6.315698   5.664671   4.251122
    23  H    5.441313   5.615130   7.623766   7.793371   7.727063
    24  H    4.522628   4.489575   5.934779   6.121956   6.018433
    25  H    4.231897   4.714786   7.302677   7.606715   7.326181
    26  H    4.372704   4.131514   7.491439   7.170894   6.797493
    27  H    4.069371   4.365850   8.609203   8.462941   7.967149
    28  H    3.237591   2.186369   6.127511   5.448152   4.633075
    29  H    2.119118   3.189941   8.277917   8.313114   7.518746
    30  H    1.078292   2.167496   7.864879   7.748651   6.608301
    31  H    6.559355   5.964593   1.097448   2.202318   2.822832
    32  H    8.255579   7.550110   1.094917   2.183049   3.481105
    33  H    7.597190   6.941768   1.097801   2.209174   2.832404
    34  H    7.141870   6.146032   2.178451   1.096619   2.127456
    35  H    8.107339   7.097674   2.185030   1.098816   2.142781
    36  H    4.275587   3.218534   3.738985   3.056804   2.216046
    37  H    7.485315   6.505202   3.623520   2.851704   2.152589
    38  H    6.125060   5.198453   5.425788   4.675232   3.295325
    39  H    6.111276   6.381435   7.377594   7.819111   6.847462
    40  H    5.257887   5.882469   8.113152   8.561149   7.565712
    41  H    6.970465   7.502440   9.019446   9.534985   8.576734
    42  H    6.230826   6.779717   9.941619  10.103514   8.881142
    43  H    6.954896   7.209181   9.356613   9.488910   8.283604
    44  H    3.732760   3.780938   6.304043   6.364272   5.156547
    45  H    6.150778   6.274080  10.129089   9.849405   8.422517
    46  H    5.076160   4.768968   9.269842   8.656627   7.159921
    47  O    4.335634   3.249020   7.691675   6.704840   5.330248
    48  H    4.347079   3.385152   8.451014   7.475417   6.153388
    49  H    5.263801   4.112345   7.774496   6.648203   5.299792
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.206917   0.000000
    13  C    2.211595   1.364428   0.000000
    14  N    1.409587   2.216757   1.350116   0.000000
    15  C    7.167520   7.216476   6.472766   6.416445   0.000000
    16  C    7.369678   7.369037   6.404985   6.374938   1.544109
    17  C    6.263585   6.412066   5.303408   5.158803   2.539175
    18  C    4.927331   5.307762   4.215050   3.888223   3.051600
    19  N    6.694102   6.834119   5.580281   5.435586   3.874827
    20  C    5.814997   6.136286   4.807042   4.513658   4.774535
    21  N    4.593486   5.119519   3.848978   3.377433   4.430545
    22  Zn   3.061542   4.216623   3.076305   2.039704   5.973273
    23  H    6.835218   8.927037   8.873131   7.665986  10.155480
    24  H    5.173360   7.207904   7.209338   6.062407   8.849940
    25  H    6.355809   8.366580   8.166724   6.977984   8.544532
    26  H    5.692027   7.896135   7.643854   6.341429   9.935154
    27  H    6.772628   8.955365   8.541826   7.210199   9.670556
    28  H    3.350460   5.481732   5.027344   3.711503   8.363141
    29  H    6.272898   8.195566   7.543093   6.305867   7.127133
    30  H    5.364419   6.868345   5.921795   4.856370   5.219123
    31  H    3.313566   3.861152   4.681454   4.448127   7.816057
    32  H    4.434139   4.375355   5.526817   5.589878   9.235223
    33  H    3.836489   3.289983   4.361770   4.655058   7.709682
    34  H    2.850880   3.380003   4.355588   4.153821   9.390649
    35  H    3.443789   2.723892   4.022581   4.380339   9.325371
    36  H    1.077498   3.262092   3.236902   2.185286   7.518128
    37  H    3.189261   1.014997   2.120221   3.191196   7.632600
    38  H    3.261989   2.162688   1.078530   2.170767   6.260102
    39  H    6.525873   6.370354   5.752269   5.838539   1.097755
    40  H    6.959951   7.332420   6.599900   6.327230   1.097535
    41  H    8.173032   8.128429   7.453245   7.461619   1.094317
    42  H    8.205962   8.361769   7.347645   7.207692   2.174346
    43  H    7.843608   7.541539   6.604971   6.786135   2.173801
    44  H    4.426101   4.904893   4.013549   3.631234   2.915993
    45  H    7.672835   7.714727   6.455980   6.385295   4.338584
    46  H    6.246236   6.578722   5.216138   4.916782   5.828159
    47  O    4.235978   5.229280   4.110024   3.306258   7.767468
    48  H    4.987857   6.156368   5.065243   4.177280   8.298286
    49  H    4.385312   5.083044   4.032227   3.467278   8.362028
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.504930   0.000000
    18  C    2.638622   1.385017   0.000000
    19  N    2.564119   1.404636   2.207747   0.000000
    20  C    3.702765   2.263180   2.212978   1.364873   0.000000
    21  N    3.769134   2.286314   1.411284   2.215582   1.348459
    22  Zn   5.638016   4.230172   3.020372   4.230812   3.111290
    23  H   10.751830   9.973970   8.791220  10.583125   9.897276
    24  H    9.473054   8.672079   7.418908   9.346167   8.662904
    25  H    9.185284   8.521937   7.427042   9.223990   8.691406
    26  H   10.197792   9.137389   7.904256   9.453477   8.526590
    27  H    9.935060   8.995742   7.910892   9.330827   8.550291
    28  H    8.397074   7.144554   5.844793   7.313949   6.234244
    29  H    7.382434   6.607856   5.709805   7.068693   6.564122
    30  H    5.132551   4.162649   3.327233   4.515504   4.037041
    31  H    8.608817   7.977394   6.744281   8.855923   8.340561
    32  H   10.023314   9.419114   8.228532  10.256968   9.724496
    33  H    8.472898   7.947881   6.856122   8.828606   8.425652
    34  H    9.849544   8.910818   7.600999   9.459505   8.638846
    35  H    9.752964   8.903270   7.716855   9.450660   8.733976
    36  H    7.777612   6.666283   5.287266   7.111567   6.198378
    37  H    7.804737   6.955164   5.966774   7.386345   6.783035
    38  H    5.999185   4.908186   4.034335   5.042519   4.346449
    39  H    2.198599   2.827259   3.008604   4.185027   4.909749
    40  H    2.198672   2.826093   3.036526   4.159271   4.892226
    41  H    2.173847   3.475346   4.132611   4.712619   5.737875
    42  H    1.100194   2.137587   3.341102   2.837980   4.066891
    43  H    1.100219   2.137844   3.314127   2.874435   4.086430
    44  H    3.065133   2.218340   1.077914   3.264200   3.237484
    45  H    2.852202   2.154993   3.190431   1.015032   2.119745
    46  H    4.677061   3.296963   3.263291   2.163013   1.078398
    47  O    7.153950   5.656068   4.717696   5.164547   3.810757
    48  H    7.637865   6.144157   5.275513   5.563018   4.216236
    49  H    7.718567   6.227472   5.327417   5.680752   4.337244
                   21         22         23         24         25
    21  N    0.000000
    22  Zn   2.039567   0.000000
    23  H    8.750407   7.430265   0.000000
    24  H    7.427557   6.079863   1.773079   0.000000
    25  H    7.562627   6.559062   1.768393   1.777749   0.000000
    26  H    7.481160   5.875525   2.502834   2.540968   3.103265
    27  H    7.610030   6.359393   2.503730   3.100316   2.557167
    28  H    5.173467   3.291866   4.814496   3.747904   4.626546
    29  H    5.693454   5.110370   4.205885   3.902794   2.854713
    30  H    3.252173   3.288469   6.312692   5.416442   4.940114
    31  H    7.029436   5.966066   6.650948   4.953799   6.255391
    32  H    8.461978   7.355908   7.942021   6.351281   7.791484
    33  H    7.218779   6.441886   8.399304   6.675580   7.891091
    34  H    7.418863   5.885471   7.210776   5.641444   7.255506
    35  H    7.610712   6.371573   8.837062   7.190864   8.699647
    36  H    4.940451   3.227304   5.799169   4.178079   5.428122
    37  H    5.858757   5.142295   9.814672   8.080449   9.267353
    38  H    3.632868   3.356198   9.786283   8.145493   8.987049
    39  H    4.385564   5.737721  10.034338   8.603648   8.505141
    40  H    4.392548   5.743048   9.251656   8.037089   7.595949
    41  H    5.494822   7.067582  10.941238   9.678775   9.289498
    42  H    4.326955   6.232269  11.063124   9.914135   9.445849
    43  H    4.318117   6.225265  11.714810  10.370427  10.179769
    44  H    2.185559   3.152181   8.131800   6.687072   6.749066
    45  H    3.189568   5.165152  11.505833  10.313656  10.124965
    46  H    2.169239   3.421148  10.352773   9.186272   9.255894
    47  O    3.393715   2.079973   8.397821   7.264129   7.824925
    48  H    3.940353   2.742749   8.343519   7.388222   7.829603
    49  H    4.010620   2.760872   9.062990   7.886078   8.591152
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.756959   0.000000
    28  H    2.829105   3.900040   0.000000
    29  H    3.850262   2.792428   4.220250   0.000000
    30  H    5.412391   4.937176   4.249143   2.560425   0.000000
    31  H    6.690299   7.699306   5.556725   7.336954   7.116413
    32  H    7.994068   9.173784   6.888236   9.054259   8.834462
    33  H    8.290741   9.292507   6.766409   8.658954   7.997899
    34  H    6.536352   7.958544   5.047744   8.163581   7.876917
    35  H    8.152002   9.497708   6.343863   9.368867   8.687109
    36  H    4.640546   5.778868   2.500199   5.546131   5.038980
    37  H    8.857429   9.941447   6.477854   9.164370   7.791717
    38  H    8.500245   9.299356   5.815247   8.103023   6.215007
    39  H    9.812361   9.731002   8.118176   7.356949   5.486645
    40  H    9.148551   8.771647   7.811057   6.180444   4.477018
    41  H   10.874216  10.537418   9.408840   7.943595   6.165170
    42  H   10.534665  10.100744   8.891249   7.442881   5.256654
    43  H   11.106282  10.931469   9.156385   8.431082   6.126844
    44  H    7.471343   7.527185   5.558743   5.374784   3.296246
    45  H   10.357537  10.168194   8.242664   7.862905   5.330980
    46  H    8.768965   8.834302   6.417367   7.044719   4.609252
    47  O    6.359959   6.977218   3.728144   6.257228   4.666005
    48  H    6.183475   6.687290   3.803977   6.107898   4.699149
    49  H    6.974628   7.745100   4.281733   7.178805   5.608823
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.774353   0.000000
    33  H    1.778561   1.772169   0.000000
    34  H    2.535782   2.502012   3.100881   0.000000
    35  H    3.101130   2.500165   2.559894   1.757020   0.000000
    36  H    3.335151   4.604989   4.314941   2.929489   4.002874
    37  H    4.269643   4.434751   3.283979   3.784180   2.642519
    38  H    5.641549   6.437603   5.137423   5.382777   4.867445
    39  H    7.006404   8.330393   6.746494   8.598673   8.412786
    40  H    7.528753   9.063672   7.668240   9.177979   9.313270
    41  H    8.573254   9.936377   8.393388  10.282200  10.157294
    42  H    9.490684  10.968781   9.464048  10.747728  10.745166
    43  H    9.084952  10.376775   8.741622  10.261548   9.982917
    44  H    5.832072   7.363493   6.010896   6.936018   7.103948
    45  H    9.842668  11.218986   9.754641  10.433181  10.367626
    46  H    9.023759  10.353886   9.124325   9.058515   9.169272
    47  O    7.480862   8.660895   7.929600   6.751158   7.243411
    48  H    8.171284   9.397264   8.749958   7.425822   8.054381
    49  H    7.696676   8.711775   8.005092   6.702593   7.051695
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.219185   0.000000
    38  H    4.250218   2.558373   0.000000
    39  H    6.970598   6.712086   5.566714   0.000000
    40  H    7.157457   7.859365   6.541901   1.784757   0.000000
    41  H    8.526995   8.472714   7.211784   1.767259   1.768375
    42  H    8.527305   8.842211   6.951207   3.096532   2.539450
    43  H    8.370664   7.851920   6.053217   2.537453   3.096172
    44  H    4.738946   5.580563   4.057851   2.653864   2.729701
    45  H    8.107539   8.210748   5.826727   4.763338   4.724085
    46  H    6.614361   7.221079   4.709358   5.972589   5.946726
    47  O    4.357273   6.071798   4.210029   7.598388   7.606344
    48  H    4.944222   7.018855   5.182320   8.231438   8.060977
    49  H    4.642625   5.834123   4.059263   8.111868   8.292291
                   41         42         43         44         45
    41  H    0.000000
    42  H    2.492316   0.000000
    43  H    2.491850   1.761396   0.000000
    44  H    3.996981   3.839637   3.784649   0.000000
    45  H    5.010364   2.868235   2.931813   4.222142   0.000000
    46  H    6.765158   4.942647   4.972272   4.250308   2.557337
    47  O    8.850032   7.636918   7.627175   5.107265   5.886901
    48  H    9.371961   8.004632   8.172208   5.705281   6.217650
    49  H    9.437061   8.264080   8.083528   5.719796   6.352333
                   46         47         48         49
    46  H    0.000000
    47  O    3.482396   0.000000
    48  H    3.763397   0.977914   0.000000
    49  H    3.916573   0.977923   1.611436   0.000000
 Stoichiometry    C15H26N6OZn(2+)
 Framework group  C1[X(C15H26N6OZn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.382010   -3.037779    1.883516
      2          6           0       -3.912901   -3.435164    0.456240
      3          6           0       -2.553750   -2.885310    0.129070
      4          6           0       -2.149452   -1.814053   -0.650691
      5          7           0       -1.368517   -3.382555    0.691927
      6          6           0       -0.311804   -2.632648    0.267908
      7          7           0       -0.751576   -1.658069   -0.555237
      8          6           0       -3.137190    3.837777    2.232888
      9          6           0       -3.167548    3.894891    0.680053
     10          6           0       -1.992777    3.197470    0.051353
     11          6           0       -1.778624    1.867864   -0.273057
     12          7           0       -0.788949    3.840432   -0.274246
     13          6           0        0.097058    2.928958   -0.770100
     14          7           0       -0.474191    1.705707   -0.782070
     15          6           0        4.087963   -0.017245    3.387936
     16          6           0        4.880868   -0.234966    2.080965
     17          6           0        3.997427   -0.271920    0.863188
     18          6           0        2.632395   -0.097057    0.707038
     19          7           0        4.474802   -0.515277   -0.435231
     20          6           0        3.434459   -0.487019   -1.318276
     21          7           0        2.288233   -0.233335   -0.654836
     22         30           0        0.348204   -0.096199   -1.269098
     23          1           0       -5.380003   -3.446867    2.072985
     24          1           0       -4.435550   -1.948323    1.994344
     25          1           0       -3.711490   -3.429823    2.658639
     26          1           0       -4.628673   -3.059235   -0.282736
     27          1           0       -3.911068   -4.529191    0.358496
     28          1           0       -2.761341   -1.176530   -1.268805
     29          1           0       -1.309527   -4.183212    1.312400
     30          1           0        0.713336   -2.810605    0.550986
     31          1           0       -3.158769    2.800737    2.591323
     32          1           0       -4.011767    4.355850    2.639775
     33          1           0       -2.239907    4.322813    2.638831
     34          1           0       -4.090937    3.427217    0.317828
     35          1           0       -3.201109    4.941940    0.348453
     36          1           0       -2.458747    1.040699   -0.153758
     37          1           0       -0.611562    4.834017   -0.166821
     38          1           0        1.097227    3.170626   -1.093342
     39          1           0        3.549920    0.939562    3.378230
     40          1           0        3.366963   -0.826286    3.561705
     41          1           0        4.775188    0.001270    4.239352
     42          1           0        5.447249   -1.175800    2.147826
     43          1           0        5.625130    0.567165    1.966319
     44          1           0        1.899816    0.125488    1.465787
     45          1           0        5.445474   -0.685690   -0.678224
     46          1           0        3.536856   -0.646584   -2.379876
     47          8           0        0.208536   -0.279577   -3.336258
     48          1           0        0.083490   -1.134775   -3.793768
     49          1           0        0.132097    0.466984   -3.963265
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1977622      0.1529169      0.1180629
 Standard basis: LANL2DZ (5D, 7F)
 There are   270 symmetry adapted cartesian basis functions of A   symmetry.
 There are   268 symmetry adapted basis functions of A   symmetry.
   268 basis functions,   693 primitive gaussians,   270 cartesian basis functions
    88 alpha electrons       88 beta electrons
       nuclear repulsion energy      2015.7736828216 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12817 LenP2D=   49868.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   268 RedAO= T EigKep=  1.61D-03  NBF=   268
 NBsUse=   268 1.00D-06 EigRej= -1.00D+00 NBFU=   268
 Initial guess from the checkpoint file:  "crystal_high_re_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999984    0.005692    0.000086   -0.000693 Ang=   0.66 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1056.09088651     A.U. after   10 cycles
            NFock= 10  Conv=0.68D-08     -V/T= 1.9603
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12817 LenP2D=   49868.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000026338    0.000067921    0.000214749
      3        6          -0.000141504   -0.000005218   -0.000247641
      4        6          -0.000083097    0.000002811    0.000023942
      5        7           0.000103693    0.000076755    0.000056321
      6        6           0.000049057   -0.000321680   -0.000348408
      7        7           0.000005771    0.000179572    0.000365047
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000304936    0.000242619    0.000101055
     10        6           0.000240349   -0.000224855   -0.000211314
     11        6           0.000077495    0.000257738    0.000398814
     12        7          -0.000316232   -0.000360566   -0.000270595
     13        6           0.000205227   -0.000132290    0.000089061
     14        7          -0.000225350    0.000519776   -0.000007711
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000196036    0.000016628    0.000042774
     17        6          -0.000007562    0.000000436   -0.000105002
     18        6           0.000032719    0.000134499    0.000087395
     19        7          -0.000172542   -0.000013842    0.000008604
     20        6           0.000090729   -0.000022856    0.000039367
     21        7          -0.000005033   -0.000084429   -0.000008545
     22       30           0.000234376    0.000237323   -0.000039689
     23        1           0.000037787    0.000009889   -0.000012554
     24        1           0.000035280   -0.000099917   -0.000005298
     25        1           0.000044678    0.000003193    0.000027050
     26        1           0.000056145    0.000031742   -0.000009608
     27        1           0.000010982   -0.000008679    0.000009962
     28        1          -0.000029449   -0.000132578   -0.000074463
     29        1          -0.000007514    0.000049287   -0.000001764
     30        1          -0.000002588    0.000027285    0.000063908
     31        1          -0.000064192    0.000660231   -0.000343815
     32        1          -0.000065553    0.000083437    0.000161340
     33        1          -0.000594324   -0.000234469   -0.000134411
     34        1           0.000489514    0.000174044    0.000092343
     35        1           0.000033943   -0.000441210    0.000270159
     36        1           0.000055774    0.000151166   -0.000167570
     37        1          -0.000017537   -0.000206519    0.000000568
     38        1          -0.000053127   -0.000020136    0.000166214
     39        1           0.000239560   -0.000437225   -0.000086112
     40        1           0.000220049    0.000213369   -0.000160150
     41        1           0.000028057   -0.000021042    0.000052014
     42        1          -0.000177156    0.000327730    0.000076083
     43        1          -0.000220243   -0.000236696    0.000152118
     44        1           0.000029873   -0.000097584   -0.000020297
     45        1          -0.000069759    0.000011595    0.000016788
     46        1           0.000010448   -0.000009736    0.000002928
     47        8          -0.000239245   -0.000008416   -0.000775284
     48        1           0.000096538    0.000145843    0.000121705
     49        1           0.000108070   -0.000314789    0.000383475
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000775284 RMS     0.000191808

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000743739 RMS     0.000130417
 Search for a local minimum.
 Step number  44 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   33   34   36   38   37
                                                     39   40   41   43   44
 DE= -6.89D-06 DEPred=-1.16D-05 R= 5.93D-01
 TightC=F SS=  1.41D+00  RLast= 3.13D-01 DXNew= 1.2754D+00 9.4038D-01
 Trust test= 5.93D-01 RLast= 3.13D-01 DXMaxT set to 9.40D-01
 ITU=  1  1 -1  0  0  0  0  0  0 -1  1  1  0  1  0  0  0  0  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  0
     Eigenvalues ---    0.00010   0.00049   0.00142   0.00197   0.00215
     Eigenvalues ---    0.00228   0.00233   0.00261   0.00577   0.00849
     Eigenvalues ---    0.01160   0.01273   0.01442   0.01481   0.01677
     Eigenvalues ---    0.01798   0.01851   0.01856   0.01901   0.01993
     Eigenvalues ---    0.02018   0.02031   0.02214   0.02256   0.02349
     Eigenvalues ---    0.03070   0.03326   0.03423   0.04029   0.04073
     Eigenvalues ---    0.04142   0.04274   0.04492   0.04703   0.04913
     Eigenvalues ---    0.05288   0.05304   0.05329   0.05346   0.05382
     Eigenvalues ---    0.05411   0.05550   0.05564   0.05578   0.06333
     Eigenvalues ---    0.06941   0.08297   0.09342   0.09382   0.09420
     Eigenvalues ---    0.09752   0.10963   0.11311   0.11588   0.12330
     Eigenvalues ---    0.12786   0.12894   0.12958   0.15272   0.15799
     Eigenvalues ---    0.15949   0.15973   0.15992   0.15994   0.15998
     Eigenvalues ---    0.15999   0.15999   0.16000   0.16006   0.16008
     Eigenvalues ---    0.16013   0.16020   0.16031   0.16076   0.16090
     Eigenvalues ---    0.16135   0.16441   0.16787   0.19368   0.21042
     Eigenvalues ---    0.21999   0.22605   0.22762   0.22871   0.23148
     Eigenvalues ---    0.23506   0.23798   0.24485   0.24820   0.25114
     Eigenvalues ---    0.25977   0.27093   0.27414   0.28085   0.31552
     Eigenvalues ---    0.31875   0.32147   0.33334   0.33706   0.33723
     Eigenvalues ---    0.33755   0.33834   0.33857   0.33957   0.33965
     Eigenvalues ---    0.34054   0.34099   0.34158   0.34235   0.34245
     Eigenvalues ---    0.34404   0.34697   0.35744   0.36100   0.36199
     Eigenvalues ---    0.36319   0.36346   0.36401   0.37895   0.39222
     Eigenvalues ---    0.39973   0.42564   0.42859   0.43229   0.44687
     Eigenvalues ---    0.45344   0.45449   0.45526   0.45576   0.46165
     Eigenvalues ---    0.47915   0.49404   0.49869   0.52235   0.53090
     Eigenvalues ---    0.54493   0.54911   0.569741000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 Eigenvalue     1 is   9.95D-05 Eigenvector:
                          D54       D56       D52       D53       D55
   1                    0.38641   0.38625   0.37949   0.36243   0.36227
                          D51       D14       D10       D12       D82
   1                    0.35551   0.11000   0.10927   0.10687  -0.10494
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    44   43   42   41
 RFO step:  Lambda=-9.53755095D-06.
 DidBck=T Rises=F RFO-DIIS coefs:    0.38845    4.07366   -0.15786   -3.30425
 Iteration  1 RMS(Cart)=  0.02610543 RMS(Int)=  0.00037640
 Iteration  2 RMS(Cart)=  0.00049492 RMS(Int)=  0.00022290
 New curvilinear step failed, DQL= 1.74D-06 SP=-4.34D-01.
 ITry= 1 IFail=1 DXMaxC= 1.58D-01 DCOld= 1.00D+10 DXMaxT= 9.40D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02549795 RMS(Int)=  0.00036465
 Iteration  2 RMS(Cart)=  0.00047267 RMS(Int)=  0.00022197
 New curvilinear step failed, DQL= 1.61D-06 SP=-4.37D-01.
 ITry= 2 IFail=1 DXMaxC= 1.54D-01 DCOld= 1.00D+10 DXMaxT= 9.40D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02491408 RMS(Int)=  0.00035348
 Iteration  2 RMS(Cart)=  0.00045109 RMS(Int)=  0.00022108
 New curvilinear step failed, DQL= 1.50D-06 SP=-4.41D-01.
 ITry= 3 IFail=1 DXMaxC= 1.50D-01 DCOld= 1.00D+10 DXMaxT= 9.40D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02435557 RMS(Int)=  0.00034285
 Iteration  2 RMS(Cart)=  0.00043019 RMS(Int)=  0.00022024
 New curvilinear step failed, DQL= 1.40D-06 SP=-4.44D-01.
 ITry= 4 IFail=1 DXMaxC= 1.46D-01 DCOld= 1.00D+10 DXMaxT= 9.40D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02382420 RMS(Int)=  0.00033274
 Iteration  2 RMS(Cart)=  0.00040996 RMS(Int)=  0.00021943
 New curvilinear step failed, DQL= 1.30D-06 SP=-4.49D-01.
 ITry= 5 IFail=1 DXMaxC= 1.42D-01 DCOld= 1.00D+10 DXMaxT= 9.40D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02332183 RMS(Int)=  0.00032315
 Iteration  2 RMS(Cart)=  0.00039041 RMS(Int)=  0.00021866
 New curvilinear step failed, DQL= 1.20D-06 SP=-4.52D-01.
 ITry= 6 IFail=1 DXMaxC= 1.38D-01 DCOld= 1.00D+10 DXMaxT= 9.40D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02285038 RMS(Int)=  0.00031413
 Iteration  2 RMS(Cart)=  0.00037160 RMS(Int)=  0.00021792
 New curvilinear step failed, DQL= 1.12D-06 SP=-4.56D-01.
 ITry= 7 IFail=1 DXMaxC= 1.34D-01 DCOld= 1.00D+10 DXMaxT= 9.40D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02241182 RMS(Int)=  0.00030574
 Iteration  2 RMS(Cart)=  0.00035361 RMS(Int)=  0.00021723
 New curvilinear step failed, DQL= 1.03D-06 SP=-4.59D-01.
 ITry= 8 IFail=1 DXMaxC= 1.31D-01 DCOld= 1.00D+10 DXMaxT= 9.40D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02200812 RMS(Int)=  0.00029809
 Iteration  2 RMS(Cart)=  0.00033657 RMS(Int)=  0.00021658
 New curvilinear step failed, DQL= 9.56D-07 SP=-4.63D-01.
 ITry= 9 IFail=1 DXMaxC= 1.27D-01 DCOld= 1.00D+10 DXMaxT= 9.40D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02164121 RMS(Int)=  0.00029134
 Iteration  2 RMS(Cart)=  0.00032065 RMS(Int)=  0.00021596
 New curvilinear step failed, DQL= 8.85D-07 SP=-4.67D-01.
 ITry=10 IFail=1 DXMaxC= 1.23D-01 DCOld= 1.00D+10 DXMaxT= 9.40D-01 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00522217 RMS(Int)=  0.00629769 XScale=  5.00191470
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00522162 RMS(Int)=  0.00472590 XScale=  2.50114297
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00521960 RMS(Int)=  0.00315638 XScale=  1.66749284
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00521502 RMS(Int)=  0.00159371 XScale=  1.25059491
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00520402 RMS(Int)=  0.00022904 XScale=  1.00027254
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00017827 RMS(Int)=  0.00020166 XScale=  1.00000047
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00002714 RMS(Int)=  0.00003343 XScale=  5.06815794
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00002717 RMS(Int)=  0.00002548 XScale=  2.53412955
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00002722 RMS(Int)=  0.00001773 XScale=  1.68945672
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00002728 RMS(Int)=  0.00001065 XScale=  1.26712383
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00002742 RMS(Int)=  0.00000682 XScale=  1.01372891
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000024 RMS(Int)=  0.00000682 XScale=  1.01374184
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39522   0.00017   0.00015   0.00000   0.00000  -6.39522
    Y1       -5.00424  -0.00005  -0.00002   0.00000   0.00000  -5.00424
    Z1        5.81251   0.00002  -0.00001   0.00000   0.00000   5.81251
    X8       -3.86642  -0.00047  -0.00006   0.00000   0.00000  -3.86642
    Y8        7.95291   0.00040   0.00012   0.00000   0.00000   7.95291
    Z8        5.10348  -0.00004   0.00000   0.00000   0.00000   5.10348
   X15        9.87685   0.00027  -0.00009   0.00000   0.00000   9.87685
   Y15        0.52824  -0.00015  -0.00010   0.00000   0.00000   0.52824
   Z15        4.60240   0.00001   0.00001   0.00000   0.00000   4.60240
    R1        2.93674  -0.00002   0.00005   0.00007   0.00016   2.93690
    R2        2.06944  -0.00004   0.00020  -0.00034  -0.00014   2.06930
    R3        2.07187  -0.00010  -0.00025  -0.00010  -0.00036   2.07151
    R4        2.07363   0.00005  -0.00011   0.00029   0.00019   2.07382
    R5        2.83879   0.00003  -0.00007   0.00036   0.00030   2.83908
    R6        2.06987  -0.00003  -0.00002  -0.00006  -0.00008   2.06979
    R7        2.07565   0.00001  -0.00013   0.00004  -0.00008   2.07556
    R8        2.61785  -0.00005  -0.00019   0.00003  -0.00030   2.61755
    R9        2.65157   0.00007   0.00033  -0.00006   0.00034   2.65191
   R10        2.66411   0.00013   0.00010   0.00029   0.00031   2.66442
   R11        2.03785  -0.00002  -0.00005   0.00000  -0.00004   2.03780
   R12        2.57641  -0.00006  -0.00029   0.00023   0.00004   2.57645
   R13        1.91741  -0.00004  -0.00004  -0.00005  -0.00009   1.91732
   R14        2.54992   0.00000   0.00006  -0.00011  -0.00004   2.54988
   R15        2.03768   0.00000  -0.00003   0.00001  -0.00002   2.03766
   R16        3.85363   0.00010   0.00069   0.00148   0.00210   3.85573
   R17        2.93698  -0.00033  -0.00043  -0.00055  -0.00092   2.93606
   R18        2.07388  -0.00074  -0.00103  -0.00137  -0.00241   2.07146
   R19        2.06909   0.00017  -0.00014   0.00079   0.00064   2.06974
   R20        2.07454  -0.00065  -0.00081  -0.00111  -0.00192   2.07262
   R21        2.84198   0.00017   0.00030  -0.00064  -0.00069   2.84129
   R22        2.07231  -0.00052  -0.00111  -0.00074  -0.00185   2.07046
   R23        2.07646  -0.00051  -0.00083  -0.00063  -0.00146   2.07501
   R24        2.61777  -0.00042  -0.00042  -0.00068  -0.00141   2.61636
   R25        2.65142  -0.00026   0.00004  -0.00031  -0.00025   2.65117
   R26        2.66373  -0.00002   0.00004  -0.00021  -0.00046   2.66327
   R27        2.03618  -0.00020  -0.00027  -0.00046  -0.00073   2.03545
   R28        2.57839  -0.00023  -0.00034  -0.00025  -0.00061   2.57778
   R29        1.91807  -0.00021  -0.00027  -0.00020  -0.00047   1.91759
   R30        2.55135  -0.00039  -0.00013  -0.00052  -0.00068   2.55067
   R31        2.03813  -0.00013  -0.00021  -0.00019  -0.00040   2.03773
   R32        3.85448   0.00014   0.00282  -0.00007   0.00236   3.85684
   R33        2.91794  -0.00028  -0.00079  -0.00015  -0.00082   2.91713
   R34        2.07446  -0.00050  -0.00051  -0.00113  -0.00163   2.07283
   R35        2.07404  -0.00034  -0.00077  -0.00031  -0.00108   2.07296
   R36        2.06796   0.00005  -0.00001   0.00021   0.00020   2.06816
   R37        2.84391   0.00006   0.00028  -0.00020  -0.00009   2.84381
   R38        2.07907  -0.00037  -0.00066  -0.00047  -0.00113   2.07793
   R39        2.07911  -0.00035  -0.00064  -0.00048  -0.00112   2.07799
   R40        2.61730  -0.00005   0.00033  -0.00050  -0.00060   2.61670
   R41        2.65438  -0.00005   0.00000   0.00002   0.00014   2.65452
   R42        2.66694   0.00007   0.00052  -0.00019   0.00004   2.66698
   R43        2.03696  -0.00006  -0.00012  -0.00011  -0.00023   2.03673
   R44        2.57924  -0.00017  -0.00062   0.00008  -0.00031   2.57892
   R45        1.91813  -0.00007  -0.00009  -0.00007  -0.00016   1.91797
   R46        2.54822  -0.00007   0.00000  -0.00012  -0.00009   2.54813
   R47        2.03788   0.00000  -0.00001  -0.00001  -0.00002   2.03785
   R48        3.85422  -0.00006  -0.00033  -0.00131  -0.00190   3.85233
   R49        3.93058   0.00029   0.00396  -0.00025   0.00371   3.93429
   R50        1.84799  -0.00020  -0.00025  -0.00012  -0.00036   1.84763
   R51        1.84801  -0.00050  -0.00057  -0.00076  -0.00133   1.84668
    A1        1.91609   0.00001  -0.00012   0.00022   0.00011   1.91620
    A2        1.94086  -0.00001  -0.00018   0.00013  -0.00006   1.94080
    A3        1.95297   0.00000  -0.00004  -0.00018  -0.00023   1.95275
    A4        1.88516   0.00001   0.00005   0.00024   0.00029   1.88545
    A5        1.87674   0.00000   0.00027  -0.00017   0.00010   1.87683
    A6        1.88962  -0.00001   0.00004  -0.00024  -0.00020   1.88943
    A7        1.96009   0.00011  -0.00065   0.00092   0.00023   1.96032
    A8        1.91198  -0.00001   0.00007  -0.00022  -0.00019   1.91179
    A9        1.91445  -0.00004   0.00011  -0.00018  -0.00001   1.91444
   A10        1.89513  -0.00008   0.00008  -0.00059  -0.00049   1.89464
   A11        1.92163  -0.00002   0.00011   0.00004   0.00015   1.92178
   A12        1.85762   0.00003   0.00034  -0.00002   0.00031   1.85793
   A13        2.30459   0.00006   0.00041  -0.00034  -0.00015   2.30443
   A14        2.14977  -0.00005  -0.00062   0.00047   0.00005   2.14983
   A15        1.82690  -0.00001   0.00010  -0.00019  -0.00012   1.82678
   A16        1.91435  -0.00004  -0.00013   0.00011   0.00005   1.91440
   A17        2.23217  -0.00003  -0.00013  -0.00020  -0.00037   2.23180
   A18        2.13651   0.00007   0.00023   0.00005   0.00024   2.13675
   A19        1.91242   0.00005  -0.00007   0.00022   0.00015   1.91257
   A20        2.18224  -0.00003  -0.00013  -0.00003  -0.00016   2.18207
   A21        2.18849  -0.00002   0.00021  -0.00020   0.00001   2.18850
   A22        1.91175  -0.00004   0.00003  -0.00012  -0.00018   1.91157
   A23        2.17055   0.00000  -0.00008  -0.00002  -0.00009   2.17047
   A24        2.20085   0.00004   0.00011   0.00017   0.00029   2.20114
   A25        1.85933   0.00003   0.00009  -0.00004   0.00007   1.85940
   A26        2.20904   0.00009   0.00093  -0.00015   0.00032   2.20937
   A27        2.20304  -0.00011  -0.00128  -0.00006  -0.00103   2.20201
   A28        1.93978  -0.00011  -0.00024  -0.00052  -0.00076   1.93902
   A29        1.91591   0.00016   0.00057  -0.00038   0.00020   1.91611
   A30        1.94893  -0.00007  -0.00031   0.00086   0.00055   1.94948
   A31        1.88603  -0.00001   0.00059  -0.00008   0.00051   1.88654
   A32        1.88894   0.00008  -0.00019   0.00053   0.00033   1.88927
   A33        1.88220  -0.00005  -0.00041  -0.00042  -0.00083   1.88137
   A34        1.96642   0.00021   0.00173  -0.00084   0.00005   1.96647
   A35        1.90795  -0.00007  -0.00023  -0.00006  -0.00011   1.90783
   A36        1.91466  -0.00014  -0.00093   0.00069   0.00006   1.91472
   A37        1.89853  -0.00009  -0.00090  -0.00085  -0.00149   1.89704
   A38        1.91728   0.00002   0.00009   0.00090   0.00126   1.91854
   A39        1.85561   0.00006   0.00014   0.00019   0.00023   1.85584
   A40        2.29664  -0.00002   0.00012  -0.00017  -0.00045   2.29619
   A41        2.15882   0.00014   0.00025   0.00003   0.00045   2.15927
   A42        1.82643  -0.00011  -0.00038   0.00016  -0.00010   1.82633
   A43        1.91563   0.00001   0.00027  -0.00012   0.00008   1.91571
   A44        2.23105   0.00001  -0.00037   0.00015  -0.00024   2.23081
   A45        2.13624  -0.00002   0.00023   0.00004   0.00025   2.13648
   A46        1.91278   0.00021   0.00041  -0.00010   0.00022   1.91300
   A47        2.18215  -0.00008  -0.00025   0.00027   0.00007   2.18221
   A48        2.18819  -0.00012  -0.00014  -0.00016  -0.00025   2.18794
   A49        1.91105  -0.00017  -0.00023  -0.00006  -0.00043   1.91062
   A50        2.16689   0.00006   0.00013  -0.00026  -0.00006   2.16683
   A51        2.20524   0.00010   0.00010   0.00032   0.00049   2.20573
   A52        1.85888   0.00006  -0.00004   0.00012   0.00024   1.85912
   A53        2.16635   0.00008   0.00112  -0.00056   0.00004   2.16638
   A54        2.25483  -0.00015  -0.00094   0.00023  -0.00041   2.25442
   A55        1.94668  -0.00008  -0.00026   0.00015  -0.00010   1.94658
   A56        1.94702  -0.00007  -0.00019  -0.00025  -0.00044   1.94658
   A57        1.91607   0.00006   0.00033  -0.00011   0.00023   1.91630
   A58        1.89855   0.00006  -0.00002   0.00022   0.00020   1.89875
   A59        1.87542   0.00003   0.00000   0.00002   0.00002   1.87544
   A60        1.87741   0.00000   0.00015  -0.00004   0.00012   1.87753
   A61        1.96811   0.00014   0.00105  -0.00007   0.00050   1.96861
   A62        1.91080  -0.00011  -0.00086   0.00045  -0.00019   1.91061
   A63        1.91003  -0.00006  -0.00014  -0.00047  -0.00056   1.90947
   A64        1.90750   0.00001  -0.00013   0.00019   0.00020   1.90770
   A65        1.90783  -0.00001  -0.00007  -0.00005   0.00003   1.90786
   A66        1.85620   0.00003   0.00011  -0.00005  -0.00001   1.85620
   A67        2.30056   0.00002   0.00118  -0.00032   0.00021   2.30076
   A68        2.15646   0.00001  -0.00114   0.00037  -0.00013   2.15633
   A69        1.82617  -0.00003  -0.00003  -0.00004  -0.00008   1.82610
   A70        1.91447  -0.00005  -0.00025   0.00011   0.00002   1.91449
   A71        2.23512   0.00001   0.00027  -0.00004   0.00014   2.23526
   A72        2.13348   0.00004   0.00000  -0.00005  -0.00013   2.13335
   A73        1.91285   0.00009   0.00022   0.00005   0.00019   1.91304
   A74        2.18387  -0.00003  -0.00013   0.00001  -0.00008   2.18379
   A75        2.18647  -0.00006  -0.00009  -0.00007  -0.00011   2.18636
   A76        1.91081  -0.00003   0.00016  -0.00024  -0.00025   1.91056
   A77        2.16695   0.00000  -0.00002   0.00026   0.00031   2.16726
   A78        2.20543   0.00002  -0.00013  -0.00002  -0.00006   2.20537
   A79        1.86048   0.00001  -0.00006   0.00012   0.00012   1.86060
   A80        2.11309   0.00002   0.00186   0.00040   0.00117   2.11426
   A81        2.30907  -0.00003  -0.00169  -0.00054  -0.00134   2.30773
   A82        1.95582  -0.00004  -0.00357  -0.00155  -0.00543   1.95039
   A83        1.93484  -0.00003  -0.00097   0.00128   0.00083   1.93567
   A84        1.81746  -0.00004   0.00525  -0.00765  -0.00256   1.81490
   A85        1.95088  -0.00002   0.00359   0.00088   0.00366   1.95455
   A86        1.86305   0.00016  -0.00381   0.00734   0.00396   1.86701
   A87        1.93613  -0.00002  -0.00027  -0.00065  -0.00083   1.93530
   A88        2.15394  -0.00004   0.00146  -0.00861  -0.00731   2.14663
   A89        2.18359  -0.00005  -0.00126   0.00844   0.00702   2.19061
   A90        1.93656   0.00009   0.00052   0.00020   0.00056   1.93711
    D1        3.12768  -0.00002   0.00216  -0.00220  -0.00006   3.12762
    D2        1.02032   0.00001   0.00244  -0.00191   0.00055   1.02087
    D3       -1.01267   0.00000   0.00193  -0.00165   0.00028  -1.01238
    D4        1.04249  -0.00003   0.00229  -0.00272  -0.00046   1.04203
    D5       -1.06487   0.00000   0.00257  -0.00244   0.00015  -1.06472
    D6       -3.09786  -0.00001   0.00205  -0.00218  -0.00011  -3.09797
    D7       -1.07314  -0.00001   0.00240  -0.00238  -0.00001  -1.07315
    D8        3.10269   0.00002   0.00268  -0.00210   0.00060   3.10328
    D9        1.06970   0.00001   0.00216  -0.00184   0.00033   1.07003
   D10       -1.79558   0.00002   0.01384  -0.00571   0.00824  -1.78734
   D11        1.26858  -0.00002   0.01084  -0.00697   0.00396   1.27254
   D12        0.32146   0.00003   0.01356  -0.00580   0.00780   0.32927
   D13       -2.89756  -0.00001   0.01057  -0.00706   0.00353  -2.89404
   D14        2.34883   0.00001   0.01407  -0.00614   0.00798   2.35681
   D15       -0.87020  -0.00003   0.01108  -0.00740   0.00370  -0.86650
   D16        3.06693  -0.00012  -0.00314  -0.00184  -0.00504   3.06188
   D17       -0.09392  -0.00007  -0.00503  -0.00415  -0.00917  -0.10309
   D18       -0.00768  -0.00008  -0.00051  -0.00077  -0.00135  -0.00903
   D19        3.11465  -0.00003  -0.00239  -0.00308  -0.00547   3.10918
   D20       -3.07693   0.00003   0.00201   0.00019   0.00229  -3.07465
   D21        0.07371   0.00002   0.00205   0.00090   0.00299   0.07669
   D22        0.00524   0.00000  -0.00024  -0.00079  -0.00100   0.00424
   D23       -3.12731  -0.00001  -0.00021  -0.00008  -0.00030  -3.12760
   D24        0.00741   0.00013   0.00108   0.00205   0.00321   0.01063
   D25       -2.97732   0.00010   0.00373   0.00368   0.00748  -2.96984
   D26       -3.11618   0.00009   0.00285   0.00421   0.00708  -3.10910
   D27        0.18228   0.00006   0.00549   0.00585   0.01134   0.19362
   D28       -0.00078   0.00009   0.00094   0.00213   0.00309   0.00231
   D29       -3.13443  -0.00004  -0.00083  -0.00070  -0.00160  -3.13603
   D30        3.13172   0.00009   0.00090   0.00142   0.00238   3.13411
   D31       -0.00192  -0.00003  -0.00088  -0.00141  -0.00231  -0.00423
   D32       -0.00398  -0.00013  -0.00122  -0.00253  -0.00381  -0.00779
   D33        2.98145  -0.00008  -0.00350  -0.00417  -0.00790   2.97355
   D34        3.12949  -0.00001   0.00058   0.00036   0.00098   3.13047
   D35       -0.16826   0.00005  -0.00170  -0.00128  -0.00310  -0.17137
   D36        0.81662   0.00008  -0.00223  -0.00222  -0.00406   0.81256
   D37        3.00958  -0.00001  -0.00108  -0.00125  -0.00271   3.00687
   D38       -1.19050  -0.00007   0.00112  -0.00581  -0.00475  -1.19525
   D39       -2.13824   0.00002   0.00068  -0.00027   0.00088  -2.13736
   D40        0.05472  -0.00007   0.00182   0.00070   0.00223   0.05695
   D41        2.13782  -0.00013   0.00403  -0.00386   0.00019   2.13801
   D42       -1.05391   0.00005   0.00323  -0.00107   0.00218  -1.05173
   D43        1.05911   0.00003   0.00308  -0.00275   0.00025   1.05936
   D44        3.08749  -0.00003   0.00259  -0.00216   0.00049   3.08798
   D45       -3.13939   0.00004   0.00227  -0.00040   0.00190  -3.13749
   D46       -1.02636   0.00001   0.00211  -0.00207  -0.00004  -1.02640
   D47        1.00202  -0.00004   0.00163  -0.00148   0.00020   1.00222
   D48        1.05729   0.00004   0.00260  -0.00017   0.00246   1.05974
   D49       -3.11287   0.00001   0.00244  -0.00184   0.00052  -3.11235
   D50       -1.08449  -0.00004   0.00196  -0.00125   0.00076  -1.08373
   D51        1.48359   0.00001   0.03024   0.01403   0.04410   1.52769
   D52       -1.59446   0.00000   0.03301   0.01349   0.04652  -1.54794
   D53       -0.63480   0.00003   0.03003   0.01524   0.04524  -0.58956
   D54        2.57034   0.00002   0.03279   0.01471   0.04766   2.61800
   D55       -2.65928   0.00000   0.03032   0.01499   0.04512  -2.61416
   D56        0.54586  -0.00002   0.03308   0.01446   0.04754   0.59340
   D57       -3.08535  -0.00001   0.00252  -0.00074   0.00224  -3.08311
   D58        0.03187   0.00007   0.00388   0.00248   0.00643   0.03830
   D59        0.00160   0.00001   0.00016  -0.00028   0.00018   0.00178
   D60        3.11882   0.00008   0.00153   0.00294   0.00437   3.12319
   D61        3.09296  -0.00008  -0.00333  -0.00071  -0.00439   3.08857
   D62       -0.06077   0.00003  -0.00124   0.00028  -0.00112  -0.06189
   D63        0.00048  -0.00009  -0.00119  -0.00111  -0.00250  -0.00202
   D64        3.12994   0.00002   0.00089  -0.00012   0.00077   3.13071
   D65       -0.00311   0.00007   0.00092   0.00157   0.00220  -0.00091
   D66        3.06041   0.00002   0.00208  -0.00102   0.00049   3.06090
   D67       -3.12190   0.00000  -0.00038  -0.00145  -0.00172  -3.12362
   D68       -0.05839  -0.00006   0.00078  -0.00404  -0.00342  -0.06181
   D69       -0.00248   0.00014   0.00184   0.00216   0.00402   0.00154
   D70       -3.14014   0.00009   0.00144   0.00065   0.00229  -3.13785
   D71       -3.13188   0.00003  -0.00026   0.00116   0.00073  -3.13115
   D72        0.01364  -0.00001  -0.00065  -0.00036  -0.00099   0.01265
   D73        0.00338  -0.00013  -0.00167  -0.00226  -0.00377  -0.00039
   D74       -3.05481  -0.00008  -0.00297   0.00055  -0.00197  -3.05678
   D75        3.14093  -0.00008  -0.00126  -0.00070  -0.00200   3.13894
   D76        0.08275  -0.00003  -0.00256   0.00211  -0.00020   0.08254
   D77       -0.22401  -0.00001  -0.00008  -0.00062  -0.00047  -0.22448
   D78       -2.40816   0.00008   0.00102  -0.00180  -0.00021  -2.40837
   D79        1.75508   0.00002   0.00215  -0.00631  -0.00400   1.75109
   D80        2.82094  -0.00007   0.00139  -0.00385  -0.00255   2.81839
   D81        0.63679   0.00003   0.00249  -0.00503  -0.00228   0.63451
   D82       -1.48315  -0.00004   0.00363  -0.00954  -0.00607  -1.48922
   D83       -1.06507   0.00001  -0.00060  -0.00040  -0.00097  -1.06605
   D84        3.09050  -0.00001  -0.00053  -0.00092  -0.00143   3.08907
   D85        1.06241   0.00004  -0.00009  -0.00085  -0.00099   1.06142
   D86        1.06198  -0.00001  -0.00095  -0.00018  -0.00110   1.06088
   D87       -1.06564  -0.00004  -0.00088  -0.00070  -0.00156  -1.06719
   D88       -3.09373   0.00002  -0.00044  -0.00063  -0.00112  -3.09485
   D89        3.14139  -0.00001  -0.00066  -0.00046  -0.00108   3.14031
   D90        1.01378  -0.00004  -0.00059  -0.00098  -0.00154   1.01224
   D91       -1.01431   0.00002  -0.00015  -0.00090  -0.00111  -1.01541
   D92        0.04946   0.00002   0.00277   0.01240   0.01506   0.06453
   D93       -3.09187   0.00003   0.00347   0.01201   0.01530  -3.07656
   D94        2.17893  -0.00002   0.00229   0.01307   0.01530   2.19423
   D95       -0.96240  -0.00001   0.00299   0.01268   0.01554  -0.94686
   D96       -2.07926   0.00001   0.00230   0.01308   0.01542  -2.06384
   D97        1.06259   0.00002   0.00300   0.01270   0.01566   1.07825
   D98       -3.13969   0.00000  -0.00041  -0.00056  -0.00115  -3.14084
   D99        0.01784  -0.00003  -0.00156  -0.00222  -0.00379   0.01405
   D100       0.00168  -0.00001  -0.00100  -0.00023  -0.00136   0.00032
   D101      -3.12397  -0.00004  -0.00216  -0.00189  -0.00400  -3.12797
   D102       3.13977  -0.00001   0.00031  -0.00005   0.00042   3.14020
   D103      -0.00210   0.00000  -0.00055   0.00040  -0.00009  -0.00219
   D104      -0.00162   0.00000   0.00085  -0.00035   0.00061  -0.00101
   D105       3.13969   0.00001  -0.00001   0.00010   0.00009   3.13979
   D106      -0.00115   0.00001   0.00081   0.00072   0.00162   0.00048
   D107       3.10909   0.00001  -0.00040   0.00027   0.00014   3.10923
   D108       3.12560   0.00004   0.00189   0.00227   0.00409   3.12969
   D109      -0.04734   0.00004   0.00068   0.00182   0.00260  -0.04474
   D110       0.00097   0.00000  -0.00037   0.00083   0.00039   0.00136
   D111      -3.13998   0.00000  -0.00102   0.00071  -0.00040  -3.14038
   D112      -3.14034   0.00000   0.00049   0.00038   0.00091  -3.13943
   D113       0.00189   0.00000  -0.00016   0.00026   0.00012   0.00201
   D114       0.00010  -0.00001  -0.00026  -0.00094  -0.00121  -0.00112
   D115      -3.10518  -0.00001   0.00099  -0.00045   0.00043  -3.10475
   D116       3.14103  -0.00001   0.00040  -0.00082  -0.00040   3.14063
   D117       0.03576  -0.00001   0.00165  -0.00032   0.00124   0.03700
   D118      -1.16482   0.00000  -0.00472  -0.00657  -0.01124  -1.17606
   D119       1.03091  -0.00009  -0.00736  -0.00696  -0.01498   1.01593
   D120       3.10806   0.00008  -0.01039   0.00245  -0.00810   3.09996
   D121       1.93614   0.00000  -0.00618  -0.00713  -0.01311   1.92303
   D122      -2.15132  -0.00009  -0.00882  -0.00752  -0.01685  -2.16817
   D123      -0.07417   0.00008  -0.01185   0.00189  -0.00998  -0.08414
   D124      -0.50245   0.00001  -0.02376   0.03250   0.00845  -0.49399
   D125       2.48133   0.00002  -0.02166   0.03274   0.01080   2.49213
   D126      -2.57413   0.00000  -0.02050   0.03463   0.01408  -2.56006
   D127       0.40964   0.00001  -0.01839   0.03486   0.01643   0.42606
   D128       1.57978  -0.00006  -0.02203   0.02925   0.00754   1.58732
   D129      -1.71963  -0.00006  -0.01993   0.02948   0.00989  -1.70974
         Item               Value     Threshold  Converged?
 Maximum Force            0.000744     0.000450     NO 
 RMS     Force            0.000125     0.000300     YES
 Maximum Displacement     0.158471     0.001800     NO 
 RMS     Displacement     0.026113     0.001200     NO 
 Predicted change in Energy=-1.947244D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384205   -2.648131    3.075850
      2          6           0       -3.252725   -3.155528    1.612765
      3          6           0       -2.000067   -2.660136    0.947500
      4          6           0       -1.776391   -1.650387    0.026085
      5          7           0       -0.721026   -3.145547    1.260187
      6          6           0        0.216668   -2.448339    0.557705
      7          7           0       -0.392085   -1.517537   -0.206321
      8          6           0       -2.046023    4.208501    2.700645
      9          6           0       -2.456671    4.123412    1.204617
     10          6           0       -1.454091    3.375711    0.370095
     11          6           0       -1.319375    2.027598    0.084904
     12          7           0       -0.352763    3.981729   -0.252850
     13          6           0        0.400727    3.030938   -0.876571
     14          7           0       -0.161889    1.818091   -0.691355
     15          6           0        5.226605    0.279532    2.435484
     16          6           0        5.701276   -0.026603    0.998854
     17          6           0        4.564084   -0.129498    0.018612
     18          6           0        3.200608    0.064500    0.162451
     19          7           0        4.732668   -0.474877   -1.332502
     20          6           0        3.519494   -0.485093   -1.957426
     21          7           0        2.555610   -0.158348   -1.072903
     22         30           0        0.528845   -0.021276   -1.243710
     23          1           0       -4.315437   -3.020754    3.515210
     24          1           0       -3.404973   -1.552837    3.115211
     25          1           0       -2.557457   -2.999182    3.706390
     26          1           0       -4.115014   -2.816560    1.028638
     27          1           0       -3.279257   -4.253451    1.598058
     28          1           0       -2.508922   -1.044229   -0.482666
     29          1           0       -0.527977   -3.905500    1.904099
     30          1           0        1.278187   -2.629139    0.614119
     31          1           0       -1.950659    3.209246    3.141085
     32          1           0       -2.808623    4.757035    3.263796
     33          1           0       -1.091663    4.733303    2.829938
     34          1           0       -3.426441    3.620082    1.123152
     35          1           0       -2.598944    5.134876    0.801626
     36          1           0       -1.958572    1.219216    0.398140
     37          1           0       -0.154321    4.976857   -0.245766
     38          1           0        1.304952    3.239379   -1.425847
     39          1           0        4.698105    1.239222    2.488920
     40          1           0        4.566878   -0.508939    2.818105
     41          1           0        6.089658    0.342300    3.105529
     42          1           0        6.271689   -0.966663    0.993829
     43          1           0        6.396205    0.758966    0.668503
     44          1           0        2.660295    0.353339    1.049170
     45          1           0        5.621723   -0.683927   -1.775214
     46          1           0        3.377100   -0.721160   -2.999977
     47          8           0       -0.072606   -0.330153   -3.212798
     48          1           0       -0.306057   -1.211383   -3.566174
     49          1           0       -0.277582    0.372242   -3.860549
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554141   0.000000
     3  C    2.538869   1.502379   0.000000
     4  C    3.589098   2.638667   1.385146   0.000000
     5  N    3.261377   2.556151   1.403333   2.207331   0.000000
     6  C    4.398552   3.694585   2.260688   2.211704   1.363397
     7  N    4.582977   3.765017   2.285266   1.409953   2.215686
     8  C    6.996065   7.541123   7.088992   6.446127   7.610031
     9  C    7.086299   7.333707   6.803758   5.931987   7.473508
    10  C    6.879907   6.887408   6.087933   5.048156   6.622421
    11  C    5.922138   5.739076   4.814796   3.706737   5.338609
    12  N    8.014046   7.926584   6.947576   5.815948   7.295407
    13  C    7.886645   7.603740   6.440448   5.241129   6.631217
    14  N    6.672503   6.292783   5.110700   3.892516   5.362728
    15  C    9.117419   9.185615   7.942325   7.653218   6.963246
    16  C    9.681544   9.504798   8.139337   7.713524   7.144373
    17  C    8.880626   8.532331   7.096128   6.520336   6.210511
    18  C    7.694545   7.356459   5.923425   5.265924   5.185426
    19  N    9.488953   8.923395   7.436631   6.752439   6.602825
    20  C    8.813265   8.108047   6.605675   5.773960   5.950887
    21  N    7.661108   7.066304   5.576304   4.711708   5.010291
    22  Zn   6.393037   5.681835   4.261499   3.095238   4.194371
    23  H    1.095024   2.183305   3.476222   4.527544   4.245055
    24  H    1.096198   2.202077   2.810488   3.493494   3.630622
    25  H    1.097420   2.211585   2.834979   3.996743   3.062321
    26  H    2.180258   1.095284   2.122275   2.798969   3.417748
    27  H    2.184475   1.098342   2.144343   3.391998   2.808230
    28  H    4.000207   3.066212   2.217085   1.078358   3.263380
    29  H    3.333469   2.841053   2.152454   3.189202   1.014602
    30  H    5.272417   4.669427   3.295308   3.261011   2.163547
    31  H    6.030604   6.673941   6.266091   5.774914   6.740414
    32  H    7.429880   8.095171   7.812389   7.252816   8.415660
    33  H    7.733162   8.269543   7.683209   7.005851   8.042249
    34  H    6.565463   6.795498   6.442556   5.630636   7.287784
    35  H    8.146406   8.355608   7.819344   6.878798   8.503074
    36  H    4.915174   4.721074   3.918277   2.899352   4.617988
    37  H    8.922204   8.898872   7.946969   6.828278   8.280248
    38  H    8.770190   8.420238   7.166603   5.959244   7.217108
    39  H    8.987754   9.126728   7.902307   7.505631   7.078344
    40  H    8.237857   8.342869   7.159020   7.023912   6.110707
    41  H    9.934669  10.086786   8.894681   8.679200   7.871200
    42  H   10.019902   9.792276   8.443455   8.134839   7.329157
    43  H   10.632970  10.455464   9.070031   8.544531   8.139428
    44  H    7.046434   6.898811   5.550706   4.974516   4.870325
    45  H   10.416220   9.815448   8.331281   7.675338   7.450080
    46  H    9.292155   8.435527   6.946663   6.048056   6.389154
    47  O    7.475747   6.432881   5.143151   3.890535   5.324893
    48  H    7.460276   6.267691   5.034064   3.906267   5.216028
    49  H    8.178471   7.159176   5.939664   4.630700   6.228437
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349337   0.000000
     8  C    7.350203   6.631250   0.000000
     9  C    7.124125   6.170378   1.553696   0.000000
    10  C    6.061864   5.040237   2.544678   1.503546   0.000000
    11  C    4.755731   3.675957   3.482307   2.634319   1.384518
    12  N    6.505923   5.499603   3.411992   2.563340   1.402941
    13  C    5.666878   4.665448   4.491070   3.699941   2.261282
    14  N    4.461601   3.378559   4.557377   3.765002   2.285310
    15  C    6.005564   6.463611   8.270322   8.678892   7.647474
    16  C    6.011683   6.387830   8.991820   9.155166   7.947978
    17  C    4.956578   5.151782   8.348955   8.293664   6.973411
    18  C    3.921031   3.942876   7.151385   7.040290   5.716070
    19  N    5.278417   5.349627   9.173383   8.903248   7.483438
    20  C    4.592262   4.408259   8.643056   8.182382   6.712653
    21  N    3.656992   3.359652   7.381333   6.974492   5.536201
    22  Zn   3.038616   2.040363   6.330790   5.664455   4.251579
    23  H    5.441918   5.612677   7.620754   7.735176   7.680742
    24  H    4.523168   4.484565   5.933939   6.063782   5.969270
    25  H    4.232424   4.710989   7.295464   7.549859   7.279254
    26  H    4.372737   4.131922   7.511845   7.137526   6.771883
    27  H    4.069676   4.367697   8.622134   8.426344   7.939976
    28  H    3.237707   2.186639   6.159458   5.436374   4.623390
    29  H    2.119101   3.189781   8.293127   8.286891   7.498458
    30  H    1.078283   2.167623   7.883989   7.739173   6.601751
    31  H    6.586306   5.998063   1.096172   2.200376   2.820048
    32  H    8.269990   7.566481   1.095257   2.183018   3.480851
    33  H    7.645309   6.984359   1.096784   2.208366   2.832885
    34  H    7.100543   6.113096   2.177218   1.095642   2.125318
    35  H    8.092733   7.081016   2.184071   1.098045   2.142795
    36  H    4.267095   3.210775   3.774255   3.054973   2.214894
    37  H    7.477749   6.498865   3.584724   2.851806   2.152292
    38  H    6.121191   5.195712   5.403347   4.674469   3.294892
    39  H    6.116450   6.385458   7.371886   7.820409   6.848615
    40  H    5.272096   5.895399   8.123946   8.566928   7.572009
    41  H    6.983629   7.512678   9.016693   9.536772   8.578597
    42  H    6.248907   6.793357   9.943836  10.106313   8.884421
    43  H    6.963171   7.213089   9.343453   9.485796   8.280311
    44  H    3.749966   3.793871   6.303894   6.357748   5.150150
    45  H    6.145752   6.270742  10.137233   9.861559   8.435055
    46  H    5.062468   4.758727   9.284876   8.670720   7.175106
    47  O    4.334407   3.248207   7.711197   6.710556   5.336577
    48  H    4.337013   3.374869   8.466147   7.472993   6.152530
    49  H    5.265068   4.115551   7.803431   6.669005   5.320090
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.206138   0.000000
    13  C    2.211306   1.364103   0.000000
    14  N    1.409342   2.215863   1.349755   0.000000
    15  C    7.171527   7.215452   6.467537   6.417176   0.000000
    16  C    7.371877   7.367827   6.400124   6.374669   1.543677
    17  C    6.266781   6.414925   5.303136   5.160618   2.539195
    18  C    4.928490   5.305055   4.209353   3.887217   3.052471
    19  N    6.700644   6.847524   5.591451   5.442927   3.874380
    20  C    5.822317   6.152435   4.822596   4.523292   4.774572
    21  N    4.597215   5.125560   3.854039   3.381818   4.431109
    22  Zn   3.062518   4.217000   3.076884   2.040951   5.974604
    23  H    6.799209   8.884583   8.840413   7.639474  10.154223
    24  H    5.133420   7.161791   7.171379   6.030812   8.850070
    25  H    6.317952   8.322822   8.131219   6.948743   8.541474
    26  H    5.672045   7.874863   7.629873   6.329736   9.941370
    27  H    6.751470   8.933556   8.528094   7.198821   9.674653
    28  H    3.342645   5.473764   5.022768   3.707424   8.372952
    29  H    6.255991   8.178723   7.530523   6.295228   7.135270
    30  H    5.358413   6.864052   5.918493   4.853446   5.231418
    31  H    3.336923   3.829986   4.658579   4.452258   7.784228
    32  H    4.446690   4.358801   5.515612   5.593372   9.235747
    33  H    3.861076   3.257978   4.343211   4.665023   7.740295
    34  H    2.837903   3.386985   4.358119   4.146915   9.367854
    35  H    3.436010   2.736238   4.030003   4.378275   9.353239
    36  H    1.077112   3.260964   3.236281   2.184884   7.527320
    37  H    3.188232   1.014746   2.119574   3.190048   7.629437
    38  H    3.261575   2.162180   1.078320   2.170521   6.248994
    39  H    6.527702   6.367882   5.744931   5.836847   1.096892
    40  H    6.967953   7.334830   6.598346   6.331873   1.096962
    41  H    8.176685   8.125820   7.446464   7.461644   1.094423
    42  H    8.210724   8.362067   7.344890   7.210106   2.173379
    43  H    7.840930   7.535494   6.595064   6.780822   2.172566
    44  H    4.423881   4.892749   3.997957   3.624865   2.917749
    45  H    7.680575   7.731780   6.470439   6.394139   4.337551
    46  H    6.255321   6.601193   5.238883   4.929703   5.828060
    47  O    4.241257   5.237567   4.120550   3.313699   7.768940
    48  H    4.984794   6.160252   5.072553   4.178885   8.297775
    49  H    4.403650   5.103876   4.053751   3.485349   8.363295
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.504881   0.000000
    18  C    2.638410   1.384699   0.000000
    19  N    2.564053   1.404711   2.207491   0.000000
    20  C    3.702698   2.263259   2.213056   1.364707   0.000000
    21  N    3.768918   2.286089   1.411305   2.215211   1.348411
    22  Zn   5.637655   4.229458   3.020424   4.229156   3.109420
    23  H   10.753210   9.971532   8.789238  10.575916   9.887641
    24  H    9.472705   8.667219   7.414059   9.336239   8.649853
    25  H    9.185513   8.517695   7.423002   9.214579   8.679215
    26  H   10.205111   9.141509   7.910063   9.451980   8.522793
    27  H    9.943604   9.001091   7.917974   9.330421   8.547806
    28  H    8.404631   7.149505   5.851854   7.313481   6.231320
    29  H    7.393842   6.613799   5.718092   7.065348   6.556872
    30  H    5.146351   4.171324   3.339969   4.512606   4.029047
    31  H    8.579742   7.958576   6.730322   8.846050   8.340595
    32  H   10.021554   9.421584   8.230984  10.264986   9.735817
    33  H    8.494327   7.971064   6.880174   8.852902   8.450637
    34  H    9.830004   8.895384   7.581747   9.453570   8.636460
    35  H    9.776166   8.923885   7.729946   9.475039   8.753954
    36  H    7.783713   6.671440   5.292075   7.116022   6.201819
    37  H    7.802031   6.957593   5.962671   7.401692   6.801440
    38  H    5.989447   4.904869   4.024433   5.055061   4.365600
    39  H    2.197490   2.827327   3.005815   4.188388   4.912472
    40  H    2.197540   2.825092   3.041056   4.154056   4.889097
    41  H    2.173709   3.475489   4.133460   4.712251   5.737929
    42  H    1.099596   2.137243   3.344552   2.832358   4.064036
    43  H    1.099625   2.137380   3.309110   2.879885   4.088844
    44  H    3.065037   2.218016   1.077793   3.263898   3.237408
    45  H    2.851991   2.154948   3.190060   1.014946   2.119458
    46  H    4.677056   3.297101   3.263336   2.163029   1.078386
    47  O    7.153171   5.655189   4.718260   5.162084   3.808299
    48  H    7.637488   6.143243   5.275151   5.560619   4.213123
    49  H    7.714896   6.224256   5.327011   5.675495   4.332977
                   21         22         23         24         25
    21  N    0.000000
    22  Zn   2.038563   0.000000
    23  H    8.743880   7.423695   0.000000
    24  H    7.417106   6.068014   1.773054   0.000000
    25  H    7.553505   6.549555   1.768476   1.777552   0.000000
    26  H    7.481964   5.877295   2.502980   2.540658   3.103174
    27  H    7.612462   6.363065   2.503733   3.100140   2.557195
    28  H    5.175196   3.294488   4.811773   3.742501   4.623028
    29  H    5.693171   5.110065   4.209906   3.908826   2.861547
    30  H    3.253100   3.288463   6.313345   5.417184   4.940773
    31  H    7.028858   5.984199   6.674207   4.979271   6.263574
    32  H    8.470122   7.368078   7.926393   6.339732   7.772894
    33  H    7.243136   6.467354   8.425420   6.704352   7.918841
    34  H    7.408383   5.874165   7.114278   5.543271   7.158415
    35  H    7.622435   6.368075   8.764941   7.122350   8.637261
    36  H    4.943632   3.228271   5.766133   4.142323   5.394262
    37  H    5.864999   5.142367   9.768398   8.031178   9.220184
    38  H    3.637756   3.356693   9.756642   8.109867   8.954200
    39  H    4.385210   5.736210  10.022205   8.593469   8.490552
    40  H    4.394093   5.748205   9.256926   8.045396   7.599112
    41  H    5.495401   7.068996  10.942759   9.681925   9.289733
    42  H    4.328278   6.235430  11.075373   9.923793   9.457428
    43  H    4.315567   6.220228  11.710221  10.363103  10.174502
    44  H    2.185401   3.152889   8.131832   6.685021   6.747232
    45  H    3.189125   5.163236  11.497673  10.303034  10.114710
    46  H    2.169151   3.418606  10.339774   9.169718   9.240330
    47  O    3.393551   2.081936   8.396847   7.255572   7.821340
    48  H    3.938835   2.739937   8.336363   7.372976   7.820179
    49  H    4.009923   2.766412   9.067443   7.883384   8.592025
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.757095   0.000000
    28  H    2.829262   3.901530   0.000000
    29  H    3.849552   2.790031   4.219912   0.000000
    30  H    5.412353   4.937290   4.249362   2.560347   0.000000
    31  H    6.742196   7.735499   5.615628   7.360283   7.134266
    32  H    8.003870   9.175241   6.912342   9.060333   8.847507
    33  H    8.329811   9.330854   6.808953   8.706539   8.045595
    34  H    6.474057   7.889215   5.017598   8.102182   7.838712
    35  H    8.097860   9.446577   6.311802   9.339847   8.680279
    36  H    4.619010   5.756223   2.490359   5.529668   5.033199
    37  H    8.834508   9.917837   6.469447   9.146464   7.787339
    38  H    8.489694   9.289858   5.812445   8.093050   6.213025
    39  H    9.810853   9.726324   8.123159   7.356773   5.493171
    40  H    9.159833   8.779050   7.826147   6.191089   4.490912
    41  H   10.882426  10.543717   9.419830   7.954894   6.179549
    42  H   10.550210  10.118727   8.904223   7.463298   5.276653
    43  H   11.108546  10.936314   9.158493   8.439682   6.138103
    44  H    7.480206   7.536715   5.569607   5.388292   3.315820
    45  H   10.354407  10.166017   8.240624   7.857142   5.325322
    46  H    8.760834   8.827576   6.409874   7.031330   4.594291
    47  O    6.364986   6.987075   3.728158   6.258841   4.664254
    48  H    6.180375   6.690545   3.793227   6.101753   4.689851
    49  H    6.985591   7.759090   4.288982   7.182822   5.608151
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.773926   0.000000
    33  H    1.776917   1.771087   0.000000
    34  H    2.533530   2.501344   3.098963   0.000000
    35  H    3.098612   2.499803   2.558752   1.755771   0.000000
    36  H    3.388809   4.631494   4.360502   2.905932   3.988141
    37  H    4.221615   4.405754   3.224575   3.797571   2.664242
    38  H    5.608634   6.420088   5.107570   5.387802   4.878007
    39  H    6.965082   8.326248   6.770990   8.575667   8.442157
    40  H    7.510493   9.073431   7.713645   9.155044   9.341726
    41  H    8.536237   9.934503   8.421890  10.258159  10.186686
    42  H    9.468682  10.971124   9.491041  10.728872  10.768188
    43  H    9.043654  10.365760   8.748447  10.240951  10.003951
    44  H    5.813193   7.362484   6.035926   6.908360   7.112241
    45  H    9.831976  11.227931   9.778719  10.430450  10.396054
    46  H    9.030268  10.368638   9.149258   9.062822   9.190128
    47  O    7.511741   8.678223   7.949322   6.756703   7.236334
    48  H    8.199634   9.409216   8.767366   7.420891   8.038035
    49  H    7.737613   8.740074   8.027715   6.730606   7.057428
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.217796   0.000000
    38  H    4.249538   2.557518   0.000000
    39  H    6.977328   6.707791   5.553334   0.000000
    40  H    7.171070   7.859451   6.534613   1.783717   0.000000
    41  H    8.536565   8.467441   7.198600   1.766662   1.768072
    42  H    8.536399   8.840567   6.943637   3.094737   2.538479
    43  H    8.371811   7.844481   6.038179   2.535372   3.094319
    44  H    4.744209   5.565594   4.036322   2.647704   2.740020
    45  H    8.112107   8.230818   5.843706   4.768062   4.716131
    46  H    6.616771   7.247345   4.738940   5.976298   5.942279
    47  O    4.358473   6.080651   4.222845   7.598171   7.611081
    48  H    4.935018   7.024418   5.194769   8.228685   8.062129
    49  H    4.656128   5.855283   4.080768   8.113253   8.297572
                   41         42         43         44         45
    41  H    0.000000
    42  H    2.491144   0.000000
    43  H    2.491320   1.760436   0.000000
    44  H    3.998658   3.845470   3.777097   0.000000
    45  H    5.009367   2.858320   2.941685   4.221744   0.000000
    46  H    6.765066   4.938563   4.976294   4.250171   2.557296
    47  O    8.851380   7.638778   7.622085   5.108843   5.883636
    48  H    9.371804   8.007512   8.169153   5.705173   6.214847
    49  H    9.437632   8.261393   8.074732   5.721611   6.345543
                   46         47         48         49
    46  H    0.000000
    47  O    3.478311   0.000000
    48  H    3.758529   0.977722   0.000000
    49  H    3.910603   0.977219   1.611004   0.000000
 Stoichiometry    C15H26N6OZn(2+)
 Framework group  C1[X(C15H26N6OZn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.371276   -3.017241    1.900598
      2          6           0       -3.901448   -3.437289    0.479972
      3          6           0       -2.542742   -2.891375    0.143761
      4          6           0       -2.140260   -1.827511   -0.646702
      5          7           0       -1.356397   -3.381189    0.711220
      6          6           0       -0.300698   -2.634833    0.278434
      7          7           0       -0.742647   -1.667360   -0.551859
      8          6           0       -3.141179    3.862798    2.211812
      9          6           0       -3.201646    3.860750    0.659295
     10          6           0       -2.019694    3.173058    0.034218
     11          6           0       -1.793105    1.845257   -0.285923
     12          7           0       -0.820469    3.825412   -0.289106
     13          6           0        0.075999    2.920198   -0.776662
     14          7           0       -0.485820    1.692998   -0.789974
     15          6           0        4.092245    0.029715    3.387940
     16          6           0        4.885720   -0.187488    2.081740
     17          6           0        4.001682   -0.244675    0.865239
     18          6           0        2.636813   -0.073184    0.706764
     19          7           0        4.478654   -0.509128   -0.429278
     20          6           0        3.438315   -0.495242   -1.312414
     21          7           0        2.292463   -0.230289   -0.652841
     22         30           0        0.353886   -0.104029   -1.270673
     23          1           0       -5.368791   -3.424202    2.096621
     24          1           0       -4.425602   -1.926359    1.993741
     25          1           0       -3.700244   -3.396001    2.681998
     26          1           0       -4.617288   -3.073650   -0.265002
     27          1           0       -3.898693   -4.532708    0.399946
     28          1           0       -2.752881   -1.200221   -1.274444
     29          1           0       -1.296155   -4.175328    1.339814
     30          1           0        0.724598   -2.807857    0.563958
     31          1           0       -3.124661    2.840624    2.607389
     32          1           0       -4.023594    4.369888    2.616524
     33          1           0       -2.252939    4.388818    2.582309
     34          1           0       -4.116180    3.353225    0.332987
     35          1           0       -3.272580    4.892458    0.290172
     36          1           0       -2.467705    1.013591   -0.170090
     37          1           0       -0.651708    4.820399   -0.183135
     38          1           0        1.075789    3.169387   -1.094624
     39          1           0        3.543363    0.979272    3.372365
     40          1           0        3.381537   -0.786319    3.567680
     41          1           0        4.780196    0.062120    4.238490
     42          1           0        5.464049   -1.119843    2.154958
     43          1           0        5.618987    0.622964    1.960648
     44          1           0        1.903872    0.158087    1.462375
     45          1           0        5.449239   -0.683056   -0.669753
     46          1           0        3.540280   -0.671674   -2.371372
     47          8           0        0.219470   -0.303878   -3.338631
     48          1           0        0.092117   -1.165370   -3.783099
     49          1           0        0.149802    0.432907   -3.976793
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1982652      0.1526515      0.1181219
 Standard basis: LANL2DZ (5D, 7F)
 There are   270 symmetry adapted cartesian basis functions of A   symmetry.
 There are   268 symmetry adapted basis functions of A   symmetry.
   268 basis functions,   693 primitive gaussians,   270 cartesian basis functions
    88 alpha electrons       88 beta electrons
       nuclear repulsion energy      2016.0137828755 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12815 LenP2D=   49862.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   268 RedAO= T EigKep=  1.61D-03  NBF=   268
 NBsUse=   268 1.00D-06 EigRej= -1.00D+00 NBFU=   268
 Initial guess from the checkpoint file:  "crystal_high_re_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999991    0.003527    0.000043   -0.002223 Ang=   0.48 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1056.09089531     A.U. after   10 cycles
            NFock= 10  Conv=0.31D-08     -V/T= 1.9603
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12815 LenP2D=   49862.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000055506    0.000024070    0.000073356
      3        6          -0.000007645   -0.000059008    0.000073435
      4        6           0.000029386    0.000064697   -0.000066824
      5        7           0.000003823   -0.000070355   -0.000063594
      6        6          -0.000076572    0.000059226    0.000125769
      7        7          -0.000002715   -0.000061633   -0.000170587
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000046834    0.000135001    0.000100503
     10        6           0.000112499    0.000137131   -0.000125658
     11        6          -0.000110362   -0.000059247    0.000043127
     12        7          -0.000048029   -0.000011758    0.000172446
     13        6          -0.000100319   -0.000019960   -0.000271067
     14        7           0.000340836   -0.000217320    0.000076430
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000010474   -0.000009411    0.000018131
     17        6           0.000178691   -0.000163991   -0.000151662
     18        6          -0.000207866    0.000202628    0.000062733
     19        7          -0.000053450    0.000043890    0.000017519
     20        6           0.000094627    0.000147726    0.000012616
     21        7          -0.000081471   -0.000250275    0.000071742
     22       30          -0.000234770    0.000370531   -0.000105384
     23        1          -0.000003238   -0.000004139   -0.000019152
     24        1           0.000007127    0.000031069   -0.000001455
     25        1          -0.000013392    0.000011787   -0.000005249
     26        1          -0.000005083    0.000000715   -0.000015051
     27        1          -0.000011007   -0.000019065    0.000001446
     28        1           0.000009725    0.000039137    0.000042965
     29        1           0.000000822   -0.000015669   -0.000000204
     30        1           0.000002714    0.000016377    0.000024452
     31        1          -0.000010543   -0.000053122    0.000056915
     32        1           0.000070123   -0.000045796    0.000027971
     33        1           0.000035753    0.000078001   -0.000025544
     34        1          -0.000050567   -0.000059314    0.000010051
     35        1           0.000014384    0.000030715    0.000027698
     36        1          -0.000003573   -0.000046864   -0.000002172
     37        1           0.000037050    0.000003595    0.000024549
     38        1           0.000031521   -0.000011915    0.000008007
     39        1          -0.000023255    0.000059791   -0.000016724
     40        1          -0.000011309   -0.000024409    0.000001069
     41        1          -0.000015962   -0.000010121   -0.000010309
     42        1          -0.000011697    0.000000117    0.000043226
     43        1           0.000024596    0.000020318   -0.000022849
     44        1           0.000000942    0.000021221    0.000025666
     45        1           0.000007323   -0.000010199   -0.000011132
     46        1           0.000029391    0.000002059   -0.000007447
     47        8           0.000077298   -0.000475924    0.000014368
     48        1          -0.000006475    0.000027874   -0.000060959
     49        1          -0.000013113    0.000206489    0.000034963
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000475924 RMS     0.000093861

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000245247 RMS     0.000053399
 Search for a local minimum.
 Step number  45 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   40   41   43   44   45
 DE= -8.80D-06 DEPred=-1.95D-05 R= 4.52D-01
 Trust test= 4.52D-01 RLast= 1.31D-01 DXMaxT set to 9.40D-01
 ITU=  0  1  1 -1  0  0  0  0  0  0 -1  1  1  0  1  0  0  0  0  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  0
     Eigenvalues ---    0.00020   0.00046   0.00141   0.00175   0.00211
     Eigenvalues ---    0.00229   0.00234   0.00246   0.00575   0.00866
     Eigenvalues ---    0.01228   0.01350   0.01440   0.01484   0.01677
     Eigenvalues ---    0.01828   0.01851   0.01860   0.01905   0.01993
     Eigenvalues ---    0.02021   0.02036   0.02216   0.02254   0.02361
     Eigenvalues ---    0.03036   0.03320   0.03901   0.04022   0.04090
     Eigenvalues ---    0.04140   0.04260   0.04598   0.04678   0.04979
     Eigenvalues ---    0.05286   0.05307   0.05330   0.05352   0.05383
     Eigenvalues ---    0.05428   0.05550   0.05562   0.05580   0.06552
     Eigenvalues ---    0.06910   0.08541   0.09328   0.09384   0.09418
     Eigenvalues ---    0.09811   0.10939   0.11429   0.11656   0.12423
     Eigenvalues ---    0.12782   0.12897   0.12995   0.15297   0.15808
     Eigenvalues ---    0.15941   0.15976   0.15991   0.15994   0.15999
     Eigenvalues ---    0.15999   0.15999   0.16001   0.16005   0.16008
     Eigenvalues ---    0.16018   0.16026   0.16029   0.16082   0.16098
     Eigenvalues ---    0.16124   0.16390   0.16739   0.19443   0.21143
     Eigenvalues ---    0.21959   0.22529   0.22776   0.22859   0.23120
     Eigenvalues ---    0.23508   0.23813   0.24518   0.24750   0.25113
     Eigenvalues ---    0.25963   0.27061   0.27421   0.28079   0.31845
     Eigenvalues ---    0.32006   0.32173   0.33407   0.33714   0.33753
     Eigenvalues ---    0.33770   0.33837   0.33869   0.33961   0.34005
     Eigenvalues ---    0.34063   0.34098   0.34158   0.34237   0.34249
     Eigenvalues ---    0.34400   0.35303   0.35744   0.36099   0.36200
     Eigenvalues ---    0.36319   0.36347   0.36400   0.37953   0.39252
     Eigenvalues ---    0.39963   0.42570   0.42845   0.43245   0.44732
     Eigenvalues ---    0.45399   0.45452   0.45526   0.45575   0.46165
     Eigenvalues ---    0.47990   0.49391   0.49847   0.52237   0.53092
     Eigenvalues ---    0.54490   0.55028   0.573781000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    45   44   43   42   41
 RFO step:  Lambda=-1.88396455D-06.
 DidBck=T Rises=F RFO-DIIS coefs:    0.61188    0.18534    0.70491   -0.02083   -0.48129
 Iteration  1 RMS(Cart)=  0.01180731 RMS(Int)=  0.00005278
 Iteration  2 RMS(Cart)=  0.00008584 RMS(Int)=  0.00001934
 New curvilinear step failed, DQL= 3.61D-08 SP=-3.80D-01.
 ITry= 1 IFail=1 DXMaxC= 6.54D-02 DCOld= 1.00D+10 DXMaxT= 9.40D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01179140 RMS(Int)=  0.00005368
 Iteration  2 RMS(Cart)=  0.00008713 RMS(Int)=  0.00001936
 New curvilinear step failed, DQL= 3.78D-08 SP=-3.80D-01.
 ITry= 2 IFail=1 DXMaxC= 6.63D-02 DCOld= 1.00D+10 DXMaxT= 9.40D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01178808 RMS(Int)=  0.00005468
 Iteration  2 RMS(Cart)=  0.00008854 RMS(Int)=  0.00001939
 New curvilinear step failed, DQL= 3.96D-08 SP=-3.80D-01.
 ITry= 3 IFail=1 DXMaxC= 6.71D-02 DCOld= 1.00D+10 DXMaxT= 9.40D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01179735 RMS(Int)=  0.00005578
 Iteration  2 RMS(Cart)=  0.00009008 RMS(Int)=  0.00001941
 New curvilinear step failed, DQL= 4.14D-08 SP=-3.79D-01.
 ITry= 4 IFail=1 DXMaxC= 6.80D-02 DCOld= 1.00D+10 DXMaxT= 9.40D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01181917 RMS(Int)=  0.00005697
 Iteration  2 RMS(Cart)=  0.00009174 RMS(Int)=  0.00001944
 New curvilinear step failed, DQL= 4.34D-08 SP=-3.75D-01.
 ITry= 5 IFail=1 DXMaxC= 6.89D-02 DCOld= 1.00D+10 DXMaxT= 9.40D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01185347 RMS(Int)=  0.00005826
 Iteration  2 RMS(Cart)=  0.00009351 RMS(Int)=  0.00001948
 New curvilinear step failed, DQL= 4.55D-08 SP=-3.73D-01.
 ITry= 6 IFail=1 DXMaxC= 6.98D-02 DCOld= 1.00D+10 DXMaxT= 9.40D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01190014 RMS(Int)=  0.00005962
 Iteration  2 RMS(Cart)=  0.00009540 RMS(Int)=  0.00001952
 New curvilinear step failed, DQL= 4.78D-08 SP=-3.73D-01.
 ITry= 7 IFail=1 DXMaxC= 7.07D-02 DCOld= 1.00D+10 DXMaxT= 9.40D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01195904 RMS(Int)=  0.00006108
 Iteration  2 RMS(Cart)=  0.00009734 RMS(Int)=  0.00001956
 New curvilinear step failed, DQL= 5.01D-08 SP=-3.70D-01.
 ITry= 8 IFail=1 DXMaxC= 7.16D-02 DCOld= 1.00D+10 DXMaxT= 9.40D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01202995 RMS(Int)=  0.00006261
 Iteration  2 RMS(Cart)=  0.00009948 RMS(Int)=  0.00001960
 New curvilinear step failed, DQL= 5.27D-08 SP=-3.67D-01.
 ITry= 9 IFail=1 DXMaxC= 7.25D-02 DCOld= 1.00D+10 DXMaxT= 9.40D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01211269 RMS(Int)=  0.00006424
 Iteration  2 RMS(Cart)=  0.00010170 RMS(Int)=  0.00001965
 New curvilinear step failed, DQL= 5.53D-08 SP=-3.63D-01.
 ITry=10 IFail=1 DXMaxC= 7.33D-02 DCOld= 1.00D+10 DXMaxT= 9.40D-01 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00236175 RMS(Int)=  0.00353352 XScale=  5.00001456
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00236165 RMS(Int)=  0.00265017 XScale=  2.50000351
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00236124 RMS(Int)=  0.00176690 XScale=  1.66666659
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00236025 RMS(Int)=  0.00088380 XScale=  1.24999417
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00235760 RMS(Int)=  0.00002455 XScale=  0.99997597
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00003103 RMS(Int)=  0.00001711 XScale=  0.99996532
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00000011 RMS(Int)=  0.00001711 XScale=  0.99997336
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00000324 RMS(Int)=  0.00000399 XScale=  5.06747312
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39522  -0.00004   0.00002   0.00000   0.00001  -6.39521
    Y1       -5.00424   0.00003   0.00000   0.00000  -0.00002  -5.00426
    Z1        5.81251   0.00003   0.00000   0.00000   0.00000   5.81251
    X8       -3.86642   0.00023  -0.00001   0.00000  -0.00002  -3.86644
    Y8        7.95291  -0.00002   0.00002   0.00000   0.00003   7.95295
    Z8        5.10348   0.00005   0.00000   0.00000   0.00000   5.10348
   X15        9.87685  -0.00007  -0.00001   0.00000   0.00001   9.87686
   Y15        0.52824   0.00003  -0.00001   0.00000  -0.00002   0.52822
   Z15        4.60240  -0.00004   0.00000   0.00000   0.00000   4.60240
    R1        2.93690  -0.00005  -0.00012  -0.00015  -0.00027   2.93664
    R2        2.06930   0.00000   0.00007  -0.00006   0.00000   2.06930
    R3        2.07151   0.00003   0.00006   0.00004   0.00010   2.07161
    R4        2.07382  -0.00002  -0.00006   0.00001  -0.00005   2.07378
    R5        2.83908  -0.00006  -0.00011   0.00004  -0.00007   2.83901
    R6        2.06979   0.00001   0.00003   0.00000   0.00003   2.06982
    R7        2.07556   0.00002   0.00002   0.00005   0.00007   2.07564
    R8        2.61755   0.00010   0.00006   0.00021   0.00026   2.61780
    R9        2.65191  -0.00004   0.00001  -0.00017  -0.00016   2.65176
   R10        2.66442  -0.00004  -0.00007   0.00008   0.00000   2.66443
   R11        2.03780   0.00000   0.00001  -0.00002  -0.00001   2.03779
   R12        2.57645  -0.00004  -0.00011   0.00003  -0.00007   2.57637
   R13        1.91732   0.00001   0.00002  -0.00001   0.00001   1.91733
   R14        2.54988   0.00003   0.00004  -0.00005  -0.00001   2.54987
   R15        2.03766   0.00000   0.00000   0.00000   0.00000   2.03766
   R16        3.85573  -0.00002  -0.00066   0.00049  -0.00019   3.85554
   R17        2.93606  -0.00002   0.00009  -0.00046  -0.00037   2.93569
   R18        2.07146   0.00007   0.00059  -0.00026   0.00033   2.07179
   R19        2.06974  -0.00006  -0.00022  -0.00003  -0.00025   2.06948
   R20        2.07262   0.00007   0.00040  -0.00025   0.00015   2.07277
   R21        2.84129   0.00022   0.00050   0.00037   0.00084   2.84213
   R22        2.07046   0.00007   0.00048  -0.00013   0.00034   2.07081
   R23        2.07501   0.00002   0.00029  -0.00022   0.00007   2.07507
   R24        2.61636   0.00018   0.00051   0.00014   0.00062   2.61698
   R25        2.65117  -0.00003  -0.00001  -0.00027  -0.00028   2.65089
   R26        2.66327   0.00015   0.00013   0.00035   0.00045   2.66372
   R27        2.03545   0.00004   0.00021  -0.00012   0.00009   2.03553
   R28        2.57778   0.00014   0.00013   0.00007   0.00020   2.57798
   R29        1.91759   0.00001   0.00010  -0.00007   0.00003   1.91763
   R30        2.55067   0.00000   0.00023  -0.00026  -0.00004   2.55063
   R31        2.03773   0.00002   0.00008  -0.00006   0.00003   2.03776
   R32        3.85684  -0.00013  -0.00032  -0.00058  -0.00093   3.85591
   R33        2.91713   0.00000   0.00012  -0.00020  -0.00007   2.91706
   R34        2.07283   0.00006   0.00040  -0.00018   0.00023   2.07305
   R35        2.07296   0.00002   0.00020  -0.00016   0.00005   2.07300
   R36        2.06816  -0.00002  -0.00006  -0.00002  -0.00008   2.06808
   R37        2.84381   0.00007   0.00010   0.00017   0.00025   2.84406
   R38        2.07793  -0.00001   0.00023  -0.00023   0.00000   2.07793
   R39        2.07799   0.00004   0.00023  -0.00015   0.00008   2.07807
   R40        2.61670   0.00023   0.00028   0.00036   0.00060   2.61730
   R41        2.65452  -0.00007  -0.00005  -0.00019  -0.00023   2.65429
   R42        2.66698   0.00006   0.00007   0.00014   0.00019   2.66717
   R43        2.03673   0.00003   0.00005   0.00000   0.00005   2.03678
   R44        2.57892  -0.00005  -0.00002  -0.00015  -0.00014   2.57878
   R45        1.91797   0.00001   0.00003  -0.00002   0.00001   1.91798
   R46        2.54813   0.00006   0.00004  -0.00003   0.00001   2.54813
   R47        2.03785   0.00000   0.00000   0.00000   0.00000   2.03786
   R48        3.85233   0.00002   0.00067   0.00005   0.00070   3.85303
   R49        3.93429   0.00003   0.00009  -0.00042  -0.00034   3.93395
   R50        1.84763   0.00000   0.00005  -0.00009  -0.00003   1.84759
   R51        1.84668   0.00013   0.00033  -0.00007   0.00026   1.84694
    A1        1.91620  -0.00003  -0.00007  -0.00005  -0.00012   1.91608
    A2        1.94080   0.00000   0.00001   0.00003   0.00004   1.94084
    A3        1.95275   0.00002   0.00012   0.00008   0.00020   1.95295
    A4        1.88545   0.00001  -0.00007   0.00004  -0.00003   1.88542
    A5        1.87683   0.00001  -0.00005  -0.00007  -0.00011   1.87672
    A6        1.88943  -0.00001   0.00005  -0.00004   0.00001   1.88944
    A7        1.96032  -0.00005   0.00001   0.00033   0.00031   1.96063
    A8        1.91179   0.00001   0.00008  -0.00006   0.00003   1.91182
    A9        1.91444   0.00002  -0.00001  -0.00006  -0.00005   1.91438
   A10        1.89464   0.00000   0.00009  -0.00029  -0.00019   1.89446
   A11        1.92178   0.00003  -0.00013   0.00011  -0.00002   1.92177
   A12        1.85793  -0.00001  -0.00005  -0.00005  -0.00011   1.85782
   A13        2.30443   0.00000   0.00025  -0.00013   0.00010   2.30454
   A14        2.14983  -0.00003  -0.00022   0.00014  -0.00007   2.14975
   A15        1.82678   0.00002   0.00006  -0.00002   0.00005   1.82683
   A16        1.91440  -0.00002  -0.00006   0.00001  -0.00006   1.91434
   A17        2.23180   0.00002   0.00013   0.00000   0.00013   2.23193
   A18        2.13675   0.00001  -0.00004   0.00001  -0.00003   2.13671
   A19        1.91257  -0.00003  -0.00006   0.00000  -0.00007   1.91250
   A20        2.18207   0.00001   0.00002   0.00005   0.00007   2.18214
   A21        2.18850   0.00002   0.00005  -0.00004   0.00001   2.18851
   A22        1.91157   0.00005   0.00006   0.00013   0.00018   1.91175
   A23        2.17047  -0.00003   0.00003  -0.00011  -0.00007   2.17039
   A24        2.20114  -0.00002  -0.00009  -0.00002  -0.00011   2.20103
   A25        1.85940  -0.00002   0.00002  -0.00011  -0.00009   1.85931
   A26        2.20937   0.00002   0.00033  -0.00057  -0.00027   2.20910
   A27        2.20201   0.00000   0.00009   0.00057   0.00068   2.20269
   A28        1.93902   0.00004   0.00038   0.00008   0.00045   1.93947
   A29        1.91611   0.00009   0.00006   0.00039   0.00044   1.91655
   A30        1.94948  -0.00008  -0.00047  -0.00015  -0.00062   1.94886
   A31        1.88654  -0.00006  -0.00024  -0.00023  -0.00046   1.88608
   A32        1.88927   0.00003  -0.00004   0.00015   0.00010   1.88938
   A33        1.88137  -0.00003   0.00032  -0.00025   0.00007   1.88144
   A34        1.96647   0.00015   0.00042   0.00075   0.00111   1.96757
   A35        1.90783  -0.00006  -0.00001  -0.00040  -0.00040   1.90743
   A36        1.91472  -0.00006  -0.00038  -0.00013  -0.00048   1.91424
   A37        1.89704  -0.00006   0.00072  -0.00062   0.00011   1.89715
   A38        1.91854  -0.00002  -0.00065   0.00022  -0.00041   1.91813
   A39        1.85584   0.00004  -0.00011   0.00013   0.00001   1.85585
   A40        2.29619  -0.00005   0.00031   0.00008   0.00034   2.29653
   A41        2.15927   0.00008  -0.00016   0.00003  -0.00011   2.15916
   A42        1.82633  -0.00004  -0.00007  -0.00005  -0.00011   1.82621
   A43        1.91571   0.00001  -0.00002  -0.00004  -0.00006   1.91565
   A44        2.23081   0.00002   0.00018   0.00019   0.00037   2.23118
   A45        2.13648  -0.00003  -0.00016  -0.00014  -0.00031   2.13617
   A46        1.91300   0.00004   0.00011   0.00010   0.00020   1.91320
   A47        2.18221  -0.00001  -0.00019   0.00010  -0.00009   2.18212
   A48        2.18794  -0.00004   0.00008  -0.00020  -0.00012   2.18782
   A49        1.91062   0.00002   0.00001   0.00008   0.00008   1.91070
   A50        2.16683   0.00000   0.00007  -0.00008   0.00000   2.16683
   A51        2.20573  -0.00002  -0.00009  -0.00001  -0.00009   2.20564
   A52        1.85912  -0.00004  -0.00002  -0.00010  -0.00011   1.85901
   A53        2.16638   0.00003   0.00038  -0.00020   0.00013   2.16651
   A54        2.25442   0.00000  -0.00023   0.00027   0.00008   2.25450
   A55        1.94658  -0.00003  -0.00002  -0.00013  -0.00015   1.94644
   A56        1.94658  -0.00001   0.00009  -0.00013  -0.00004   1.94653
   A57        1.91630   0.00001  -0.00001   0.00008   0.00007   1.91637
   A58        1.89875   0.00002  -0.00005   0.00008   0.00003   1.89878
   A59        1.87544   0.00001   0.00002   0.00003   0.00005   1.87549
   A60        1.87753   0.00000  -0.00003   0.00008   0.00004   1.87757
   A61        1.96861   0.00002   0.00004   0.00035   0.00034   1.96895
   A62        1.91061  -0.00003  -0.00013  -0.00019  -0.00030   1.91031
   A63        1.90947   0.00000   0.00017  -0.00021  -0.00003   1.90944
   A64        1.90770   0.00001  -0.00008   0.00008   0.00001   1.90772
   A65        1.90786  -0.00001  -0.00002  -0.00009  -0.00010   1.90776
   A66        1.85620   0.00001   0.00002   0.00004   0.00006   1.85626
   A67        2.30076  -0.00001   0.00017   0.00015   0.00026   2.30103
   A68        2.15633   0.00000  -0.00018  -0.00018  -0.00030   2.15602
   A69        1.82610   0.00001   0.00002   0.00003   0.00004   1.82614
   A70        1.91449  -0.00006  -0.00005  -0.00018  -0.00022   1.91427
   A71        2.23526   0.00002  -0.00001   0.00001  -0.00001   2.23525
   A72        2.13335   0.00005   0.00005   0.00019   0.00023   2.13359
   A73        1.91304   0.00002  -0.00003   0.00007   0.00004   1.91307
   A74        2.18379   0.00000  -0.00001   0.00002   0.00001   2.18380
   A75        2.18636  -0.00002   0.00004  -0.00009  -0.00005   2.18631
   A76        1.91056   0.00006   0.00012   0.00007   0.00018   1.91074
   A77        2.16726  -0.00006  -0.00012  -0.00017  -0.00028   2.16698
   A78        2.20537   0.00000   0.00000   0.00010   0.00010   2.20547
   A79        1.86060  -0.00002  -0.00006   0.00001  -0.00004   1.86056
   A80        2.11426  -0.00001   0.00001   0.00061   0.00052   2.11477
   A81        2.30773   0.00004   0.00009  -0.00055  -0.00038   2.30735
   A82        1.95039   0.00000   0.00171  -0.00035   0.00132   1.95172
   A83        1.93567   0.00004  -0.00092   0.00006  -0.00083   1.93484
   A84        1.81490  -0.00008   0.00221  -0.00226  -0.00006   1.81484
   A85        1.95455  -0.00015  -0.00037   0.00011  -0.00031   1.95424
   A86        1.86701   0.00021  -0.00232   0.00308   0.00078   1.86779
   A87        1.93530  -0.00001  -0.00015  -0.00071  -0.00085   1.93445
   A88        2.14663   0.00018   0.00327  -0.00106   0.00219   2.14882
   A89        2.19061  -0.00025  -0.00326   0.00075  -0.00254   2.18807
   A90        1.93711   0.00006  -0.00009   0.00015   0.00004   1.93715
    D1        3.12762  -0.00001   0.00022  -0.00133  -0.00111   3.12651
    D2        1.02087   0.00000   0.00003  -0.00114  -0.00110   1.01976
    D3       -1.01238   0.00000   0.00005  -0.00101  -0.00096  -1.01334
    D4        1.04203  -0.00001   0.00034  -0.00136  -0.00102   1.04101
    D5       -1.06472   0.00001   0.00016  -0.00118  -0.00101  -1.06573
    D6       -3.09797   0.00000   0.00018  -0.00104  -0.00087  -3.09884
    D7       -1.07315  -0.00001   0.00019  -0.00139  -0.00121  -1.07436
    D8        3.10328   0.00001   0.00001  -0.00121  -0.00120   3.10209
    D9        1.07003   0.00000   0.00002  -0.00107  -0.00105   1.06898
   D10       -1.78734   0.00002  -0.00368  -0.00257  -0.00624  -1.79359
   D11        1.27254   0.00001  -0.00201  -0.00275  -0.00475   1.26779
   D12        0.32927   0.00001  -0.00351  -0.00263  -0.00614   0.32313
   D13       -2.89404   0.00000  -0.00183  -0.00281  -0.00464  -2.89868
   D14        2.35681   0.00002  -0.00359  -0.00280  -0.00638   2.35043
   D15       -0.86650   0.00000  -0.00191  -0.00298  -0.00489  -0.87138
   D16        3.06188  -0.00003   0.00198  -0.00062   0.00134   3.06322
   D17       -0.10309   0.00001   0.00321   0.00014   0.00335  -0.09974
   D18       -0.00903  -0.00001   0.00054  -0.00048   0.00005  -0.00898
   D19        3.10918   0.00002   0.00177   0.00028   0.00206   3.11124
   D20       -3.07465   0.00005  -0.00111   0.00084  -0.00026  -3.07490
   D21        0.07669   0.00001  -0.00159   0.00009  -0.00150   0.07520
   D22        0.00424   0.00004   0.00019   0.00070   0.00089   0.00513
   D23       -3.12760   0.00000  -0.00029  -0.00006  -0.00035  -3.12795
   D24        0.01063  -0.00002  -0.00108   0.00009  -0.00097   0.00966
   D25       -2.96984   0.00002  -0.00390   0.00077  -0.00311  -2.97295
   D26       -3.10910  -0.00005  -0.00223  -0.00062  -0.00285  -3.11195
   D27        0.19362  -0.00001  -0.00505   0.00006  -0.00499   0.18863
   D28        0.00231  -0.00005  -0.00088  -0.00068  -0.00155   0.00075
   D29       -3.13603  -0.00004   0.00031  -0.00075  -0.00044  -3.13647
   D30        3.13411  -0.00001  -0.00040   0.00008  -0.00031   3.13380
   D31       -0.00423   0.00000   0.00079   0.00001   0.00080  -0.00343
   D32       -0.00779   0.00004   0.00118   0.00036   0.00153  -0.00626
   D33        2.97355   0.00001   0.00403  -0.00046   0.00354   2.97710
   D34        3.13047   0.00003  -0.00004   0.00043   0.00040   3.13087
   D35       -0.17137  -0.00001   0.00281  -0.00038   0.00241  -0.16896
   D36        0.81256   0.00009   0.00084  -0.00179  -0.00094   0.81163
   D37        3.00687  -0.00008   0.00091  -0.00186  -0.00098   3.00589
   D38       -1.19525  -0.00012   0.00155  -0.00397  -0.00243  -1.19769
   D39       -2.13736   0.00014  -0.00253  -0.00089  -0.00338  -2.14074
   D40        0.05695  -0.00003  -0.00245  -0.00096  -0.00343   0.05352
   D41        2.13801  -0.00007  -0.00182  -0.00307  -0.00488   2.13313
   D42       -1.05173   0.00003  -0.00017   0.00240   0.00223  -1.04950
   D43        1.05936   0.00001   0.00100   0.00182   0.00282   1.06218
   D44        3.08798  -0.00001   0.00065   0.00168   0.00233   3.09031
   D45       -3.13749   0.00002  -0.00015   0.00238   0.00223  -3.13526
   D46       -1.02640   0.00000   0.00102   0.00180   0.00282  -1.02358
   D47        1.00222  -0.00002   0.00067   0.00166   0.00234   1.00456
   D48        1.05974   0.00004  -0.00029   0.00253   0.00225   1.06199
   D49       -3.11235   0.00002   0.00088   0.00196   0.00284  -3.10952
   D50       -1.08373   0.00000   0.00053   0.00181   0.00235  -1.08138
   D51        1.52769  -0.00002  -0.02455   0.00028  -0.02429   1.50339
   D52       -1.54794  -0.00002  -0.02613  -0.00108  -0.02721  -1.57515
   D53       -0.58956  -0.00001  -0.02530   0.00073  -0.02458  -0.61414
   D54        2.61800   0.00000  -0.02688  -0.00063  -0.02750   2.59050
   D55       -2.61416  -0.00001  -0.02522   0.00080  -0.02444  -2.63860
   D56        0.59340   0.00000  -0.02680  -0.00056  -0.02736   0.56604
   D57       -3.08311   0.00000  -0.00134  -0.00157  -0.00288  -3.08599
   D58        0.03830  -0.00002  -0.00248  -0.00081  -0.00329   0.03501
   D59        0.00178   0.00000   0.00001  -0.00040  -0.00037   0.00141
   D60        3.12319  -0.00003  -0.00113   0.00035  -0.00078   3.12240
   D61        3.08857   0.00004   0.00178   0.00178   0.00353   3.09210
   D62       -0.06189   0.00002   0.00141   0.00155   0.00295  -0.05894
   D63       -0.00202   0.00005   0.00055   0.00072   0.00126  -0.00076
   D64        3.13071   0.00002   0.00018   0.00050   0.00068   3.13138
   D65       -0.00091  -0.00005  -0.00056  -0.00006  -0.00064  -0.00155
   D66        3.06090  -0.00005   0.00101  -0.00040   0.00057   3.06146
   D67       -3.12362  -0.00003   0.00050  -0.00077  -0.00026  -3.12388
   D68       -0.06181  -0.00003   0.00206  -0.00111   0.00094  -0.06087
   D69        0.00154  -0.00008  -0.00093  -0.00080  -0.00173  -0.00019
   D70       -3.13785   0.00000  -0.00005   0.00022   0.00019  -3.13766
   D71       -3.13115  -0.00005  -0.00056  -0.00057  -0.00114  -3.13229
   D72        0.01265   0.00003   0.00032   0.00045   0.00077   0.01342
   D73       -0.00039   0.00008   0.00090   0.00052   0.00144   0.00105
   D74       -3.05678   0.00008  -0.00080   0.00091   0.00015  -3.05664
   D75        3.13894  -0.00001  -0.00001  -0.00053  -0.00053   3.13840
   D76        0.08254  -0.00001  -0.00170  -0.00013  -0.00182   0.08072
   D77       -0.22448  -0.00002   0.00456   0.00416   0.00873  -0.21576
   D78       -2.40837   0.00005   0.00473   0.00427   0.00905  -2.39932
   D79        1.75109   0.00001   0.00672   0.00304   0.00977   1.76086
   D80        2.81839  -0.00002   0.00651   0.00372   0.01021   2.82860
   D81        0.63451   0.00005   0.00668   0.00382   0.01053   0.64504
   D82       -1.48922   0.00001   0.00867   0.00259   0.01126  -1.47797
   D83       -1.06605   0.00000   0.00023  -0.00080  -0.00056  -1.06661
   D84        3.08907  -0.00001   0.00041  -0.00100  -0.00059   3.08847
   D85        1.06142   0.00000   0.00036  -0.00083  -0.00048   1.06094
   D86        1.06088   0.00000   0.00022  -0.00087  -0.00066   1.06022
   D87       -1.06719  -0.00001   0.00039  -0.00108  -0.00069  -1.06788
   D88       -3.09485   0.00000   0.00034  -0.00091  -0.00057  -3.09542
   D89        3.14031   0.00000   0.00022  -0.00081  -0.00058   3.13973
   D90        1.01224  -0.00001   0.00040  -0.00101  -0.00061   1.01163
   D91       -1.01541   0.00000   0.00035  -0.00084  -0.00049  -1.01591
   D92        0.06453   0.00000  -0.00457   0.00352  -0.00105   0.06347
   D93       -3.07656  -0.00002  -0.00448   0.00241  -0.00209  -3.07865
   D94        2.19423  -0.00002  -0.00477   0.00358  -0.00120   2.19303
   D95       -0.94686  -0.00004  -0.00468   0.00246  -0.00223  -0.94909
   D96       -2.06384   0.00000  -0.00480   0.00362  -0.00118  -2.06502
   D97        1.07825  -0.00003  -0.00472   0.00251  -0.00221   1.07604
   D98       -3.14084   0.00003   0.00025   0.00018   0.00043  -3.14041
   D99        0.01405  -0.00001   0.00103  -0.00087   0.00017   0.01422
   D100       0.00032   0.00005   0.00018   0.00115   0.00132   0.00164
   D101      -3.12797   0.00001   0.00096   0.00009   0.00106  -3.12692
   D102       3.14020   0.00000  -0.00006   0.00052   0.00046   3.14066
   D103      -0.00219   0.00000  -0.00002   0.00056   0.00054  -0.00165
   D104      -0.00101  -0.00001   0.00000  -0.00034  -0.00033  -0.00135
   D105       3.13979  -0.00002   0.00005  -0.00030  -0.00026   3.13953
   D106       0.00048  -0.00007  -0.00029  -0.00155  -0.00184  -0.00136
   D107       3.10923  -0.00002   0.00027   0.00059   0.00087   3.11010
   D108       3.12969  -0.00003  -0.00102  -0.00057  -0.00160   3.12810
   D109      -0.04474   0.00001  -0.00046   0.00157   0.00111  -0.04363
   D110       0.00136  -0.00003  -0.00019  -0.00062  -0.00082   0.00055
   D111      -3.14038   0.00000  -0.00009   0.00016   0.00006  -3.14032
   D112      -3.13943  -0.00003  -0.00023  -0.00066  -0.00089  -3.14033
   D113       0.00201   0.00000  -0.00014   0.00012  -0.00002   0.00199
   D114      -0.00112   0.00006   0.00029   0.00131   0.00160   0.00048
   D115      -3.10475   0.00001  -0.00036  -0.00119  -0.00155  -3.10630
   D116       3.14063   0.00003   0.00019   0.00051   0.00070   3.14133
   D117       0.03700  -0.00002  -0.00046  -0.00199  -0.00245   0.03455
   D118      -1.17606  -0.00003   0.00380  -0.00129   0.00253  -1.17353
   D119       1.01593  -0.00011   0.00507  -0.00162   0.00340   1.01933
   D120       3.09996   0.00005   0.00174   0.00188   0.00361   3.10357
   D121       1.92303   0.00003   0.00453   0.00150   0.00605   1.92908
   D122      -2.16817  -0.00005   0.00580   0.00117   0.00692  -2.16125
   D123      -0.08414   0.00011   0.00246   0.00466   0.00713  -0.07702
   D124      -0.49399   0.00002  -0.01026   0.00843  -0.00185  -0.49585
   D125       2.49213   0.00001  -0.01148   0.00695  -0.00455   2.48758
   D126      -2.56006  -0.00004  -0.01222   0.00854  -0.00369  -2.56374
   D127       0.42606  -0.00005  -0.01344   0.00706  -0.00638   0.41968
   D128       1.58732   0.00001  -0.01015   0.00684  -0.00330   1.58402
   D129      -1.70974   0.00000  -0.01137   0.00536  -0.00599  -1.71574
         Item               Value     Threshold  Converged?
 Maximum Force            0.000245     0.000450     YES
 RMS     Force            0.000052     0.000300     YES
 Maximum Displacement     0.065372     0.001800     NO 
 RMS     Displacement     0.011797     0.001200     NO 
 Predicted change in Energy=-3.812392D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384199   -2.648140    3.075850
      2          6           0       -3.256806   -3.144916    1.608914
      3          6           0       -2.003700   -2.649011    0.944966
      4          6           0       -1.778960   -1.637372    0.025682
      5          7           0       -0.725354   -3.137290    1.255652
      6          6           0        0.213046   -2.439234    0.555032
      7          7           0       -0.394584   -1.506373   -0.207365
      8          6           0       -2.046034    4.208519    2.700645
      9          6           0       -2.445514    4.143958    1.200772
     10          6           0       -1.446652    3.391665    0.365118
     11          6           0       -1.312665    2.041809    0.086299
     12          7           0       -0.350628    3.995093   -0.269259
     13          6           0        0.398443    3.041804   -0.894719
     14          7           0       -0.160787    1.829244   -0.697868
     15          6           0        5.226609    0.279522    2.435484
     16          6           0        5.700213   -0.024921    0.998182
     17          6           0        4.562669   -0.124996    0.017854
     18          6           0        3.198953    0.069267    0.162115
     19          7           0        4.731354   -0.466120   -1.334202
     20          6           0        3.518349   -0.474179   -1.959320
     21          7           0        2.554085   -0.151086   -1.073868
     22         30           0        0.527228   -0.011797   -1.246204
     23          1           0       -4.316559   -3.020026    3.513443
     24          1           0       -3.400153   -1.553046    3.123610
     25          1           0       -2.558388   -3.007605    3.702824
     26          1           0       -4.118876   -2.798653    1.028726
     27          1           0       -3.287254   -4.242635    1.586044
     28          1           0       -2.510657   -1.027572   -0.479899
     29          1           0       -0.533079   -3.898887    1.897860
     30          1           0        1.274343   -2.621542    0.610802
     31          1           0       -1.964979    3.203663    3.131532
     32          1           0       -2.806757    4.759215    3.263966
     33          1           0       -1.086966    4.721532    2.842470
     34          1           0       -3.421534    3.654675    1.106880
     35          1           0       -2.571056    5.161457    0.807433
     36          1           0       -1.948148    1.234186    0.409063
     37          1           0       -0.152808    4.990388   -0.268665
     38          1           0        1.298287    3.248195   -1.451933
     39          1           0        4.699764    1.240162    2.490639
     40          1           0        4.565564   -0.508461    2.816901
     41          1           0        6.089932    0.339613    3.105362
     42          1           0        6.269461   -0.965679    0.991738
     43          1           0        6.396033    0.760321    0.668787
     44          1           0        2.658728    0.356416    1.049469
     45          1           0        5.620425   -0.673990   -1.777454
     46          1           0        3.376383   -0.707040   -3.002650
     47          8           0       -0.071707   -0.324372   -3.215288
     48          1           0       -0.303459   -1.205632   -3.569656
     49          1           0       -0.279065    0.378581   -3.861884
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554000   0.000000
     3  C    2.538984   1.502339   0.000000
     4  C    3.591931   2.638815   1.385282   0.000000
     5  N    3.259117   2.555993   1.403250   2.207412   0.000000
     6  C    4.397538   3.694392   2.260535   2.211625   1.363359
     7  N    4.584858   3.765104   2.285332   1.409953   2.215789
     8  C    6.996087   7.531989   7.078836   6.434376   7.602178
     9  C    7.108420   7.345235   6.812127   5.937079   7.481881
    10  C    6.897927   6.895693   6.093955   5.051421   6.628769
    11  C    5.935005   5.744577   4.818572   3.709107   5.341852
    12  N    8.032736   7.934301   6.953496   5.818228   7.303195
    13  C    7.902483   7.609502   6.445161   5.242414   6.638389
    14  N    6.684182   6.296733   5.113708   3.893512   5.366698
    15  C    9.117417   9.185769   7.941998   7.652427   6.963654
    16  C    9.681142   9.504502   8.138732   7.712573   7.144302
    17  C    8.880895   8.532033   7.095589   6.519478   6.210414
    18  C    7.694936   7.355341   5.921950   5.264110   5.184402
    19  N    9.490626   8.924606   7.437781   6.753170   6.604405
    20  C    8.816133   8.109739   6.607405   5.775356   5.952917
    21  N    7.662809   7.065890   5.575726   4.710980   5.009870
    22  Zn   6.397633   5.682169   4.261657   3.094946   4.194872
    23  H    1.095026   2.183095   3.476211   4.529417   4.243597
    24  H    1.096251   2.202023   2.810287   3.497505   3.626795
    25  H    1.097395   2.211584   2.835850   4.000803   3.060307
    26  H    2.180166   1.095300   2.122116   2.798192   3.417918
    27  H    2.184339   1.098379   2.144325   3.390734   2.809675
    28  H    4.004080   3.066435   2.217275   1.078354   3.263488
    29  H    3.328800   2.840889   2.152422   3.189314   1.014608
    30  H    5.270595   4.669203   3.295145   3.260922   2.163473
    31  H    6.021701   6.655197   6.247909   5.754697   6.727799
    32  H    7.432209   8.088080   7.804132   7.242871   8.409540
    33  H    7.722940   8.252932   7.665887   6.989192   8.025574
    34  H    6.603310   6.820089   6.463198   5.645600   7.309056
    35  H    8.172926   8.373080   7.832255   6.889312   8.513326
    36  H    4.924068   4.725332   3.920395   2.901973   4.617547
    37  H    8.942861   8.907485   7.953560   6.830681   8.289180
    38  H    8.785969   8.425529   7.171143   5.959997   7.224996
    39  H    8.989539   9.127615   7.902607   7.505337   7.079491
    40  H    8.236747   8.342638   7.158304   7.022701   6.110814
    41  H    9.934117  10.086764   8.894159   8.678270   7.871366
    42  H   10.018350   9.791821   8.442807   8.133973   7.328914
    43  H   10.633179  10.455239   9.069473   8.543596   8.139407
    44  H    7.046314   6.896800   5.548130   4.971560   4.868317
    45  H   10.418017   9.817240   8.333040   7.676608   7.452281
    46  H    9.296316   8.438540   6.949836   6.050940   6.392457
    47  O    7.480034   6.432204   5.142398   3.891345   5.322506
    48  H    7.465557   6.269025   5.035472   3.910237   5.214682
    49  H    8.181384   7.156228   5.936875   4.628922   6.224926
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349331   0.000000
     8  C    7.341643   6.621466   0.000000
     9  C    7.129050   6.173768   1.553502   0.000000
    10  C    6.065480   5.042357   2.545819   1.503991   0.000000
    11  C    4.756811   3.676779   3.473798   2.635229   1.384848
    12  N    6.511356   5.501990   3.426409   2.563532   1.402793
    13  C    5.672559   4.667682   4.501481   3.700529   2.261408
    14  N    4.464238   3.379586   4.556862   3.765994   2.285726
    15  C    6.005294   6.463118   8.270348   8.678701   7.648808
    16  C    6.011180   6.387065   8.990258   9.152784   7.946793
    17  C    4.956155   5.151047   8.345757   8.290831   6.971329
    18  C    3.919516   3.941151   7.147547   7.038602   5.714997
    19  N    5.279914   5.350433   9.168709   8.898671   7.479168
    20  C    4.594392   4.409741   8.637435   8.178083   6.708129
    21  N    3.656419   3.358911   7.376598   6.972616   5.534226
    22  Zn   3.039015   2.040265   6.325374   5.665262   4.251601
    23  H    5.441217   5.614040   7.620223   7.757057   7.697928
    24  H    4.520856   4.486761   5.933647   6.088062   5.989625
    25  H    4.232315   4.714374   7.303377   7.577457   7.302526
    26  H    4.372542   4.131375   7.496162   7.143500   6.775041
    27  H    4.070300   4.367034   8.614231   8.437530   7.947390
    28  H    3.237658   2.186616   6.143972   5.438164   4.623399
    29  H    2.119074   3.189871   8.286346   8.296426   7.505735
    30  H    1.078284   2.167560   7.876679   7.743215   6.604758
    31  H    6.574530   5.983212   1.096344   2.200660   2.820826
    32  H    8.262882   7.558196   1.095124   2.183073   3.481867
    33  H    7.628826   6.969053   1.096863   2.207808   2.834642
    34  H    7.116912   6.125854   2.176885   1.095823   2.125921
    35  H    8.098484   7.087088   2.183572   1.098080   2.142917
    36  H    4.264515   3.210017   3.756007   3.056297   2.215433
    37  H    7.484091   6.501548   3.607273   2.851699   2.152122
    38  H    6.128010   5.198143   5.417620   4.674963   3.294989
    39  H    6.116794   6.385536   7.372993   7.819896   6.850200
    40  H    5.271465   5.894496   8.122601   8.568085   7.574230
    41  H    6.983120   7.512042   9.018102   9.536998   8.580447
    42  H    6.248379   6.792621   9.941838  10.104597   8.883552
    43  H    6.962717   7.212353   9.342752   9.481823   8.277917
    44  H    3.747197   3.791086   6.300783   6.357803   5.151235
    45  H    6.147871   6.272031  10.132466   9.856056   8.429932
    46  H    5.065994   4.761591   9.278626   8.665762   7.169582
    47  O    4.332325   3.247918   7.709950   6.715841   5.340291
    48  H    4.336082   3.376944   8.465594   7.480876   6.158285
    49  H    5.262262   4.113624   7.801115   6.670986   5.320665
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.206186   0.000000
    13  C    2.211396   1.364209   0.000000
    14  N    1.409582   2.215997   1.349736   0.000000
    15  C    7.168433   7.226803   6.483181   6.422116   0.000000
    16  C    7.367724   7.374252   6.410666   6.376977   1.543639
    17  C    6.262529   6.418571   5.310573   5.161623   2.539564
    18  C    4.924568   5.310153   4.218499   3.889081   3.053490
    19  N    6.696095   6.845661   5.592208   5.441201   3.874506
    20  C    5.818372   6.148145   4.819681   4.520295   4.774989
    21  N    4.594184   5.125968   3.856609   3.381363   4.432083
    22  Zn   3.062363   4.216660   3.076460   2.040459   5.976946
    23  H    6.811084   8.902210   8.854880   7.649902  10.154855
    24  H    5.148383   7.182827   7.189502   6.044590   8.846064
    25  H    6.334640   8.348019   8.153256   6.964890   8.545030
    26  H    5.673893   7.876512   7.629989   6.329694   9.939428
    27  H    6.755922   8.940139   8.532385   7.201303   9.677672
    28  H    3.343182   5.471495   5.019438   3.705509   8.370976
    29  H    6.259503   8.188077   7.539192   6.299833   7.135976
    30  H    5.358596   6.869854   5.925139   4.856101   5.231257
    31  H    3.323984   3.846800   4.671473   4.450667   7.794487
    32  H    4.440065   4.370370   5.524261   5.593032   9.235205
    33  H    3.850758   3.279141   4.358268   4.664453   7.730350
    34  H    2.844337   3.382322   4.355942   4.149913   9.378018
    35  H    3.440318   2.729464   4.025938   4.379380   9.342774
    36  H    1.077159   3.261104   3.236328   2.184960   7.516310
    37  H    3.188320   1.014764   2.119623   3.190158   7.644790
    38  H    3.261686   2.162289   1.078335   2.170469   6.273495
    39  H    6.524782   6.380685   5.762631   5.842820   1.097013
    40  H    6.965173   7.346790   6.614030   6.336944   1.096986
    41  H    8.173778   8.138269   7.462944   7.466930   1.094383
    42  H    8.206914   8.368091   7.354420   7.212105   2.173124
    43  H    7.836168   7.540631   6.604605   6.782495   2.172542
    44  H    4.420431   4.902575   4.012489   3.629336   2.919069
    45  H    7.675733   7.728420   6.469579   6.391722   4.337410
    46  H    6.251795   6.593337   5.231188   4.925072   5.828375
    47  O    4.247265   5.235901   4.115485   3.314122   7.769689
    48  H    4.993033   6.159739   5.068399   4.180670   8.297533
    49  H    4.407131   5.098160   4.044236   3.482731   8.365352
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505013   0.000000
    18  C    2.638973   1.385016   0.000000
    19  N    2.563857   1.404592   2.207681   0.000000
    20  C    3.702591   2.263128   2.213105   1.364631   0.000000
    21  N    3.769274   2.286252   1.411405   2.215293   1.348414
    22  Zn   5.638902   4.230300   3.021266   4.229519   3.109524
    23  H   10.753274   9.972012   8.789656  10.577657   9.890311
    24  H    9.469386   8.665539   7.412864   9.336751   8.652503
    25  H    9.187817   8.520439   7.426354   9.217978   8.683597
    26  H   10.203383   9.139996   7.907377   9.452551   8.524014
    27  H    9.945313   9.001970   7.917762   9.332094   8.549099
    28  H    8.402881   7.148030   5.849349   7.313808   6.232483
    29  H    7.393981   6.613873   5.717265   7.067134   6.559004
    30  H    5.145953   4.171021   3.338547   4.514401   4.031409
    31  H    8.586623   7.961478   6.731127   8.845958   8.337277
    32  H   10.019495   9.418131   8.227129  10.260136   9.730267
    33  H    8.485046   7.961511   6.870005   8.843595   8.441654
    34  H    9.836539   8.900527   7.588055   9.455655   8.637766
    35  H    9.764671   8.914037   7.722684   9.464746   8.746209
    36  H    7.773663   6.662669   5.283055   7.109554   6.197608
    37  H    7.811279   6.963115   5.969699   7.400263   6.796853
    38  H    6.007770   4.918829   4.040206   5.059244   4.363736
    39  H    2.197444   2.827917   3.007566   4.188294   4.912926
    40  H    2.197493   2.825193   3.041263   4.154628   4.889797
    41  H    2.173700   3.475788   4.134434   4.712183   5.738144
    42  H    1.099595   2.137367   3.344758   2.832901   4.064348
    43  H    1.099669   2.137458   3.309923   2.878763   4.088031
    44  H    3.065726   2.218327   1.077820   3.264082   3.237537
    45  H    2.851634   2.154850   3.190280   1.014953   2.119368
    46  H    4.676765   3.296892   3.263414   2.162801   1.078387
    47  O    7.152486   5.654237   4.717947   5.160230   3.806364
    48  H    7.635660   6.141434   5.274313   5.558191   4.211227
    49  H    7.715881   6.224817   5.327744   5.675121   4.332125
                   21         22         23         24         25
    21  N    0.000000
    22  Zn   2.038934   0.000000
    23  H    8.745283   7.427378   0.000000
    24  H    7.418710   6.074129   1.773077   0.000000
    25  H    7.557371   6.556582   1.768385   1.777582   0.000000
    26  H    7.480569   5.876066   2.502380   2.540992   3.103158
    27  H    7.611645   6.361752   2.503819   3.100121   2.556815
    28  H    5.174228   3.293595   4.814346   3.748680   4.627956
    29  H    5.692781   5.110661   4.206806   3.901992   2.855548
    30  H    3.252538   3.288985   6.312075   5.413575   4.939581
    31  H    7.025786   5.976191   6.664090   4.968508   6.265649
    32  H    8.465606   7.363399   7.928325   6.341645   7.783173
    33  H    7.234456   6.459666   8.414998   6.693295   7.914850
    34  H    7.412658   5.879859   7.151521   5.584623   7.202077
    35  H    7.617708   6.370192   8.792379   7.150988   8.667008
    36  H    4.938437   3.227982   5.774501   4.152800   5.405002
    37  H    5.866036   5.141973   9.788150   8.054148   9.248104
    38  H    3.643497   3.356249   9.770980   8.127906   8.976664
    39  H    4.386937   5.739465  10.024440   8.591351   8.496686
    40  H    4.394524   5.750100   9.256631   8.039768   7.601399
    41  H    5.496268   7.071301  10.942977   9.676993   9.292699
    42  H    4.328315   6.236306  11.074437   9.919239   9.457820
    43  H    4.316025   6.221434  11.710795  10.360651  10.177637
    44  H    2.185651   3.154202   8.131799   6.682675   6.750942
    45  H    3.189186   5.163466  11.499614  10.303592  10.117914
    46  H    2.169208   3.418501  10.343632   9.174325   9.245404
    47  O    3.392712   2.081758   8.400068   7.264284   7.825828
    48  H    3.937841   2.741115   8.340701   7.383091   7.824371
    49  H    4.010028   2.764830   9.069032   7.891103   8.595718
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.757067   0.000000
    28  H    2.828258   3.899725   0.000000
    29  H    3.850175   2.793004   4.220071   0.000000
    30  H    5.412286   4.938340   4.249304   2.560254   0.000000
    31  H    6.714825   7.719087   5.589593   7.349728   7.126029
    32  H    7.989952   9.169494   6.898631   9.055307   8.841393
    33  H    8.308750   9.315373   6.790967   8.689689   8.029748
    34  H    6.491366   7.912973   5.027027   8.125584   7.854186
    35  H    8.112217   9.463410   6.321784   9.350519   8.683365
    36  H    4.621670   5.759693   2.494438   5.528777   5.029093
    37  H    8.836406   9.925392   6.466832   9.157382   7.794337
    38  H    8.489034   9.293494   5.808192   8.102827   6.221677
    39  H    9.809058   9.729944   8.121384   7.358251   5.493638
    40  H    9.157622   8.782130   7.823763   6.191589   4.490447
    41  H   10.880298  10.546892   9.417718   7.955326   6.179091
    42  H   10.548872  10.120397   8.902809   7.463198   5.276192
    43  H   11.106717  10.937869   9.156701   8.439872   6.137758
    44  H    7.476016   7.536172   5.565693   5.386557   3.313183
    45  H   10.355811  10.168337   8.241551   7.859612   5.327772
    46  H    8.763889   8.829530   6.412820   7.034684   4.597927
    47  O    6.365005   6.981784   3.731665   6.255742   4.661309
    48  H    6.183869   6.686379   3.801320   6.099187   4.687269
    49  H    6.982623   7.751436   4.288950   7.178851   5.605241
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.773661   0.000000
    33  H    1.777186   1.771090   0.000000
    34  H    2.534597   2.500196   3.098494   0.000000
    35  H    3.098665   2.500381   2.556840   1.755953   0.000000
    36  H    3.360203   4.616656   4.338742   2.918318   3.996270
    37  H    4.247080   4.424518   3.259462   3.789567   2.652390
    38  H    5.626637   6.432283   5.128552   5.384186   4.872076
    39  H    6.977454   8.326441   6.762393   8.584878   8.430573
    40  H    7.518434   9.071901   7.700946   9.167857   9.333664
    41  H    8.548979   9.935246   8.412977  10.268960  10.175626
    42  H    9.474604  10.968827   9.480854  10.736680  10.757811
    43  H    9.052158  10.364239   8.741360  10.244698   9.989891
    44  H    5.815537   7.359359   6.024892   6.917471   7.106170
    45  H    9.832227  11.222880   9.769568  10.431383  10.384337
    46  H    9.025073  10.362511   9.140914   9.062255   9.183029
    47  O    7.504241   8.677793   7.949109   6.762787   7.247300
    48  H    8.191976   9.409798   8.767013   7.430677   8.052374
    49  H    7.728601   8.738245   8.028841   6.730269   7.066233
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.218011   0.000000
    38  H    4.249574   2.557545   0.000000
    39  H    6.966184   6.724984   5.580870   0.000000
    40  H    7.159814   7.875347   6.558239   1.783856   0.000000
    41  H    8.525316   8.484431   7.224171   1.766760   1.768089
    42  H    8.526899   8.849231   6.959945   3.094574   2.538412
    43  H    8.361661   7.852363   6.055905   2.535098   3.094321
    44  H    4.733277   5.578164   4.058350   2.650246   2.740045
    45  H    8.105880   8.227506   5.845544   4.767412   4.716803
    46  H    6.615042   7.238132   4.729386   5.976551   5.943127
    47  O    4.368759   6.077486   4.213021   7.600809   7.610878
    48  H    4.948527   7.022101   5.185260   8.230512   8.061113
    49  H    4.664642   5.847729   4.065783   8.116995   8.298400
                   41         42         43         44         45
    41  H    0.000000
    42  H    2.490668   0.000000
    43  H    2.491504   1.760509   0.000000
    44  H    4.000017   3.845602   3.778294   0.000000
    45  H    5.008965   2.859153   2.939883   4.221952   0.000000
    46  H    6.765105   4.938819   4.975027   4.250369   2.556936
    47  O    8.851965   7.636802   7.621959   5.109492   5.881324
    48  H    9.371185   8.004198   8.167777   5.705337   6.211847
    49  H    9.439712   8.261227   8.076487   5.722981   6.344820
                   46         47         48         49
    46  H    0.000000
    47  O    3.475769   0.000000
    48  H    3.756505   0.977704   0.000000
    49  H    3.908856   0.977357   1.611124   0.000000
 Stoichiometry    C15H26N6OZn(2+)
 Framework group  C1[X(C15H26N6OZn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.373670   -3.027440    1.896018
      2          6           0       -3.907594   -3.433522    0.470259
      3          6           0       -2.548367   -2.887366    0.136730
      4          6           0       -2.144615   -1.820082   -0.648696
      5          7           0       -1.362520   -3.382230    0.700633
      6          6           0       -0.306035   -2.634861    0.271653
      7          7           0       -0.746622   -1.663032   -0.554256
      8          6           0       -3.138372    3.850900    2.224214
      9          6           0       -3.187645    3.873569    0.671659
     10          6           0       -2.009515    3.181989    0.042601
     11          6           0       -1.786058    1.852683   -0.274915
     12          7           0       -0.812347    3.832294   -0.291644
     13          6           0        0.079552    2.925188   -0.784332
     14          7           0       -0.482528    1.698063   -0.788555
     15          6           0        4.092240    0.009421    3.390388
     16          6           0        4.884545   -0.203423    2.082805
     17          6           0        4.000005   -0.254107    0.866219
     18          6           0        2.634922   -0.080956    0.708623
     19          7           0        4.476917   -0.511405   -0.429633
     20          6           0        3.436696   -0.492376   -1.312694
     21          7           0        2.290585   -0.231899   -0.651785
     22         30           0        0.352273   -0.100338   -1.270565
     23          1           0       -5.372196   -3.433301    2.089161
     24          1           0       -4.424367   -1.937417    2.001116
     25          1           0       -3.702798   -3.416836    2.672277
     26          1           0       -4.624041   -3.060451   -0.269472
     27          1           0       -3.907646   -4.528079    0.378704
     28          1           0       -2.756783   -1.187325   -1.271365
     29          1           0       -1.303174   -4.179516    1.325328
     30          1           0        0.719109   -2.810835    0.555922
     31          1           0       -3.134260    2.822597    2.604406
     32          1           0       -4.018637    4.359816    2.630950
     33          1           0       -2.247691    4.362846    2.608540
     34          1           0       -4.106179    3.382262    0.331449
     35          1           0       -3.243839    4.911830    0.318619
     36          1           0       -2.459829    1.021457   -0.150953
     37          1           0       -0.641973    4.827441   -0.189658
     38          1           0        1.077081    3.172804   -1.110564
     39          1           0        3.545277    0.960287    3.379301
     40          1           0        3.379902   -0.805972    3.566706
     41          1           0        4.780624    0.036537    4.240720
     42          1           0        5.461375   -1.137013    2.151992
     43          1           0        5.619077    0.606397    1.964791
     44          1           0        1.902182    0.147270    1.465392
     45          1           0        5.447467   -0.684259   -0.671052
     46          1           0        3.538985   -0.663008   -2.372571
     47          8           0        0.220113   -0.298626   -3.338640
     48          1           0        0.093962   -1.158872   -3.785818
     49          1           0        0.148372    0.440258   -3.974352
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1980100      0.1526886      0.1181019
 Standard basis: LANL2DZ (5D, 7F)
 There are   270 symmetry adapted cartesian basis functions of A   symmetry.
 There are   268 symmetry adapted basis functions of A   symmetry.
   268 basis functions,   693 primitive gaussians,   270 cartesian basis functions
    88 alpha electrons       88 beta electrons
       nuclear repulsion energy      2015.7780293659 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12816 LenP2D=   49859.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   268 RedAO= T EigKep=  1.61D-03  NBF=   268
 NBsUse=   268 1.00D-06 EigRej= -1.00D+00 NBFU=   268
 Initial guess from the checkpoint file:  "crystal_high_re_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999   -0.001372   -0.000001    0.000823 Ang=  -0.18 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1056.09089923     A.U. after    9 cycles
            NFock=  9  Conv=0.56D-08     -V/T= 1.9603
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12816 LenP2D=   49859.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000025131    0.000005377    0.000035547
      3        6          -0.000054632   -0.000012840   -0.000072690
      4        6           0.000003835    0.000006340    0.000048401
      5        7           0.000035867    0.000035030    0.000026863
      6        6           0.000024313   -0.000079618   -0.000053474
      7        7          -0.000045150    0.000032837    0.000013616
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000076613    0.000005633    0.000011457
     10        6           0.000092836    0.000022887   -0.000062454
     11        6          -0.000004428    0.000056621    0.000072343
     12        7          -0.000039250   -0.000044085   -0.000031748
     13        6           0.000053962    0.000016978   -0.000043696
     14        7           0.000000773   -0.000037943    0.000090984
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000003235   -0.000002437   -0.000007847
     17        6           0.000005262    0.000007682   -0.000022329
     18        6           0.000023457   -0.000021748    0.000005385
     19        7          -0.000019176    0.000051221    0.000010149
     20        6           0.000020679   -0.000041398   -0.000017033
     21        7          -0.000027842    0.000028948    0.000062787
     22       30          -0.000098307    0.000218349   -0.000048662
     23        1           0.000000774   -0.000000222   -0.000007936
     24        1           0.000006579   -0.000005827    0.000004246
     25        1           0.000007734    0.000008550    0.000003707
     26        1           0.000002512   -0.000001234   -0.000009393
     27        1          -0.000001672   -0.000005859   -0.000000634
     28        1          -0.000007988   -0.000016724   -0.000011335
     29        1           0.000000307   -0.000000897   -0.000000975
     30        1           0.000004469    0.000009713    0.000014609
     31        1          -0.000010390    0.000027554   -0.000016973
     32        1          -0.000018689    0.000018648    0.000023761
     33        1          -0.000016040    0.000009823   -0.000006185
     34        1           0.000013037   -0.000009096    0.000001470
     35        1           0.000012319   -0.000027433    0.000010555
     36        1          -0.000012722   -0.000021727   -0.000022873
     37        1           0.000010812    0.000000427   -0.000000679
     38        1           0.000022235    0.000008168    0.000020184
     39        1           0.000005546   -0.000013255   -0.000005088
     40        1          -0.000001515   -0.000009640    0.000005890
     41        1           0.000006094   -0.000008946    0.000000284
     42        1          -0.000010285   -0.000005941    0.000010356
     43        1           0.000009362   -0.000002264   -0.000015685
     44        1          -0.000001890   -0.000016489    0.000010559
     45        1           0.000002346   -0.000000308   -0.000002745
     46        1           0.000002521   -0.000010969   -0.000001800
     47        8           0.000027131   -0.000241267   -0.000091809
     48        1           0.000006115    0.000006451   -0.000026852
     49        1           0.000003034    0.000067650    0.000065038
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000241267 RMS     0.000039948

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000130058 RMS     0.000024291
 Search for a local minimum.
 Step number  46 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   34   36   37   39   40
                                                     41   43   44   45   46
 DE= -3.92D-06 DEPred=-3.81D-06 R= 1.03D+00
 TightC=F SS=  1.41D+00  RLast= 7.38D-02 DXNew= 1.5815D+00 2.2134D-01
 Trust test= 1.03D+00 RLast= 7.38D-02 DXMaxT set to 9.40D-01
 ITU=  1  0  1  1 -1  0  0  0  0  0  0 -1  1  1  0  1  0  0  0  0
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  0
     Eigenvalues ---    0.00023   0.00053   0.00159   0.00178   0.00214
     Eigenvalues ---    0.00229   0.00235   0.00246   0.00569   0.00853
     Eigenvalues ---    0.01267   0.01379   0.01422   0.01482   0.01647
     Eigenvalues ---    0.01831   0.01850   0.01862   0.01906   0.01994
     Eigenvalues ---    0.02018   0.02043   0.02217   0.02251   0.02361
     Eigenvalues ---    0.03091   0.03320   0.03990   0.04041   0.04100
     Eigenvalues ---    0.04141   0.04303   0.04669   0.04794   0.04987
     Eigenvalues ---    0.05287   0.05310   0.05312   0.05333   0.05386
     Eigenvalues ---    0.05430   0.05533   0.05552   0.05578   0.05886
     Eigenvalues ---    0.06912   0.08132   0.09225   0.09381   0.09404
     Eigenvalues ---    0.09674   0.10746   0.11235   0.11509   0.12113
     Eigenvalues ---    0.12752   0.12892   0.12952   0.15174   0.15763
     Eigenvalues ---    0.15897   0.15955   0.15980   0.15993   0.15996
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16003   0.16006
     Eigenvalues ---    0.16010   0.16022   0.16029   0.16067   0.16084
     Eigenvalues ---    0.16144   0.16303   0.16506   0.19398   0.20944
     Eigenvalues ---    0.21925   0.22508   0.22769   0.22981   0.23060
     Eigenvalues ---    0.23515   0.23879   0.24412   0.24704   0.25143
     Eigenvalues ---    0.25902   0.27133   0.27420   0.28109   0.31663
     Eigenvalues ---    0.31888   0.32179   0.33600   0.33715   0.33755
     Eigenvalues ---    0.33773   0.33839   0.33900   0.33964   0.34016
     Eigenvalues ---    0.34068   0.34094   0.34155   0.34234   0.34249
     Eigenvalues ---    0.34393   0.35384   0.35743   0.36088   0.36198
     Eigenvalues ---    0.36316   0.36348   0.36383   0.38264   0.39159
     Eigenvalues ---    0.39929   0.42573   0.42899   0.43227   0.44856
     Eigenvalues ---    0.45322   0.45439   0.45560   0.45598   0.46138
     Eigenvalues ---    0.47935   0.49364   0.49863   0.52308   0.53105
     Eigenvalues ---    0.54453   0.55054   0.571231000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    46   45   44   43   42
 RFO step:  Lambda=-5.37716105D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.01696   -0.04973   -0.01004    0.04587   -0.00306
 Iteration  1 RMS(Cart)=  0.00658923 RMS(Int)=  0.00001713
 Iteration  2 RMS(Cart)=  0.00002534 RMS(Int)=  0.00000290
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000290
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39521   0.00001   0.00000   0.00000   0.00000  -6.39521
    Y1       -5.00426  -0.00001   0.00000   0.00000   0.00000  -5.00426
    Z1        5.81251   0.00001   0.00000   0.00000   0.00000   5.81251
    X8       -3.86644  -0.00004   0.00000   0.00000   0.00000  -3.86644
    Y8        7.95295   0.00005   0.00000   0.00000   0.00000   7.95295
    Z8        5.10348  -0.00003   0.00000   0.00000   0.00000   5.10348
   X15        9.87686   0.00002   0.00000   0.00000   0.00000   9.87686
   Y15        0.52822  -0.00003   0.00000   0.00000   0.00000   0.52822
   Z15        4.60240  -0.00001   0.00000   0.00000   0.00000   4.60240
    R1        2.93664   0.00000  -0.00003   0.00001  -0.00002   2.93661
    R2        2.06930   0.00000   0.00000  -0.00002  -0.00001   2.06929
    R3        2.07161  -0.00001   0.00000   0.00000   0.00000   2.07161
    R4        2.07378   0.00001   0.00000   0.00001   0.00001   2.07379
    R5        2.83901  -0.00002  -0.00001  -0.00010  -0.00011   2.83890
    R6        2.06982   0.00000   0.00000   0.00004   0.00004   2.06986
    R7        2.07564   0.00001   0.00001   0.00000   0.00001   2.07564
    R8        2.61780  -0.00002   0.00001  -0.00004  -0.00003   2.61777
    R9        2.65176   0.00002   0.00000   0.00010   0.00009   2.65185
   R10        2.66443   0.00001  -0.00001  -0.00005  -0.00005   2.66437
   R11        2.03779   0.00000   0.00000   0.00000   0.00000   2.03779
   R12        2.57637  -0.00003  -0.00002  -0.00003  -0.00005   2.57632
   R13        1.91733   0.00000   0.00000   0.00002   0.00002   1.91735
   R14        2.54987   0.00002   0.00001   0.00003   0.00004   2.54990
   R15        2.03766   0.00000   0.00000   0.00001   0.00001   2.03767
   R16        3.85554   0.00000  -0.00011   0.00014   0.00002   3.85556
   R17        2.93569   0.00003  -0.00004   0.00035   0.00030   2.93600
   R18        2.07179  -0.00003   0.00000   0.00000   0.00000   2.07179
   R19        2.06948   0.00003  -0.00001   0.00014   0.00012   2.06961
   R20        2.07277  -0.00001  -0.00003   0.00016   0.00013   2.07290
   R21        2.84213   0.00006   0.00013   0.00014   0.00028   2.84241
   R22        2.07081  -0.00001   0.00002   0.00006   0.00008   2.07088
   R23        2.07507  -0.00003  -0.00003   0.00004   0.00001   2.07508
   R24        2.61698  -0.00004   0.00007  -0.00013  -0.00007   2.61692
   R25        2.65089   0.00000  -0.00005   0.00003  -0.00002   2.65088
   R26        2.66372  -0.00001   0.00000   0.00009   0.00010   2.66382
   R27        2.03553   0.00002   0.00001   0.00011   0.00012   2.03566
   R28        2.57798   0.00001   0.00001   0.00013   0.00014   2.57812
   R29        1.91763   0.00000   0.00000   0.00004   0.00004   1.91767
   R30        2.55063   0.00003   0.00001   0.00012   0.00013   2.55076
   R31        2.03776   0.00001   0.00000   0.00009   0.00008   2.03784
   R32        3.85591  -0.00002  -0.00007  -0.00017  -0.00024   3.85567
   R33        2.91706   0.00001  -0.00003   0.00017   0.00015   2.91720
   R34        2.07305  -0.00001   0.00000   0.00003   0.00003   2.07309
   R35        2.07300   0.00001  -0.00001   0.00015   0.00013   2.07314
   R36        2.06808   0.00000   0.00000   0.00003   0.00002   2.06811
   R37        2.84406  -0.00001   0.00002   0.00006   0.00008   2.84414
   R38        2.07793   0.00000  -0.00001   0.00008   0.00007   2.07801
   R39        2.07807   0.00001  -0.00001   0.00014   0.00013   2.07820
   R40        2.61730   0.00000   0.00004   0.00014   0.00018   2.61748
   R41        2.65429  -0.00002  -0.00002  -0.00007  -0.00009   2.65420
   R42        2.66717   0.00001   0.00003   0.00002   0.00005   2.66722
   R43        2.03678   0.00001   0.00000   0.00004   0.00004   2.03683
   R44        2.57878  -0.00002  -0.00002  -0.00004  -0.00006   2.57872
   R45        1.91798   0.00000   0.00000   0.00003   0.00003   1.91801
   R46        2.54813   0.00003   0.00000   0.00009   0.00009   2.54822
   R47        2.03786   0.00000   0.00000   0.00001   0.00001   2.03787
   R48        3.85303   0.00001   0.00012   0.00025   0.00037   3.85340
   R49        3.93395   0.00007   0.00000   0.00045   0.00045   3.93440
   R50        1.84759   0.00000  -0.00001  -0.00002  -0.00003   1.84756
   R51        1.84694   0.00000   0.00001   0.00015   0.00016   1.84710
    A1        1.91608  -0.00001   0.00000  -0.00011  -0.00011   1.91597
    A2        1.94084   0.00000   0.00001  -0.00006  -0.00005   1.94080
    A3        1.95295   0.00001   0.00002   0.00000   0.00002   1.95297
    A4        1.88542   0.00000   0.00000   0.00007   0.00006   1.88548
    A5        1.87672   0.00001  -0.00002   0.00022   0.00020   1.87692
    A6        1.88944  -0.00001  -0.00001  -0.00012  -0.00012   1.88932
    A7        1.96063  -0.00002   0.00006  -0.00021  -0.00016   1.96047
    A8        1.91182   0.00001   0.00001  -0.00010  -0.00008   1.91173
    A9        1.91438   0.00001  -0.00001   0.00022   0.00021   1.91459
   A10        1.89446   0.00000  -0.00004  -0.00001  -0.00005   1.89441
   A11        1.92177   0.00001  -0.00002   0.00012   0.00010   1.92187
   A12        1.85782   0.00000  -0.00001  -0.00001  -0.00002   1.85780
   A13        2.30454   0.00002   0.00003  -0.00011  -0.00008   2.30446
   A14        2.14975  -0.00002  -0.00002   0.00000  -0.00003   2.14973
   A15        1.82683   0.00001   0.00001   0.00002   0.00003   1.82686
   A16        1.91434  -0.00001  -0.00001  -0.00004  -0.00005   1.91429
   A17        2.23193   0.00000   0.00001  -0.00009  -0.00008   2.23185
   A18        2.13671   0.00001   0.00000   0.00012   0.00012   2.13683
   A19        1.91250   0.00000   0.00000  -0.00002  -0.00002   1.91249
   A20        2.18214   0.00000   0.00000  -0.00003  -0.00003   2.18212
   A21        2.18851   0.00000   0.00000   0.00005   0.00004   2.18855
   A22        1.91175  -0.00001   0.00000  -0.00004  -0.00004   1.91171
   A23        2.17039   0.00000   0.00000   0.00000   0.00000   2.17040
   A24        2.20103   0.00001   0.00000   0.00005   0.00004   2.20108
   A25        1.85931   0.00001   0.00001   0.00007   0.00008   1.85939
   A26        2.20910   0.00007   0.00025  -0.00046  -0.00020   2.20890
   A27        2.20269  -0.00008  -0.00014   0.00023   0.00009   2.20278
   A28        1.93947  -0.00001   0.00005   0.00007   0.00012   1.93958
   A29        1.91655   0.00001   0.00004   0.00009   0.00013   1.91668
   A30        1.94886  -0.00001  -0.00012  -0.00013  -0.00025   1.94861
   A31        1.88608   0.00000  -0.00006   0.00007   0.00001   1.88610
   A32        1.88938   0.00001   0.00003   0.00022   0.00025   1.88962
   A33        1.88144  -0.00001   0.00007  -0.00033  -0.00026   1.88118
   A34        1.96757   0.00003   0.00010   0.00003   0.00013   1.96771
   A35        1.90743  -0.00001  -0.00003  -0.00007  -0.00010   1.90734
   A36        1.91424  -0.00001  -0.00011   0.00007  -0.00004   1.91420
   A37        1.89715  -0.00002   0.00018  -0.00060  -0.00043   1.89672
   A38        1.91813  -0.00001  -0.00013   0.00037   0.00024   1.91837
   A39        1.85585   0.00001  -0.00001   0.00020   0.00019   1.85604
   A40        2.29653  -0.00009   0.00008  -0.00087  -0.00079   2.29573
   A41        2.15916   0.00009  -0.00004   0.00080   0.00077   2.15993
   A42        1.82621   0.00001  -0.00002   0.00005   0.00002   1.82624
   A43        1.91565   0.00000  -0.00001  -0.00003  -0.00004   1.91561
   A44        2.23118   0.00002   0.00008   0.00006   0.00014   2.23131
   A45        2.13617  -0.00002  -0.00006  -0.00001  -0.00007   2.13610
   A46        1.91320   0.00001   0.00005   0.00007   0.00012   1.91332
   A47        2.18212   0.00000  -0.00006   0.00015   0.00009   2.18222
   A48        2.18782  -0.00002   0.00001  -0.00022  -0.00021   2.18761
   A49        1.91070  -0.00004  -0.00003  -0.00018  -0.00021   1.91049
   A50        2.16683   0.00001   0.00001   0.00002   0.00003   2.16686
   A51        2.20564   0.00003   0.00002   0.00016   0.00018   2.20582
   A52        1.85901   0.00001   0.00002   0.00010   0.00011   1.85912
   A53        2.16651   0.00002   0.00014  -0.00019  -0.00005   2.16646
   A54        2.25450  -0.00003  -0.00013   0.00013   0.00000   2.25451
   A55        1.94644   0.00000  -0.00002  -0.00002  -0.00004   1.94640
   A56        1.94653   0.00000   0.00000  -0.00005  -0.00004   1.94649
   A57        1.91637  -0.00001   0.00001  -0.00009  -0.00008   1.91629
   A58        1.89878   0.00000   0.00000   0.00010   0.00010   1.89888
   A59        1.87549   0.00001   0.00002   0.00016   0.00018   1.87567
   A60        1.87757   0.00000  -0.00001  -0.00010  -0.00011   1.87746
   A61        1.96895   0.00000   0.00004   0.00008   0.00012   1.96907
   A62        1.91031  -0.00001  -0.00004  -0.00017  -0.00022   1.91009
   A63        1.90944   0.00001   0.00001   0.00013   0.00014   1.90958
   A64        1.90772   0.00000  -0.00002  -0.00004  -0.00005   1.90766
   A65        1.90776  -0.00001   0.00000   0.00000   0.00000   1.90777
   A66        1.85626   0.00000   0.00000  -0.00001   0.00000   1.85625
   A67        2.30103   0.00000   0.00004   0.00004   0.00008   2.30111
   A68        2.15602  -0.00001  -0.00005  -0.00008  -0.00012   2.15590
   A69        1.82614   0.00001   0.00000   0.00004   0.00004   1.82618
   A70        1.91427  -0.00001  -0.00001  -0.00006  -0.00007   1.91420
   A71        2.23525   0.00000   0.00000   0.00002   0.00002   2.23527
   A72        2.13359   0.00001   0.00002   0.00004   0.00006   2.13364
   A73        1.91307   0.00001   0.00001   0.00000   0.00001   1.91309
   A74        2.18380   0.00000   0.00000   0.00001   0.00001   2.18381
   A75        2.18631  -0.00001   0.00000  -0.00001  -0.00002   2.18629
   A76        1.91074   0.00000   0.00002   0.00003   0.00005   1.91078
   A77        2.16698   0.00000  -0.00003  -0.00011  -0.00014   2.16684
   A78        2.20547   0.00001   0.00001   0.00009   0.00009   2.20556
   A79        1.86056  -0.00001  -0.00001  -0.00001  -0.00003   1.86053
   A80        2.11477   0.00006   0.00003   0.00057   0.00060   2.11537
   A81        2.30735  -0.00005  -0.00002  -0.00053  -0.00055   2.30680
   A82        1.95172   0.00001   0.00048  -0.00037   0.00010   1.95182
   A83        1.93484   0.00000  -0.00020  -0.00033  -0.00053   1.93430
   A84        1.81484  -0.00005   0.00026   0.00137   0.00163   1.81647
   A85        1.95424  -0.00006  -0.00008  -0.00073  -0.00079   1.95344
   A86        1.86779   0.00013  -0.00027   0.00070   0.00042   1.86822
   A87        1.93445  -0.00004  -0.00017  -0.00046  -0.00064   1.93382
   A88        2.14882   0.00009   0.00050   0.00299   0.00349   2.15231
   A89        2.18807  -0.00013  -0.00049  -0.00366  -0.00416   2.18392
   A90        1.93715   0.00004   0.00000   0.00057   0.00056   1.93771
    D1        3.12651   0.00000  -0.00011   0.00048   0.00036   3.12687
    D2        1.01976   0.00000  -0.00011   0.00069   0.00058   1.02034
    D3       -1.01334   0.00000  -0.00010   0.00064   0.00054  -1.01281
    D4        1.04101  -0.00001  -0.00011   0.00049   0.00039   1.04140
    D5       -1.06573   0.00000  -0.00011   0.00071   0.00061  -1.06513
    D6       -3.09884   0.00000  -0.00010   0.00066   0.00056  -3.09828
    D7       -1.07436   0.00000  -0.00012   0.00068   0.00056  -1.07380
    D8        3.10209   0.00001  -0.00012   0.00090   0.00078   3.10286
    D9        1.06898   0.00000  -0.00011   0.00085   0.00073   1.06971
   D10       -1.79359   0.00002  -0.00115   0.00820   0.00705  -1.78653
   D11        1.26779   0.00000  -0.00091   0.00651   0.00560   1.27339
   D12        0.32313   0.00001  -0.00112   0.00794   0.00682   0.32995
   D13       -2.89868   0.00000  -0.00088   0.00624   0.00536  -2.89332
   D14        2.35043   0.00001  -0.00116   0.00798   0.00682   2.35725
   D15       -0.87138   0.00000  -0.00092   0.00629   0.00537  -0.86602
   D16        3.06322  -0.00002   0.00023  -0.00161  -0.00138   3.06185
   D17       -0.09974  -0.00001   0.00036  -0.00208  -0.00173  -0.10147
   D18       -0.00898   0.00000   0.00003  -0.00015  -0.00012  -0.00910
   D19        3.11124   0.00000   0.00015  -0.00062  -0.00047   3.11077
   D20       -3.07490   0.00000  -0.00020   0.00114   0.00094  -3.07396
   D21        0.07520   0.00001  -0.00027   0.00147   0.00120   0.07639
   D22        0.00513  -0.00001  -0.00001  -0.00016  -0.00018   0.00496
   D23       -3.12795   0.00000  -0.00009   0.00016   0.00008  -3.12787
   D24        0.00966   0.00001  -0.00004   0.00040   0.00037   0.01003
   D25       -2.97295   0.00002  -0.00080   0.00139   0.00059  -2.97235
   D26       -3.11195   0.00001  -0.00015   0.00085   0.00070  -3.11125
   D27        0.18863   0.00002  -0.00092   0.00183   0.00092   0.18955
   D28        0.00075   0.00002  -0.00001   0.00043   0.00042   0.00117
   D29       -3.13647   0.00000  -0.00007  -0.00031  -0.00039  -3.13686
   D30        3.13380   0.00001   0.00007   0.00010   0.00017   3.13397
   D31       -0.00343  -0.00001   0.00000  -0.00064  -0.00064  -0.00407
   D32       -0.00626  -0.00002   0.00003  -0.00050  -0.00048  -0.00674
   D33        2.97710  -0.00001   0.00083  -0.00156  -0.00073   2.97636
   D34        3.13087   0.00000   0.00009   0.00025   0.00035   3.13122
   D35       -0.16896   0.00001   0.00090  -0.00081   0.00009  -0.16887
   D36        0.81163   0.00006  -0.00012   0.00070   0.00057   0.81220
   D37        3.00589   0.00000  -0.00002  -0.00079  -0.00081   3.00508
   D38       -1.19769  -0.00007  -0.00018  -0.00071  -0.00089  -1.19857
   D39       -2.14074   0.00005  -0.00106   0.00191   0.00084  -2.13990
   D40        0.05352  -0.00001  -0.00095   0.00042  -0.00053   0.05299
   D41        2.13313  -0.00008  -0.00111   0.00050  -0.00061   2.13252
   D42       -1.04950   0.00000  -0.00007   0.00231   0.00224  -1.04726
   D43        1.06218   0.00000   0.00019   0.00152   0.00172   1.06390
   D44        3.09031   0.00000   0.00011   0.00176   0.00187   3.09218
   D45       -3.13526   0.00000  -0.00006   0.00213   0.00207  -3.13319
   D46       -1.02358   0.00000   0.00021   0.00133   0.00154  -1.02203
   D47        1.00456   0.00000   0.00012   0.00157   0.00169   1.00625
   D48        1.06199   0.00001  -0.00009   0.00256   0.00247   1.06446
   D49       -3.10952   0.00000   0.00018   0.00177   0.00195  -3.10757
   D50       -1.08138   0.00001   0.00009   0.00201   0.00210  -1.07928
   D51        1.50339   0.00000  -0.00677   0.01597   0.00920   1.51260
   D52       -1.57515   0.00000  -0.00714   0.01648   0.00934  -1.56581
   D53       -0.61414   0.00000  -0.00692   0.01645   0.00954  -0.60461
   D54        2.59050   0.00000  -0.00729   0.01696   0.00967   2.60017
   D55       -2.63860   0.00000  -0.00693   0.01636   0.00943  -2.62917
   D56        0.56604   0.00000  -0.00730   0.01686   0.00956   0.57560
   D57       -3.08599  -0.00001  -0.00037   0.00046   0.00009  -3.08590
   D58        0.03501   0.00001  -0.00026   0.00138   0.00112   0.03613
   D59        0.00141   0.00000  -0.00005   0.00006   0.00000   0.00141
   D60        3.12240   0.00001   0.00006   0.00098   0.00104   3.12344
   D61        3.09210  -0.00001   0.00032  -0.00052  -0.00019   3.09191
   D62       -0.05894   0.00000   0.00042  -0.00011   0.00031  -0.05863
   D63       -0.00076  -0.00001   0.00003  -0.00009  -0.00005  -0.00082
   D64        3.13138   0.00001   0.00013   0.00032   0.00045   3.13183
   D65       -0.00155   0.00001   0.00005  -0.00001   0.00005  -0.00150
   D66        3.06146   0.00001   0.00032   0.00052   0.00084   3.06231
   D67       -3.12388  -0.00001  -0.00005  -0.00087  -0.00092  -3.12480
   D68       -0.06087  -0.00001   0.00022  -0.00035  -0.00013  -0.06099
   D69       -0.00019   0.00001   0.00000   0.00009   0.00009  -0.00010
   D70       -3.13766   0.00001   0.00017   0.00096   0.00113  -3.13653
   D71       -3.13229   0.00000  -0.00010  -0.00032  -0.00042  -3.13271
   D72        0.01342   0.00000   0.00007   0.00056   0.00063   0.01405
   D73        0.00105  -0.00001  -0.00003  -0.00005  -0.00008   0.00096
   D74       -3.05664  -0.00001  -0.00034  -0.00059  -0.00093  -3.05757
   D75        3.13840  -0.00002  -0.00021  -0.00095  -0.00116   3.13725
   D76        0.08072  -0.00001  -0.00051  -0.00149  -0.00200   0.07872
   D77       -0.21576  -0.00002   0.00136  -0.00341  -0.00207  -0.21782
   D78       -2.39932   0.00001   0.00131  -0.00213  -0.00082  -2.40015
   D79        1.76086   0.00000   0.00175  -0.00158   0.00017   1.76102
   D80        2.82860  -0.00002   0.00170  -0.00277  -0.00108   2.82753
   D81        0.64504   0.00001   0.00165  -0.00149   0.00017   0.64520
   D82       -1.47797   0.00000   0.00210  -0.00094   0.00115  -1.47681
   D83       -1.06661   0.00000   0.00003  -0.00031  -0.00029  -1.06689
   D84        3.08847   0.00000   0.00005  -0.00020  -0.00015   3.08833
   D85        1.06094   0.00000   0.00006  -0.00016  -0.00010   1.06084
   D86        1.06022   0.00000   0.00002  -0.00023  -0.00021   1.06001
   D87       -1.06788   0.00000   0.00004  -0.00011  -0.00007  -1.06795
   D88       -3.09542   0.00000   0.00005  -0.00008  -0.00003  -3.09545
   D89        3.13973   0.00000   0.00001  -0.00044  -0.00043   3.13930
   D90        1.01163   0.00000   0.00003  -0.00033  -0.00029   1.01133
   D91       -1.01591   0.00000   0.00005  -0.00029  -0.00025  -1.01616
   D92        0.06347   0.00000  -0.00077  -0.00413  -0.00490   0.05857
   D93       -3.07865   0.00000  -0.00074  -0.00392  -0.00465  -3.08330
   D94        2.19303  -0.00001  -0.00081  -0.00432  -0.00514   2.18790
   D95       -0.94909  -0.00001  -0.00078  -0.00411  -0.00489  -0.95398
   D96       -2.06502  -0.00001  -0.00082  -0.00435  -0.00517  -2.07018
   D97        1.07604  -0.00001  -0.00079  -0.00413  -0.00492   1.07112
   D98       -3.14041   0.00000   0.00009   0.00026   0.00036  -3.14005
   D99        0.01422   0.00000   0.00012  -0.00024  -0.00011   0.01411
   D100       0.00164   0.00000   0.00007   0.00008   0.00015   0.00179
   D101      -3.12692  -0.00001   0.00009  -0.00042  -0.00032  -3.12724
   D102       3.14066  -0.00001  -0.00007  -0.00037  -0.00044   3.14022
   D103      -0.00165   0.00000  -0.00007  -0.00008  -0.00015  -0.00180
   D104      -0.00135  -0.00001  -0.00004  -0.00020  -0.00025  -0.00159
   D105       3.13953   0.00000  -0.00005   0.00009   0.00004   3.13957
   D106      -0.00136   0.00001  -0.00007   0.00007   0.00000  -0.00136
   D107       3.11010   0.00000  -0.00007   0.00081   0.00073   3.11083
   D108       3.12810   0.00002  -0.00009   0.00053   0.00044   3.12854
   D109      -0.04363   0.00001  -0.00010   0.00127   0.00117  -0.04246
   D110       0.00055   0.00002   0.00000   0.00026   0.00026   0.00081
   D111      -3.14032   0.00001  -0.00003  -0.00007  -0.00010  -3.14042
   D112      -3.14033   0.00001   0.00001  -0.00003  -0.00003  -3.14035
   D113       0.00199   0.00000  -0.00003  -0.00036  -0.00039   0.00160
   D114       0.00048  -0.00002   0.00004  -0.00020  -0.00016   0.00032
   D115      -3.10630  -0.00001   0.00004  -0.00108  -0.00103  -3.10733
   D116       3.14133  -0.00001   0.00007   0.00014   0.00021   3.14154
   D117       0.03455   0.00000   0.00008  -0.00074  -0.00066   0.03389
   D118      -1.17353  -0.00001   0.00015   0.00094   0.00110  -1.17243
   D119       1.01933  -0.00003   0.00057  -0.00035   0.00022   1.01955
   D120       3.10357   0.00007   0.00005  -0.00026  -0.00020   3.10336
   D121       1.92908  -0.00001   0.00014   0.00191   0.00206   1.93114
   D122      -2.16125  -0.00004   0.00056   0.00062   0.00118  -2.16007
   D123      -0.07702   0.00006   0.00005   0.00071   0.00076  -0.07625
   D124      -0.49585   0.00003  -0.00101  -0.00553  -0.00654  -0.50239
   D125       2.48758   0.00002  -0.00102  -0.00636  -0.00737   2.48020
   D126      -2.56374  -0.00002  -0.00155  -0.00608  -0.00763  -2.57138
   D127       0.41968  -0.00003  -0.00156  -0.00691  -0.00847   0.41121
   D128       1.58402  -0.00002  -0.00118  -0.00536  -0.00655   1.57748
   D129      -1.71574  -0.00002  -0.00119  -0.00619  -0.00738  -1.72312
         Item               Value     Threshold  Converged?
 Maximum Force            0.000132     0.000450     YES
 RMS     Force            0.000024     0.000300     YES
 Maximum Displacement     0.032954     0.001800     NO 
 RMS     Displacement     0.006590     0.001200     NO 
 Predicted change in Energy=-1.414476D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384199   -2.648140    3.075850
      2          6           0       -3.254100   -3.153403    1.612065
      3          6           0       -2.001891   -2.657719    0.946390
      4          6           0       -1.778400   -1.646179    0.026716
      5          7           0       -0.722984   -3.144954    1.256624
      6          6           0        0.214505   -2.446539    0.555192
      7          7           0       -0.394247   -1.514116   -0.206883
      8          6           0       -2.046034    4.208519    2.700645
      9          6           0       -2.450670    4.133592    1.202470
     10          6           0       -1.450224    3.383125    0.366807
     11          6           0       -1.315408    2.033500    0.087443
     12          7           0       -0.353995    3.987383   -0.266403
     13          6           0        0.396199    3.034817   -0.891777
     14          7           0       -0.162764    1.821894   -0.695951
     15          6           0        5.226609    0.279522    2.435484
     16          6           0        5.699476   -0.028527    0.998625
     17          6           0        4.561693   -0.128447    0.018492
     18          6           0        3.197649    0.063629    0.163476
     19          7           0        4.730514   -0.467193   -1.334097
     20          6           0        3.517355   -0.476348   -1.958835
     21          7           0        2.552782   -0.155926   -1.072677
     22         30           0        0.525673   -0.018404   -1.245783
     23          1           0       -4.315668   -3.020491    3.514929
     24          1           0       -3.403818   -1.552834    3.116882
     25          1           0       -2.557565   -3.000883    3.705561
     26          1           0       -4.116637   -2.812975    1.029084
     27          1           0       -3.281440   -4.251323    1.595570
     28          1           0       -2.510901   -1.037403   -0.478935
     29          1           0       -0.529856   -3.906271    1.898923
     30          1           0        1.275996   -2.627816    0.610725
     31          1           0       -1.954863    3.206457    3.135989
     32          1           0       -2.809112    4.755599    3.264428
     33          1           0       -1.090825    4.730498    2.836182
     34          1           0       -3.423740    3.637237    1.114822
     35          1           0       -2.584388    5.148220    0.804426
     36          1           0       -1.951222    1.225388    0.408541
     37          1           0       -0.156364    4.982737   -0.264899
     38          1           0        1.296966    3.241894   -1.447331
     39          1           0        4.701761    1.241373    2.488900
     40          1           0        4.563985   -0.506505    2.818399
     41          1           0        6.090168    0.338873    3.105143
     42          1           0        6.266882   -0.970452    0.994102
     43          1           0        6.396874    0.754701    0.667547
     44          1           0        2.657219    0.348341    1.051518
     45          1           0        5.619774   -0.673110   -1.777911
     46          1           0        3.375615   -0.707779   -3.002522
     47          8           0       -0.070864   -0.329342   -3.216105
     48          1           0       -0.296802   -1.209758   -3.576229
     49          1           0       -0.283142    0.376916   -3.857609
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553990   0.000000
     3  C    2.538792   1.502283   0.000000
     4  C    3.588835   2.638702   1.385266   0.000000
     5  N    3.261667   2.555965   1.403298   2.207465   0.000000
     6  C    4.398298   3.694300   2.260540   2.211680   1.363332
     7  N    4.582811   3.764916   2.285254   1.409925   2.215751
     8  C    6.996087   7.539386   7.086931   6.441973   7.609811
     9  C    7.097388   7.342586   6.810939   5.936337   7.480980
    10  C    6.888782   6.894261   6.093607   5.051461   6.628459
    11  C    5.926907   5.743428   4.818359   3.709190   5.341754
    12  N    8.023899   7.932849   6.952971   5.818236   7.302465
    13  C    7.894901   7.608415   6.444739   5.242541   6.637603
    14  N    6.677224   6.295783   5.113375   3.893592   5.366188
    15  C    9.117417   9.186155   7.943300   7.653799   6.965229
    16  C    9.679379   9.503035   8.137962   7.712329   7.143295
    17  C    8.878823   8.530912   7.094988   6.519230   6.209678
    18  C    7.691316   7.353420   5.920634   5.263384   5.182793
    19  N    9.489611   8.924665   7.438031   6.753353   6.604762
    20  C    8.814544   8.109905   6.607631   5.775460   5.953244
    21  N    7.659579   7.064884   5.575002   4.710483   5.009050
    22  Zn   6.393678   5.681743   4.261477   3.094779   4.194819
    23  H    1.095021   2.182999   3.475998   4.527041   4.245328
    24  H    1.096250   2.201979   2.810197   3.492825   3.630741
    25  H    1.097401   2.211595   2.835412   3.997027   3.063288
    26  H    2.180112   1.095321   2.122049   2.798841   3.417436
    27  H    2.184487   1.098384   2.144354   3.392227   2.807959
    28  H    3.999201   3.066281   2.217220   1.078355   3.263523
    29  H    3.333965   2.840881   2.152461   3.189363   1.014618
    30  H    5.272065   4.669121   3.295164   3.260983   2.163455
    31  H    6.026850   6.667697   6.259801   5.766003   6.737207
    32  H    7.428434   8.092011   7.809110   7.247615   8.414390
    33  H    7.730543   8.266446   7.680306   7.001991   8.040712
    34  H    6.584311   6.810934   6.455733   5.639646   7.301527
    35  H    8.159797   8.367661   7.828930   6.886095   8.511524
    36  H    4.916521   4.724381   3.920506   2.901992   4.618193
    37  H    8.933633   8.905938   7.952971   6.830707   8.288272
    38  H    8.778665   8.424484   7.170620   5.960197   7.223808
    39  H    8.991972   9.131190   7.907035   7.509513   7.084224
    40  H    8.235685   8.341689   7.158412   7.022691   6.111677
    41  H    9.934120  10.086656   8.895010   8.679372   7.872300
    42  H   10.014573   9.787556   8.439298   8.131359   7.324999
    43  H   10.632433  10.454984   9.069819   8.544588   8.139208
    44  H    7.040990   6.893484   5.545697   4.970215   4.865280
    45  H   10.417834   9.817812   8.333683   7.677012   7.453120
    46  H    9.295519   8.439704   6.950809   6.051507   6.393642
    47  O    7.479552   6.435801   5.145539   3.894306   5.325245
    48  H    7.473360   6.280267   5.045592   3.920052   5.223321
    49  H    8.175596   7.155912   5.936456   4.627817   6.225143
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349352   0.000000
     8  C    7.348660   6.628021   0.000000
     9  C    7.128832   6.173472   1.553664   0.000000
    10  C    6.065623   5.042536   2.546186   1.504136   0.000000
    11  C    4.757118   3.677056   3.477549   2.634861   1.384813
    12  N    6.511034   5.501968   3.422757   2.564178   1.402783
    13  C    5.672037   4.667620   4.499730   3.701059   2.261554
    14  N    4.463991   3.379606   4.558458   3.765961   2.285705
    15  C    6.007337   6.464771   8.270348   8.678409   7.647998
    16  C    6.010684   6.386992   8.991237   9.153669   7.947123
    17  C    4.955769   5.150943   8.346572   8.290960   6.971055
    18  C    3.918359   3.940579   7.149374   7.039007   5.715166
    19  N    5.280300   5.350685   9.168588   8.897797   7.477936
    20  C    4.594650   4.409867   8.637710   8.176963   6.706786
    21  N    3.655736   3.358461   7.378038   6.972143   5.533629
    22  Zn   3.039108   2.040275   6.328890   5.664948   4.251472
    23  H    5.441684   5.612361   7.620557   7.746392   7.689456
    24  H    4.522524   4.484019   5.933803   6.075270   5.978556
    25  H    4.232788   4.711437   7.297055   7.561589   7.288967
    26  H    4.372372   4.131687   7.508855   7.145649   6.777907
    27  H    4.069552   4.367725   8.620693   8.435135   7.946571
    28  H    3.237733   2.186662   6.151872   5.437825   4.624001
    29  H    2.119081   3.189861   8.294056   8.295418   7.505314
    30  H    1.078290   2.167607   7.882838   7.743051   6.604785
    31  H    6.582023   5.991170   1.096342   2.200886   2.820326
    32  H    8.267588   7.562467   1.095188   2.183356   3.482309
    33  H    7.643079   6.981451   1.096930   2.207824   2.835912
    34  H    7.110720   6.120553   2.176987   1.095864   2.125763
    35  H    8.097918   7.085632   2.183692   1.098085   2.143222
    36  H    4.265551   3.210576   3.763217   3.055720   2.215529
    37  H    7.483597   6.501465   3.600654   2.852728   2.152181
    38  H    6.126997   5.197936   5.414398   4.675612   3.295162
    39  H    6.121714   6.389777   7.374383   7.821578   6.851080
    40  H    5.272932   5.895055   8.120201   8.564292   7.570352
    41  H    6.984568   7.513369   9.018623   9.537608   8.580412
    42  H    6.245218   6.790329   9.941761  10.103979   8.882615
    43  H    6.962920   7.213285   9.345856   9.485888   8.281063
    44  H    3.744936   3.789955   6.304061   6.359358   5.152653
    45  H    6.148607   6.272469  10.131751   9.854903   8.428388
    46  H    5.066876   4.762104   9.278490   8.664088   7.167747
    47  O    4.334356   3.250182   7.713715   6.716030   5.340627
    48  H    4.342776   3.384468   8.474473   7.485086   6.162182
    49  H    5.262354   4.112925   7.797414   6.664473   5.314608
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.206169   0.000000
    13  C    2.211584   1.364282   0.000000
    14  N    1.409634   2.215947   1.349804   0.000000
    15  C    7.168523   7.224373   6.480369   6.421070   0.000000
    16  C    7.368229   7.373760   6.409559   6.376637   1.543717
    17  C    6.262514   6.417571   5.309065   5.160887   2.539765
    18  C    4.924821   5.309880   4.217777   3.888765   3.053737
    19  N    6.695327   6.843643   5.589813   5.439790   3.874717
    20  C    5.817404   6.146265   4.817521   4.518858   4.775242
    21  N    4.593730   5.125079   3.855440   3.380516   4.432399
    22  Zn   3.062251   4.216555   3.076401   2.040333   5.978235
    23  H    6.803826   8.894022   8.848023   7.643743  10.154327
    24  H    5.138166   7.172311   7.180252   6.035802   8.849074
    25  H    6.322875   8.334752   8.141862   6.954679   8.542103
    26  H    5.676433   7.879127   7.632304   6.331735   9.941718
    27  H    6.755644   8.939416   8.532277   7.201470   9.675790
    28  H    3.343716   5.472284   5.020424   3.706269   8.372407
    29  H    6.259348   8.187145   7.538189   6.299207   7.137622
    30  H    5.358831   6.869286   5.924270   4.855652   5.233518
    31  H    3.328418   3.840429   4.666888   4.451111   7.786603
    32  H    4.442321   4.368584   5.523509   5.594138   9.235542
    33  H    3.857435   3.274320   4.357092   4.668751   7.738328
    34  H    2.841223   3.384335   4.356752   4.148292   9.372670
    35  H    3.438874   2.732923   4.028334   4.379479   9.347526
    36  H    1.077223   3.261181   3.236549   2.185018   7.518273
    37  H    3.188342   1.014785   2.119597   3.190105   7.641250
    38  H    3.261938   2.162410   1.078379   2.170664   6.268492
    39  H    6.526927   6.379101   5.760493   5.843277   1.097031
    40  H    6.962543   7.341496   6.608843   6.333582   1.097057
    41  H    8.174401   8.136718   7.460882   7.466380   1.094394
    42  H    8.205905   8.366900   7.352798   7.210675   2.173059
    43  H    7.839077   7.542992   6.605946   6.784311   2.172767
    44  H    4.421647   4.903770   4.013199   3.630057   2.919224
    45  H    7.674766   7.725980   6.466815   6.390105   4.337601
    46  H    6.250455   6.590971   5.228690   4.923378   5.828624
    47  O    4.247981   5.235936   4.115607   3.314731   7.770096
    48  H    4.997877   6.161859   5.069809   4.183884   8.298598
    49  H    4.401508   5.092864   4.040063   3.478295   8.364799
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505056   0.000000
    18  C    2.639148   1.385110   0.000000
    19  N    2.563768   1.404544   2.207752   0.000000
    20  C    3.702535   2.263073   2.213141   1.364601   0.000000
    21  N    3.769377   2.286292   1.411430   2.215343   1.348461
    22  Zn   5.639655   4.230834   3.021953   4.229645   3.109392
    23  H   10.751127   9.969781   8.786010  10.576662   9.888934
    24  H    9.469978   8.664772   7.410461   9.335801   8.650108
    25  H    9.183742   8.516408   7.420249   9.215955   8.681205
    26  H   10.203438   9.140099   7.907143   9.453010   8.524396
    27  H    9.942092   9.000001   7.915068   9.332416   8.550312
    28  H    8.403053   7.148092   5.849146   7.313995   6.232557
    29  H    7.392699   6.613006   5.715433   7.067614   6.559466
    30  H    5.145284   4.170539   3.337164   4.514900   4.031767
    31  H    8.580346   7.956498   6.727673   8.841472   8.334594
    32  H   10.020868   9.419065   8.228710  10.260114   9.730362
    33  H    8.493122   7.968669   6.878520   8.848458   8.446228
    34  H    9.832822   8.896598   7.584097   9.451741   8.634104
    35  H    9.770303   8.917812   7.726308   9.466463   8.746579
    36  H    7.775197   6.663563   5.283997   7.109656   6.197234
    37  H    7.810257   6.961650   5.969132   7.397735   6.794648
    38  H    6.005035   4.915920   4.038399   5.055630   4.360859
    39  H    2.197499   2.828240   3.009490   4.187520   4.912813
    40  H    2.197585   2.825317   3.039826   4.156019   4.890635
    41  H    2.173716   3.475923   4.134710   4.712245   5.738277
    42  H    1.099633   2.137395   3.343569   2.834467   4.064957
    43  H    1.099738   2.137548   3.311602   2.876866   4.087174
    44  H    3.065967   2.218444   1.077843   3.264170   3.237619
    45  H    2.851489   2.154821   3.190369   1.014967   2.119343
    46  H    4.676632   3.296806   3.263478   2.162701   1.078393
    47  O    7.152010   5.653632   4.717963   5.158894   3.804951
    48  H    7.634130   6.139725   5.274287   5.554499   4.207332
    49  H    7.716159   6.225109   5.327587   5.676036   4.333265
                   21         22         23         24         25
    21  N    0.000000
    22  Zn   2.039129   0.000000
    23  H    8.742281   7.423981   0.000000
    24  H    7.415176   6.068626   1.773113   0.000000
    25  H    7.552549   6.551134   1.768517   1.777508   0.000000
    26  H    7.480539   5.876707   2.502420   2.540663   3.103151
    27  H    7.611173   6.362782   2.503701   3.100195   2.557275
    28  H    5.174014   3.293509   4.810485   3.740704   4.622492
    29  H    5.691938   5.110659   4.210517   3.909188   2.862738
    30  H    3.251810   3.289170   6.313106   5.416371   4.940990
    31  H    7.024055   5.979357   6.670223   4.975006   6.262486
    32  H    8.466609   7.365725   7.924647   6.338121   7.773088
    33  H    7.241008   6.467424   8.422478   6.701417   7.917159
    34  H    7.408917   5.876566   7.133119   5.562865   7.178218
    35  H    7.618923   6.369446   8.779066   7.136038   8.650156
    36  H    4.938430   3.227819   5.767819   4.142905   5.394383
    37  H    5.864966   5.141859   9.779497   8.043387   9.234095
    38  H    3.641787   3.356346   9.764382   8.119041   8.965599
    39  H    4.388096   5.742352  10.026477   8.596648   8.495576
    40  H    4.394123   5.750112   9.254919   8.041753   7.597727
    41  H    5.496554   7.072610  10.942334   9.680623   9.289659
    42  H    4.327767   6.235781  11.070122   9.918055   9.452276
    43  H    4.316789   6.223305  11.709749  10.362313  10.174277
    44  H    2.185726   3.155247   8.126412   6.679548   6.742048
    45  H    3.189244   5.163494  11.499451  10.303307  10.117108
    46  H    2.169308   3.418119  10.343193   9.171801   9.244421
    47  O    3.392325   2.081995   8.400444   7.260319   7.824978
    48  H    3.936809   2.743495   8.349525   7.387082   7.832219
    49  H    4.010266   2.762624   9.064103   7.880741   8.589765
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.757073   0.000000
    28  H    2.829339   3.902125   0.000000
    29  H    3.849275   2.789677   4.220089   0.000000
    30  H    5.412005   4.937197   4.249395   2.560274   0.000000
    31  H    6.733935   7.729888   5.602428   7.358795   7.131209
    32  H    7.999357   9.172395   6.903664   9.060221   8.845625
    33  H    8.326171   9.327970   6.802595   8.705568   8.043587
    34  H    6.487888   7.904476   5.022509   8.117505   7.848090
    35  H    8.110419   9.458499   6.317781   9.348948   8.683710
    36  H    4.624118   5.759590   2.494209   5.529507   5.030209
    37  H    8.839190   9.924480   6.467746   9.156204   7.793516
    38  H    8.491241   9.293511   5.809478   8.101293   6.220091
    39  H    9.814935   9.731353   8.125476   7.363160   5.498549
    40  H    9.158311   8.778933   7.823572   6.192823   4.492734
    41  H   10.882235  10.543991   9.419031   7.956188   6.180584
    42  H   10.545785  10.114165   8.900775   7.458779   5.272834
    43  H   11.108237  10.935779   9.158303   8.439226   6.137430
    44  H    7.475262   7.531305   5.565252   5.383053   3.310527
    45  H   10.356445  10.169346   8.241840   7.860686   5.328684
    46  H    8.764675   8.832640   6.413128   7.036136   4.598967
    47  O    6.368543   6.988701   3.734599   6.258483   4.662793
    48  H    6.194380   6.701245   3.811191   6.107601   4.692032
    49  H    6.982181   7.755485   4.287033   7.179430   5.605830
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.773720   0.000000
    33  H    1.777399   1.771027   0.000000
    34  H    2.535407   2.499862   3.098515   0.000000
    35  H    3.098860   2.501253   2.556024   1.756112   0.000000
    36  H    3.370997   4.621089   4.349658   2.912757   3.993274
    37  H    4.237429   4.420952   3.248622   3.793382   2.658221
    38  H    5.619828   6.430541   5.125034   5.385721   4.875386
    39  H    6.970718   8.328532   6.771163   8.582075   8.437350
    40  H    7.508816   9.069247   7.707360   9.158413   9.334412
    41  H    8.540873   9.936299   8.421720  10.264260  10.181898
    42  H    9.467383  10.968852   9.488411  10.730961  10.761929
    43  H    9.047420  10.368277   8.750747  10.244683   9.999240
    44  H    5.812499   7.362179   6.036237   6.913675   7.111564
    45  H    9.827134  11.222397   9.773483  10.427471  10.385789
    46  H    9.023112  10.362144   9.144092   9.058859   9.181896
    47  O    7.510021   8.680550   7.954400   6.762578   7.244733
    48  H    8.204023   9.417632   8.777023   7.434855   8.052768
    49  H    7.727313   8.733660   8.025763   6.724442   7.056603
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.218140   0.000000
    38  H    4.249857   2.557508   0.000000
    39  H    6.970677   6.721799   5.575717   0.000000
    40  H    7.159245   7.868939   6.551363   1.783993   0.000000
    41  H    8.527692   8.481852   7.219926   1.766900   1.768084
    42  H    8.526537   8.847804   6.957336   3.094543   2.538339
    43  H    8.365366   7.854341   6.055402   2.535268   3.094557
    44  H    4.735014   5.579142   4.057978   2.654002   2.736492
    45  H    8.105853   8.224450   5.841507   4.765886   4.718952
    46  H    6.614203   7.235429   4.726449   5.976083   5.944397
    47  O    4.369324   6.077426   4.213460   7.602116   7.611074
    48  H    4.954335   7.023648   5.185510   8.232828   8.063069
    49  H    4.658587   5.842707   4.063777   8.116324   8.297238
                   41         42         43         44         45
    41  H    0.000000
    42  H    2.490393   0.000000
    43  H    2.491757   1.760594   0.000000
    44  H    4.000326   3.843460   3.781215   0.000000
    45  H    5.008951   2.862030   2.936459   4.222057   0.000000
    46  H    6.765194   4.939780   4.973556   4.250497   2.556780
    47  O    8.852288   7.635698   7.621649   5.110215   5.879621
    48  H    9.371893   8.001696   8.165417   5.707009   6.207078
    49  H    9.439303   8.261799   8.077275   5.722418   6.346032
                   46         47         48         49
    46  H    0.000000
    47  O    3.473766   0.000000
    48  H    3.750702   0.977686   0.000000
    49  H    3.910785   0.977441   1.611489   0.000000
 Stoichiometry    C15H26N6OZn(2+)
 Framework group  C1[X(C15H26N6OZn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.373070   -3.020499    1.897194
      2          6           0       -3.904757   -3.436150    0.474941
      3          6           0       -2.545970   -2.890360    0.139287
      4          6           0       -2.143252   -1.823680   -0.647461
      5          7           0       -1.359558   -3.383805    0.703366
      6          6           0       -0.303732   -2.636335    0.273022
      7          7           0       -0.745381   -1.665500   -0.553522
      8          6           0       -3.137676    3.858030    2.221041
      9          6           0       -3.191982    3.869198    0.668367
     10          6           0       -2.012302    3.179026    0.040318
     11          6           0       -1.787915    1.849781   -0.276644
     12          7           0       -0.815174    3.829854   -0.293011
     13          6           0        0.077812    2.923139   -0.784651
     14          7           0       -0.483792    1.695722   -0.789085
     15          6           0        4.092759    0.017178    3.390366
     16          6           0        4.884442   -0.200162    2.083055
     17          6           0        3.999733   -0.251478    0.866565
     18          6           0        2.634233   -0.080633    0.709239
     19          7           0        4.476956   -0.507218   -0.429429
     20          6           0        3.436606   -0.489861   -1.312325
     21          7           0        2.290038   -0.231646   -0.651224
     22         30           0        0.351753   -0.102171   -1.271170
     23          1           0       -5.371079   -3.426761    2.092130
     24          1           0       -4.425813   -1.929826    1.994218
     25          1           0       -3.702242   -3.402850    2.676993
     26          1           0       -4.620825   -3.069207   -0.268247
     27          1           0       -3.903229   -4.531319    0.390988
     28          1           0       -2.756097   -1.192341   -1.270904
     29          1           0       -1.299479   -4.180406    1.328881
     30          1           0        0.721603   -2.811099    0.557369
     31          1           0       -3.124833    2.832586    2.608683
     32          1           0       -4.020287    4.363568    2.627079
     33          1           0       -2.249561    4.379501    2.598632
     34          1           0       -4.108873    3.370281    0.334735
     35          1           0       -3.254961    4.904574    0.308059
     36          1           0       -2.461648    1.018257   -0.153927
     37          1           0       -0.645182    4.825066   -0.190810
     38          1           0        1.075883    3.171118   -1.109091
     39          1           0        3.548125    0.969377    3.377443
     40          1           0        3.378471   -0.796239    3.568357
     41          1           0        4.781362    0.044109    4.240542
     42          1           0        5.459047   -1.135014    2.154285
     43          1           0        5.620961    0.607673    1.963192
     44          1           0        1.901126    0.145621    1.466278
     45          1           0        5.447794   -0.678261   -0.671041
     46          1           0        3.539257   -0.659733   -2.372296
     47          8           0        0.222357   -0.300069   -3.339696
     48          1           0        0.103174   -1.159364   -3.790559
     49          1           0        0.144673    0.441354   -3.971872
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1980202      0.1526900      0.1181157
 Standard basis: LANL2DZ (5D, 7F)
 There are   270 symmetry adapted cartesian basis functions of A   symmetry.
 There are   268 symmetry adapted basis functions of A   symmetry.
   268 basis functions,   693 primitive gaussians,   270 cartesian basis functions
    88 alpha electrons       88 beta electrons
       nuclear repulsion energy      2015.7842254163 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12814 LenP2D=   49858.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   268 RedAO= T EigKep=  1.61D-03  NBF=   268
 NBsUse=   268 1.00D-06 EigRej= -1.00D+00 NBFU=   268
 Initial guess from the checkpoint file:  "crystal_high_re_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000497   -0.000007   -0.000276 Ang=   0.07 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1056.09090065     A.U. after    8 cycles
            NFock=  8  Conv=0.64D-08     -V/T= 1.9603
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12814 LenP2D=   49858.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000014039    0.000000191   -0.000018674
      3        6           0.000006222   -0.000023312   -0.000017530
      4        6           0.000023175   -0.000011051    0.000058741
      5        7          -0.000019819    0.000016594    0.000009232
      6        6           0.000028547    0.000008399   -0.000012610
      7        7          -0.000034248    0.000019846   -0.000043217
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000015926   -0.000014924    0.000027964
     10        6          -0.000014232   -0.000009047    0.000027893
     11        6           0.000016185    0.000019017   -0.000030628
     12        7           0.000019965    0.000027842   -0.000016174
     13        6          -0.000039465   -0.000007621    0.000070833
     14        7          -0.000009016   -0.000028214    0.000025961
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000012235    0.000008978    0.000006451
     17        6          -0.000036747    0.000043247    0.000036735
     18        6           0.000080358   -0.000058964   -0.000016058
     19        7          -0.000003887    0.000009981    0.000010411
     20        6          -0.000008967   -0.000000427   -0.000021265
     21        7           0.000005891    0.000012756    0.000025702
     22       30          -0.000030985    0.000096458   -0.000010639
     23        1           0.000001034    0.000004291    0.000006923
     24        1          -0.000002467   -0.000000292   -0.000001913
     25        1          -0.000004660   -0.000003105   -0.000006887
     26        1          -0.000002814   -0.000011558    0.000005273
     27        1          -0.000000984    0.000006977    0.000010247
     28        1           0.000002122   -0.000005411   -0.000007929
     29        1          -0.000002996    0.000000312   -0.000009551
     30        1          -0.000002285    0.000002883   -0.000004168
     31        1          -0.000000559    0.000032853   -0.000025694
     32        1          -0.000001815    0.000001575   -0.000020345
     33        1          -0.000031973   -0.000033030    0.000015921
     34        1           0.000045591    0.000011509   -0.000016205
     35        1           0.000004855   -0.000029650    0.000006557
     36        1           0.000027324    0.000019715   -0.000003292
     37        1          -0.000002923   -0.000012187    0.000004012
     38        1          -0.000026355   -0.000001916    0.000004902
     39        1           0.000009775   -0.000033395    0.000000614
     40        1           0.000018162    0.000025207   -0.000008725
     41        1          -0.000003169   -0.000000786   -0.000002365
     42        1          -0.000016214    0.000011129   -0.000002860
     43        1          -0.000022636   -0.000028965    0.000009174
     44        1           0.000006573   -0.000002584   -0.000010348
     45        1          -0.000007488    0.000003462    0.000004861
     46        1          -0.000011768   -0.000009353    0.000004838
     47        8           0.000034886   -0.000023733   -0.000052270
     48        1           0.000000326    0.000019801   -0.000003461
     49        1          -0.000003714   -0.000068583    0.000030249
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000096458 RMS     0.000022909

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000089226 RMS     0.000018775
 Search for a local minimum.
 Step number  47 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   34   37   39   40   41
                                                     43   44   45   46   47
 DE= -1.41D-06 DEPred=-1.41D-06 R= 1.00D+00
 TightC=F SS=  1.41D+00  RLast= 3.69D-02 DXNew= 1.5815D+00 1.1072D-01
 Trust test= 1.00D+00 RLast= 3.69D-02 DXMaxT set to 9.40D-01
 ITU=  1  1  0  1  1 -1  0  0  0  0  0  0 -1  1  1  0  1  0  0  0
 ITU=  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  0
     Eigenvalues ---    0.00022   0.00058   0.00157   0.00185   0.00217
     Eigenvalues ---    0.00232   0.00241   0.00252   0.00562   0.00883
     Eigenvalues ---    0.01286   0.01333   0.01416   0.01483   0.01637
     Eigenvalues ---    0.01832   0.01842   0.01866   0.01907   0.01993
     Eigenvalues ---    0.02028   0.02042   0.02217   0.02240   0.02367
     Eigenvalues ---    0.03091   0.03136   0.03548   0.04040   0.04051
     Eigenvalues ---    0.04152   0.04332   0.04669   0.04738   0.04935
     Eigenvalues ---    0.05257   0.05309   0.05316   0.05350   0.05382
     Eigenvalues ---    0.05430   0.05528   0.05552   0.05604   0.05627
     Eigenvalues ---    0.06931   0.07736   0.09135   0.09381   0.09402
     Eigenvalues ---    0.09694   0.11057   0.11259   0.11625   0.12076
     Eigenvalues ---    0.12750   0.12893   0.12961   0.14940   0.15653
     Eigenvalues ---    0.15901   0.15967   0.15986   0.15994   0.15997
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16004   0.16006
     Eigenvalues ---    0.16012   0.16024   0.16030   0.16056   0.16093
     Eigenvalues ---    0.16130   0.16448   0.16656   0.19380   0.20848
     Eigenvalues ---    0.21929   0.22640   0.22820   0.22991   0.23353
     Eigenvalues ---    0.23581   0.23897   0.24406   0.24941   0.25246
     Eigenvalues ---    0.26204   0.27221   0.27464   0.28138   0.31867
     Eigenvalues ---    0.32178   0.32598   0.33645   0.33713   0.33758
     Eigenvalues ---    0.33824   0.33858   0.33930   0.33971   0.34023
     Eigenvalues ---    0.34069   0.34108   0.34178   0.34233   0.34254
     Eigenvalues ---    0.34394   0.35556   0.35748   0.36128   0.36199
     Eigenvalues ---    0.36332   0.36349   0.36454   0.38335   0.39526
     Eigenvalues ---    0.39956   0.42574   0.43032   0.43306   0.44850
     Eigenvalues ---    0.45425   0.45526   0.45567   0.45774   0.46291
     Eigenvalues ---    0.48034   0.49349   0.49905   0.52223   0.53109
     Eigenvalues ---    0.54520   0.55212   0.570781000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    47   46   45   44   43
 RFO step:  Lambda=-2.62301555D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.04581    0.22268   -0.13355   -0.07886   -0.05607
 Iteration  1 RMS(Cart)=  0.00319166 RMS(Int)=  0.00000844
 Iteration  2 RMS(Cart)=  0.00000598 RMS(Int)=  0.00000742
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000742
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39521  -0.00001   0.00000   0.00000   0.00000  -6.39521
    Y1       -5.00426   0.00000   0.00000   0.00000   0.00000  -5.00426
    Z1        5.81251  -0.00002   0.00000   0.00000   0.00000   5.81251
    X8       -3.86644  -0.00004  -0.00001   0.00000   0.00000  -3.86644
    Y8        7.95295  -0.00001   0.00001   0.00000   0.00000   7.95295
    Z8        5.10348   0.00003   0.00000   0.00000   0.00000   5.10348
   X15        9.87686   0.00002   0.00000   0.00000   0.00000   9.87686
   Y15        0.52822   0.00000   0.00000   0.00000   0.00000   0.52822
   Z15        4.60240   0.00003   0.00000   0.00000   0.00000   4.60240
    R1        2.93661   0.00001  -0.00002   0.00002   0.00001   2.93662
    R2        2.06929   0.00000  -0.00001   0.00000  -0.00001   2.06928
    R3        2.07161   0.00000   0.00000   0.00000  -0.00001   2.07160
    R4        2.07379  -0.00001   0.00000  -0.00001   0.00000   2.07378
    R5        2.83890   0.00002   0.00001   0.00004   0.00006   2.83896
    R6        2.06986   0.00000   0.00000   0.00000   0.00000   2.06986
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    R8        2.61777   0.00000   0.00004  -0.00001   0.00002   2.61780
    R9        2.65185  -0.00001  -0.00003  -0.00001  -0.00003   2.65182
   R10        2.66437   0.00000   0.00002   0.00003   0.00006   2.66443
   R11        2.03779   0.00000  -0.00001   0.00000  -0.00001   2.03779
   R12        2.57632   0.00001   0.00001   0.00001   0.00002   2.57635
   R13        1.91735  -0.00001   0.00000  -0.00001  -0.00001   1.91734
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   R16        3.85556  -0.00001   0.00023   0.00001   0.00023   3.85579
   R17        2.93600  -0.00006  -0.00011  -0.00010  -0.00021   2.93579
   R18        2.07179  -0.00004  -0.00014  -0.00006  -0.00021   2.07157
   R19        2.06961  -0.00001   0.00000   0.00000   0.00002   2.06962
   R20        2.07290  -0.00004  -0.00010  -0.00004  -0.00014   2.07275
   R21        2.84241  -0.00006   0.00005  -0.00012  -0.00009   2.84232
   R22        2.07088  -0.00004  -0.00011  -0.00004  -0.00015   2.07073
   R23        2.07508  -0.00003  -0.00010  -0.00005  -0.00015   2.07493
   R24        2.61692  -0.00002  -0.00004  -0.00004  -0.00009   2.61683
   R25        2.65088  -0.00003  -0.00005   0.00001  -0.00004   2.65083
   R26        2.66382  -0.00005   0.00009  -0.00010  -0.00001   2.66381
   R27        2.03566  -0.00003  -0.00005  -0.00003  -0.00008   2.03558
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   R30        2.55076  -0.00002  -0.00008   0.00003  -0.00006   2.55070
   R31        2.03784  -0.00002  -0.00002  -0.00003  -0.00006   2.03779
   R32        3.85567  -0.00001  -0.00002  -0.00035  -0.00038   3.85529
   R33        2.91720  -0.00004  -0.00007  -0.00007  -0.00013   2.91707
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   R37        2.84414  -0.00003   0.00005  -0.00009  -0.00005   2.84410
   R38        2.07801  -0.00002  -0.00009   0.00000  -0.00010   2.07791
   R39        2.07820  -0.00004  -0.00007  -0.00004  -0.00011   2.07809
   R40        2.61748  -0.00007   0.00009  -0.00011  -0.00003   2.61744
   R41        2.65420   0.00000  -0.00005  -0.00004  -0.00008   2.65412
   R42        2.66722   0.00000   0.00005   0.00003   0.00006   2.66728
   R43        2.03683  -0.00001  -0.00001  -0.00001  -0.00002   2.03681
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    A2        1.94080   0.00000  -0.00001   0.00001   0.00000   1.94080
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    A4        1.88548   0.00000   0.00002  -0.00001   0.00001   1.88549
    A5        1.87692   0.00000   0.00001  -0.00003  -0.00002   1.87690
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    A7        1.96047  -0.00002   0.00001  -0.00005  -0.00002   1.96045
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    A9        1.91459   0.00000   0.00001  -0.00005  -0.00004   1.91455
   A10        1.89441   0.00001  -0.00006   0.00009   0.00002   1.89443
   A11        1.92187   0.00001   0.00006   0.00005   0.00011   1.92198
   A12        1.85780   0.00000   0.00000  -0.00005  -0.00005   1.85775
   A13        2.30446   0.00001  -0.00005   0.00006   0.00000   2.30446
   A14        2.14973   0.00000   0.00004  -0.00001   0.00004   2.14976
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   A16        1.91429   0.00002   0.00000   0.00008   0.00009   1.91438
   A17        2.23185  -0.00001  -0.00002  -0.00001  -0.00004   2.23182
   A18        2.13683  -0.00001   0.00002  -0.00007  -0.00005   2.13678
   A19        1.91249   0.00001   0.00000   0.00004   0.00004   1.91253
   A20        2.18212  -0.00001   0.00001  -0.00002  -0.00001   2.18211
   A21        2.18855   0.00000   0.00000  -0.00003  -0.00004   2.18851
   A22        1.91171   0.00000   0.00003   0.00001   0.00003   1.91174
   A23        2.17040   0.00001  -0.00004   0.00003  -0.00001   2.17039
   A24        2.20108   0.00000   0.00001  -0.00003  -0.00003   2.20105
   A25        1.85939  -0.00001  -0.00003  -0.00006  -0.00009   1.85930
   A26        2.20890   0.00007  -0.00024   0.00020  -0.00006   2.20884
   A27        2.20278  -0.00006   0.00015  -0.00017  -0.00001   2.20277
   A28        1.93958  -0.00002  -0.00003  -0.00003  -0.00004   1.93954
   A29        1.91668  -0.00003   0.00012  -0.00018  -0.00007   1.91660
   A30        1.94861   0.00004   0.00000   0.00019   0.00019   1.94880
   A31        1.88610   0.00002   0.00000   0.00002   0.00002   1.88612
   A32        1.88962  -0.00001   0.00003   0.00000   0.00005   1.88967
   A33        1.88118   0.00000  -0.00014  -0.00001  -0.00016   1.88102
   A34        1.96771   0.00001   0.00022   0.00005   0.00023   1.96794
   A35        1.90734   0.00001  -0.00011   0.00016   0.00005   1.90739
   A36        1.91420   0.00000  -0.00001   0.00003   0.00004   1.91424
   A37        1.89672  -0.00002  -0.00033  -0.00019  -0.00051   1.89620
   A38        1.91837  -0.00001   0.00016  -0.00009   0.00008   1.91845
   A39        1.85604   0.00000   0.00006   0.00005   0.00010   1.85614
   A40        2.29573   0.00001  -0.00006  -0.00008  -0.00015   2.29558
   A41        2.15993  -0.00001   0.00008   0.00005   0.00013   2.16006
   A42        1.82624   0.00001  -0.00001   0.00006   0.00005   1.82628
   A43        1.91561   0.00001   0.00001   0.00005   0.00005   1.91566
   A44        2.23131   0.00000   0.00000   0.00004   0.00005   2.23136
   A45        2.13610  -0.00001   0.00000  -0.00010  -0.00010   2.13600
   A46        1.91332  -0.00003   0.00002  -0.00015  -0.00013   1.91320
   A47        2.18222   0.00001   0.00005   0.00008   0.00014   2.18235
   A48        2.18761   0.00002  -0.00008   0.00007  -0.00001   2.18760
   A49        1.91049   0.00004   0.00001   0.00015   0.00017   1.91066
   A50        2.16686  -0.00002  -0.00002  -0.00008  -0.00010   2.16676
   A51        2.20582  -0.00002   0.00001  -0.00007  -0.00006   2.20576
   A52        1.85912  -0.00003  -0.00003  -0.00011  -0.00014   1.85898
   A53        2.16646   0.00002  -0.00009   0.00004  -0.00006   2.16640
   A54        2.25451   0.00001   0.00010   0.00004   0.00015   2.25465
   A55        1.94640   0.00000  -0.00004   0.00005   0.00002   1.94642
   A56        1.94649   0.00000  -0.00005   0.00002  -0.00004   1.94645
   A57        1.91629   0.00000   0.00003  -0.00003  -0.00001   1.91628
   A58        1.89888  -0.00001   0.00003  -0.00004  -0.00001   1.89887
   A59        1.87567   0.00000   0.00001   0.00003   0.00004   1.87571
   A60        1.87746   0.00000   0.00003  -0.00003   0.00000   1.87746
   A61        1.96907  -0.00001   0.00012  -0.00004   0.00007   1.96914
   A62        1.91009   0.00001  -0.00007   0.00005  -0.00001   1.91007
   A63        1.90958   0.00000  -0.00007   0.00006  -0.00001   1.90957
   A64        1.90766   0.00000   0.00003  -0.00007  -0.00004   1.90762
   A65        1.90777   0.00000  -0.00002  -0.00003  -0.00005   1.90771
   A66        1.85625   0.00000   0.00001   0.00004   0.00005   1.85630
   A67        2.30111   0.00001   0.00006   0.00007   0.00012   2.30123
   A68        2.15590   0.00000  -0.00007  -0.00005  -0.00011   2.15579
   A69        1.82618   0.00000   0.00001  -0.00002  -0.00001   1.82617
   A70        1.91420   0.00002  -0.00005   0.00005   0.00000   1.91420
   A71        2.23527  -0.00001   0.00001  -0.00004  -0.00003   2.23524
   A72        2.13364  -0.00001   0.00005  -0.00001   0.00004   2.13368
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   A75        2.18629   0.00000  -0.00003  -0.00001  -0.00004   2.18625
   A76        1.91078  -0.00002   0.00001  -0.00003  -0.00002   1.91076
   A77        2.16684   0.00002  -0.00004   0.00007   0.00003   2.16687
   A78        2.20556   0.00000   0.00003  -0.00004  -0.00002   2.20555
   A79        1.86053   0.00000   0.00001  -0.00004  -0.00003   1.86050
   A80        2.11537   0.00005   0.00023   0.00034   0.00055   2.11593
   A81        2.30680  -0.00005  -0.00022  -0.00030  -0.00050   2.30630
   A82        1.95182  -0.00002  -0.00050   0.00016  -0.00034   1.95148
   A83        1.93430   0.00001   0.00008  -0.00008   0.00003   1.93433
   A84        1.81647  -0.00003  -0.00051  -0.00117  -0.00169   1.81478
   A85        1.95344  -0.00001   0.00016  -0.00031  -0.00018   1.95327
   A86        1.86822   0.00009   0.00089   0.00197   0.00288   1.87110
   A87        1.93382  -0.00005  -0.00015  -0.00057  -0.00072   1.93310
   A88        2.15231   0.00000  -0.00039  -0.00025  -0.00064   2.15167
   A89        2.18392   0.00003   0.00027   0.00037   0.00064   2.18456
   A90        1.93771  -0.00002   0.00009  -0.00009   0.00000   1.93771
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   D80        2.82753  -0.00002  -0.00012  -0.00073  -0.00085   2.82668
   D81        0.64520  -0.00001   0.00003  -0.00051  -0.00049   0.64472
   D82       -1.47681  -0.00001  -0.00047  -0.00092  -0.00140  -1.47821
   D83       -1.06689   0.00000  -0.00027   0.00044   0.00016  -1.06673
   D84        3.08833   0.00001  -0.00034   0.00051   0.00018   3.08851
   D85        1.06084   0.00000  -0.00027   0.00041   0.00013   1.06097
   D86        1.06001   0.00000  -0.00030   0.00043   0.00014   1.06014
   D87       -1.06795   0.00000  -0.00036   0.00051   0.00015  -1.06781
   D88       -3.09545   0.00000  -0.00030   0.00040   0.00011  -3.09534
   D89        3.13930   0.00000  -0.00028   0.00039   0.00010   3.13940
   D90        1.01133   0.00000  -0.00034   0.00046   0.00012   1.01145
   D91       -1.01616   0.00000  -0.00028   0.00036   0.00007  -1.01608
   D92        0.05857  -0.00001   0.00126  -0.00107   0.00018   0.05875
   D93       -3.08330   0.00000   0.00098  -0.00072   0.00024  -3.08306
   D94        2.18790  -0.00001   0.00126  -0.00108   0.00018   2.18808
   D95       -0.95398   0.00000   0.00098  -0.00073   0.00025  -0.95373
   D96       -2.07018  -0.00001   0.00128  -0.00109   0.00019  -2.07000
   D97        1.07112   0.00000   0.00100  -0.00074   0.00025   1.07138
   D98       -3.14005   0.00000   0.00002   0.00007   0.00008  -3.13997
   D99        0.01411   0.00001  -0.00039   0.00027  -0.00012   0.01399
   D100       0.00179  -0.00001   0.00026  -0.00023   0.00002   0.00181
   D101      -3.12724   0.00000  -0.00015  -0.00003  -0.00017  -3.12741
   D102       3.14022  -0.00001   0.00016  -0.00029  -0.00012   3.14010
   D103      -0.00180   0.00000   0.00014  -0.00004   0.00010  -0.00170
   D104      -0.00159   0.00000  -0.00006  -0.00002  -0.00007  -0.00167
   D105       3.13957   0.00000  -0.00008   0.00023   0.00015   3.13972
   D106      -0.00136   0.00001  -0.00036   0.00039   0.00003  -0.00132
   D107       3.11083   0.00000   0.00016   0.00045   0.00062   3.11145
   D108       3.12854   0.00000   0.00001   0.00021   0.00022   3.12875
   D109      -0.04246   0.00000   0.00054   0.00026   0.00080  -0.04166
   D110       0.00081   0.00001  -0.00017   0.00027   0.00010   0.00091
   D111      -3.14042   0.00001   0.00001   0.00035   0.00036  -3.14006
   D112      -3.14035   0.00000  -0.00015   0.00002  -0.00013  -3.14048
   D113       0.00160   0.00000   0.00003   0.00011   0.00013   0.00173
   D114       0.00032  -0.00001   0.00032  -0.00040  -0.00008   0.00024
   D115      -3.10733   0.00000  -0.00030  -0.00048  -0.00078  -3.10811
   D116       3.14154  -0.00001   0.00014  -0.00049  -0.00035   3.14119
   D117       0.03389   0.00000  -0.00048  -0.00056  -0.00105   0.03284
   D118      -1.17243   0.00000  -0.00076   0.00037  -0.00040  -1.17283
   D119       1.01955  -0.00002  -0.00123   0.00029  -0.00096   1.01858
   D120       3.10336   0.00005  -0.00010   0.00219   0.00208   3.10544
   D121       1.93114   0.00000  -0.00008   0.00044   0.00037   1.93151
   D122      -2.16007  -0.00003  -0.00054   0.00036  -0.00019  -2.16026
   D123      -0.07625   0.00005   0.00059   0.00226   0.00285  -0.07340
   D124      -0.50239   0.00001   0.00191   0.00332   0.00522  -0.49717
   D125       2.48020   0.00000   0.00167   0.00354   0.00520   2.48540
   D126      -2.57138   0.00001   0.00231   0.00282   0.00512  -2.56625
   D127       0.41121   0.00000   0.00208   0.00303   0.00510   0.41632
   D128       1.57748  -0.00001   0.00164   0.00227   0.00392   1.58140
   D129      -1.72312  -0.00002   0.00140   0.00249   0.00390  -1.71922
         Item               Value     Threshold  Converged?
 Maximum Force            0.000090     0.000450     YES
 RMS     Force            0.000019     0.000300     YES
 Maximum Displacement     0.018321     0.001800     NO 
 RMS     Displacement     0.003191     0.001200     NO 
 Predicted change in Energy=-5.755480D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384199   -2.648140    3.075850
      2          6           0       -3.254764   -3.154608    1.612418
      3          6           0       -2.002589   -2.659829    0.945940
      4          6           0       -1.778987   -1.648655    0.025873
      5          7           0       -0.723722   -3.147123    1.256166
      6          6           0        0.213806   -2.449193    0.554281
      7          7           0       -0.394833   -1.516942   -0.208091
      8          6           0       -2.046034    4.208519    2.700645
      9          6           0       -2.452961    4.128261    1.203482
     10          6           0       -1.451743    3.378877    0.367857
     11          6           0       -1.316735    2.029592    0.087171
     12          7           0       -0.355329    3.983901   -0.264251
     13          6           0        0.395020    3.031980   -0.890362
     14          7           0       -0.163845    1.818801   -0.696066
     15          6           0        5.226609    0.279522    2.435484
     16          6           0        5.699261   -0.027902    0.998497
     17          6           0        4.561347   -0.128601    0.018634
     18          6           0        3.197197    0.062477    0.163769
     19          7           0        4.730237   -0.467278   -1.333919
     20          6           0        3.517066   -0.477466   -1.958536
     21          7           0        2.552332   -0.157651   -1.072324
     22         30           0        0.525238   -0.020840   -1.246538
     23          1           0       -4.315843   -3.019463    3.515411
     24          1           0       -3.402979   -1.552793    3.116060
     25          1           0       -2.557703   -3.001042    3.705651
     26          1           0       -4.117398   -2.814353    1.029480
     27          1           0       -3.282563   -4.252528    1.596842
     28          1           0       -2.511451   -1.040014   -0.479986
     29          1           0       -0.530625   -3.908293    1.898639
     30          1           0        1.275277   -2.630591    0.609816
     31          1           0       -1.950272    3.207999    3.138263
     32          1           0       -2.810296    4.754061    3.264333
     33          1           0       -1.092766    4.734583    2.833409
     34          1           0       -3.424269    3.628138    1.118749
     35          1           0       -2.590941    5.141279    0.803020
     36          1           0       -1.952619    1.221121    0.407082
     37          1           0       -0.157615    4.979216   -0.261581
     38          1           0        1.296005    3.239694   -1.445267
     39          1           0        4.700888    1.240797    2.489199
     40          1           0        4.564884   -0.507149    2.818474
     41          1           0        6.090337    0.339565    3.104860
     42          1           0        6.267386   -0.969332    0.993661
     43          1           0        6.395863    0.755922    0.667348
     44          1           0        2.656678    0.346693    1.051903
     45          1           0        5.619580   -0.672683   -1.777785
     46          1           0        3.375355   -0.709386   -3.002119
     47          8           0       -0.069111   -0.336934   -3.216811
     48          1           0       -0.297359   -1.218122   -3.573536
     49          1           0       -0.278011    0.367221   -3.861628
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553994   0.000000
     3  C    2.538799   1.502312   0.000000
     4  C    3.588597   2.638737   1.385278   0.000000
     5  N    3.261652   2.556002   1.403280   2.207399   0.000000
     6  C    4.398128   3.694353   2.260568   2.211629   1.363344
     7  N    4.582596   3.765024   2.285357   1.409954   2.215786
     8  C    6.996087   7.540618   7.089082   6.444548   7.611866
     9  C    7.091725   7.338276   6.807888   5.934118   7.478252
    10  C    6.884224   6.891026   6.091271   5.049764   6.626295
    11  C    5.923494   5.740929   4.816488   3.707686   5.340093
    12  N    8.019619   7.930127   6.951056   5.816928   7.300608
    13  C    7.891584   7.606491   6.443387   5.241578   6.636301
    14  N    6.674697   6.294257   5.112269   3.892702   5.365172
    15  C    9.117417   9.187186   7.944799   7.655225   6.967003
    16  C    9.679374   9.504091   8.139305   7.713432   7.144973
    17  C    8.878420   8.531615   7.095933   6.520005   6.210871
    18  C    7.690412   7.353640   5.921192   5.263972   5.183481
    19  N    9.489272   8.925406   7.438815   6.753864   6.605738
    20  C    8.813871   8.110270   6.607971   5.775617   5.953626
    21  N    7.658478   7.064839   5.575087   4.710569   5.009126
    22  Zn   6.392921   5.681773   4.261588   3.094877   4.194887
    23  H    1.095014   2.183010   3.476012   4.526767   4.245446
    24  H    1.096245   2.201980   2.809990   3.492247   3.630360
    25  H    1.097399   2.211583   2.835592   3.997013   3.063463
    26  H    2.180100   1.095320   2.122092   2.798972   3.417478
    27  H    2.184458   1.098382   2.144457   3.392468   2.808140
    28  H    3.998966   3.066297   2.217207   1.078351   3.263451
    29  H    3.334171   2.840932   2.152434   3.189298   1.014611
    30  H    5.271844   4.669162   3.295184   3.260938   2.163462
    31  H    6.029462   6.671782   6.264218   5.770910   6.740497
    32  H    7.426807   8.091565   7.809808   7.248861   8.415179
    33  H    7.733954   8.270695   7.685549   7.007060   8.046439
    34  H    6.574459   6.802800   6.448998   5.634348   7.294930
    35  H    8.152917   8.361671   7.824569   6.882327   8.508200
    36  H    4.913544   4.721803   3.918500   2.900186   4.616566
    37  H    8.928933   8.902994   7.950915   6.829359   8.286218
    38  H    8.775613   8.422947   7.169586   5.959512   7.222774
    39  H    8.990919   9.131305   7.907789   7.510372   7.085239
    40  H    8.236383   8.343291   7.160455   7.024696   6.113888
    41  H    9.934488  10.087990   8.896783   8.680982   7.874393
    42  H   10.015338   9.789261   8.441122   8.132786   7.327160
    43  H   10.631939  10.455621   9.070775   8.545271   8.140575
    44  H    7.039714   6.893362   5.546095   4.970843   4.865756
    45  H   10.417688   9.818727   8.334559   7.677532   7.454206
    46  H    9.294732   8.439879   6.950805   6.051299   6.393590
    47  O    7.478573   6.434992   5.144188   3.893493   5.322894
    48  H    7.469127   6.276173   5.041031   3.916163   5.218128
    49  H    8.177371   7.157480   5.937164   4.629185   6.224234
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349350   0.000000
     8  C    7.351115   6.630846   0.000000
     9  C    7.127132   6.172256   1.553553   0.000000
    10  C    6.064257   5.041609   2.546250   1.504089   0.000000
    11  C    4.756077   3.676274   3.479920   2.634686   1.384767
    12  N    6.509885   5.501271   3.420460   2.564204   1.402761
    13  C    5.671252   4.667125   4.498701   3.700947   2.261412
    14  N    4.463380   3.379150   4.559718   3.765891   2.285705
    15  C    6.009410   6.466559   8.270348   8.677927   7.647318
    16  C    6.012503   6.388354   8.990782   9.152838   7.946113
    17  C    4.957134   5.151953   8.346333   8.290070   6.970051
    18  C    3.919389   3.941513   7.149607   7.038174   5.714264
    19  N    5.281234   5.351226   9.168349   8.896950   7.477020
    20  C    4.594941   4.409934   8.637969   8.176326   6.706158
    21  N    3.655915   3.358624   7.378597   6.971463   5.532971
    22  Zn   3.039217   2.040398   6.330811   5.664565   4.251211
    23  H    5.441619   5.612161   7.619685   7.739852   7.684329
    24  H    4.521878   4.483325   5.933514   6.069173   5.973384
    25  H    4.232840   4.711468   7.297233   7.556373   7.284736
    26  H    4.372469   4.131870   7.510265   7.141465   6.774921
    27  H    4.069834   4.368089   8.621874   8.430931   7.943592
    28  H    3.237673   2.186655   6.154683   5.435858   4.622598
    29  H    2.119067   3.189875   8.295921   8.292455   7.502972
    30  H    1.078290   2.167591   7.885182   7.741723   6.603702
    31  H    6.585137   5.995210   1.096230   2.200672   2.820085
    32  H    8.269005   7.564236   1.095197   2.183213   3.482294
    33  H    7.649065   6.987088   1.096854   2.207809   2.836503
    34  H    7.105503   6.116358   2.176871   1.095783   2.125284
    35  H    8.095910   7.083583   2.183562   1.098005   2.143175
    36  H    4.264537   3.209692   3.767453   3.055496   2.215474
    37  H    7.482302   6.500707   3.596510   2.852919   2.152218
    38  H    6.126401   5.197607   5.412617   4.675486   3.294982
    39  H    6.123221   6.391156   7.373808   7.821002   6.850281
    40  H    5.275413   5.897336   8.121308   8.564191   7.570107
    41  H    6.986862   7.515297   9.018466   9.537159   8.579719
    42  H    6.247309   6.791851   9.941674  10.103165   8.881639
    43  H    6.964437   7.214281   9.344535   9.484819   8.279765
    44  H    3.745962   3.791100   6.304565   6.358588   5.151813
    45  H    6.149546   6.272948  10.131343   9.854082   8.427486
    46  H    5.066588   4.761624   9.278942   8.663670   7.167392
    47  O    4.331607   3.248217   7.719175   6.720097   5.344976
    48  H    4.337707   3.380091   8.477714   7.486677   6.164380
    49  H    5.260639   4.112426   7.806722   6.673168   5.323181
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.206155   0.000000
    13  C    2.211438   1.364254   0.000000
    14  N    1.409627   2.216029   1.349772   0.000000
    15  C    7.168869   7.222813   6.479316   6.421292   0.000000
    16  C    7.368039   7.372052   6.408248   6.376353   1.543646
    17  C    6.262136   6.416105   5.307903   5.160486   2.539744
    18  C    4.924530   5.308598   4.216793   3.888522   3.053901
    19  N    6.694754   6.842526   5.588887   5.439215   3.874596
    20  C    5.816863   6.145717   4.817093   4.518383   4.775247
    21  N    4.593272   5.124443   3.854978   3.380171   4.432560
    22  Zn   3.062012   4.216424   3.076285   2.040131   5.979164
    23  H    6.800032   8.889242   8.844378   7.640970  10.154208
    24  H    5.134205   7.167262   7.176096   6.032573   8.848184
    25  H    6.319864   8.330666   8.138751   6.952449   8.542303
    26  H    5.674105   7.876748   7.630683   6.330419   9.942805
    27  H    6.753416   8.937065   8.530819   7.200338   9.677232
    28  H    3.342379   5.471300   5.019673   3.705505   8.373692
    29  H    6.257624   8.185080   7.536759   6.298144   7.139450
    30  H    5.358077   6.868359   5.923690   4.855254   5.235919
    31  H    3.331542   3.837052   4.664890   4.452333   7.783155
    32  H    4.443851   4.367026   5.522780   5.595016   9.235818
    33  H    3.861212   3.271519   4.356470   4.671389   7.742120
    34  H    2.839225   3.384915   4.356478   4.147001   9.369350
    35  H    3.437824   2.734329   4.028976   4.379145   9.349637
    36  H    1.077180   3.261131   3.236353   2.184918   7.519464
    37  H    3.188333   1.014766   2.119551   3.190147   7.638793
    38  H    3.261767   2.162301   1.078350   2.170576   6.266777
    39  H    6.527153   6.377416   5.759364   5.843427   1.096958
    40  H    6.963370   7.340383   6.608227   6.334265   1.097002
    41  H    8.174800   8.135030   7.459728   7.466591   1.094393
    42  H    8.205740   8.365238   7.351512   7.210382   2.172949
    43  H    7.838559   7.540976   6.604318   6.783685   2.172652
    44  H    4.421637   4.902420   4.012263   3.630131   2.919479
    45  H    7.674166   7.724901   6.465917   6.389493   4.337368
    46  H    6.249915   6.590968   5.228742   4.922962   5.828603
    47  O    4.251272   5.241101   4.120360   3.318181   7.770014
    48  H    4.998755   6.165692   5.073675   4.185757   8.298524
    49  H    4.408565   5.101712   4.047510   3.484380   8.364338
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505031   0.000000
    18  C    2.639178   1.385092   0.000000
    19  N    2.563634   1.404502   2.207695   0.000000
    20  C    3.702449   2.263058   2.213150   1.364563   0.000000
    21  N    3.769389   2.286302   1.411464   2.215304   1.348468
    22  Zn   5.640102   4.231129   3.022462   4.229534   3.109097
    23  H   10.751120   9.969405   8.785080  10.576446   9.888392
    24  H    9.468904   8.663306   7.408606   9.334337   8.648403
    25  H    9.183991   8.516213   7.419498   9.215817   8.680684
    26  H   10.204511   9.140880   7.907522   9.453838   8.524923
    27  H    9.943774   9.001358   7.915823   9.333940   8.551419
    28  H    8.403932   7.148690   5.849664   7.314320   6.232623
    29  H    7.394536   6.614278   5.716069   7.068711   6.559891
    30  H    5.147494   4.172255   3.338465   4.516058   4.032121
    31  H    8.577005   7.954004   6.725948   8.839529   8.333775
    32  H   10.020666   9.418921   8.228878  10.259919   9.730506
    33  H    8.495870   7.971356   6.881813   8.850613   8.448595
    34  H    9.829542   8.893448   7.580880   9.449020   8.631791
    35  H    9.771699   8.918639   7.726928   9.466893   8.746670
    36  H    7.775673   6.663663   5.284152   7.109314   6.196677
    37  H    7.807818   6.959664   5.967413   7.396303   6.793991
    38  H    6.003152   4.914354   4.037108   5.054502   4.360486
    39  H    2.197394   2.828146   3.009510   4.187435   4.912862
    40  H    2.197454   2.825317   3.040148   4.155875   4.890668
    41  H    2.173646   3.475885   4.134858   4.712072   5.738227
    42  H    1.099582   2.137305   3.343562   2.834169   4.064684
    43  H    1.099680   2.137442   3.311483   2.876734   4.087051
    44  H    3.066021   2.218404   1.077833   3.264099   3.237631
    45  H    2.851287   2.154763   3.190302   1.014958   2.119279
    46  H    4.676525   3.296793   3.263489   2.162687   1.078395
    47  O    7.151115   5.652668   4.717692   5.157132   3.803114
    48  H    7.634105   6.139852   5.274401   5.554852   4.207926
    49  H    7.713930   6.222673   5.326703   5.671706   4.328726
                   21         22         23         24         25
    21  N    0.000000
    22  Zn   2.039162   0.000000
    23  H    8.741230   7.423204   0.000000
    24  H    7.413145   6.067127   1.773111   0.000000
    25  H    7.551581   6.550596   1.768498   1.777508   0.000000
    26  H    7.480705   5.876907   2.502259   2.540815   3.103126
    27  H    7.611732   6.363281   2.503802   3.100176   2.557091
    28  H    5.174102   3.293599   4.810119   3.740229   4.622481
    29  H    5.691973   5.110702   4.210919   3.909080   2.863118
    30  H    3.252061   3.289287   6.313028   5.415624   4.940967
    31  H    7.023538   5.981641   6.672290   4.977549   6.264431
    32  H    8.466952   7.367049   7.921956   6.336377   7.771756
    33  H    7.243993   6.471317   8.424879   6.704333   7.921284
    34  H    7.406265   5.874370   7.122464   5.552635   7.168614
    35  H    7.618978   6.368574   8.770979   7.128826   8.644291
    36  H    4.938040   3.227491   5.764467   4.139650   5.391970
    37  H    5.864172   5.141690   9.774221   8.037909   9.229511
    38  H    3.641345   3.356286   9.761056   8.115053   8.962690
    39  H    4.388210   5.743127  10.025186   8.594752   8.494710
    40  H    4.394408   5.751483   9.255525   8.041690   7.598541
    41  H    5.496687   7.073534  10.942586   9.680093   9.290275
    42  H    4.327672   6.236216  11.070997   9.917710   9.453302
    43  H    4.316689   6.223388  11.709212  10.360679  10.174105
    44  H    2.185770   3.156097   8.125018   6.677442   6.740881
    45  H    3.189191   5.163278  11.499475  10.301984  10.117178
    46  H    2.169307   3.417504  10.342591   9.170020   9.243758
    47  O    3.391598   2.082101   8.399613   7.259355   7.823748
    48  H    3.937183   2.743187   8.345431   7.382924   7.827805
    49  H    4.008310   2.763059   9.066114   7.882893   8.591036
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.757042   0.000000
    28  H    2.829458   3.902317   0.000000
    29  H    3.849296   2.789757   4.220018   0.000000
    30  H    5.412100   4.937490   4.249342   2.560247   0.000000
    31  H    6.738852   7.733722   5.608232   7.361636   7.133466
    32  H    7.998999   9.171816   6.905110   9.060816   8.847115
    33  H    8.330006   9.332335   6.807145   8.711435   8.049707
    34  H    6.480285   7.896427   5.018051   8.110437   7.843241
    35  H    8.103915   9.452625   6.313542   9.345589   8.682565
    36  H    4.621547   5.757179   2.492371   5.527901   5.029522
    37  H    8.836653   9.921902   6.466790   9.153878   7.792411
    38  H    8.490040   9.292529   5.808992   8.100123   6.219649
    39  H    9.815151   9.731825   8.126254   7.364144   5.500412
    40  H    9.160006   8.780813   7.825491   6.195005   4.495408
    41  H   10.883577  10.545743   9.420463   7.958417   6.183193
    42  H   10.547469  10.116557   8.901944   7.461195   5.275251
    43  H   11.108855  10.937114   9.158712   8.440806   6.139396
    44  H    7.475347   7.531559   5.565896   5.383379   3.311787
    45  H   10.357423  10.171113   8.242140   7.861951   5.329823
    46  H    8.765046   8.833583   6.412875   7.036129   4.598634
    47  O    6.368455   6.987804   3.734910   6.255831   4.659540
    48  H    6.190994   6.697154   3.808409   6.102141   4.687077
    49  H    6.984715   7.756566   4.289996   7.178057   5.602980
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.773652   0.000000
    33  H    1.777276   1.770871   0.000000
    34  H    2.535275   2.499639   3.098416   0.000000
    35  H    3.098610   2.501223   2.555857   1.756051   0.000000
    36  H    3.377431   4.623976   4.355551   2.909632   3.991474
    37  H    4.231993   4.418086   3.242424   3.794964   2.660961
    38  H    5.616766   6.429257   5.123279   5.385727   4.876389
    39  H    6.966284   8.328370   6.774323   8.578794   8.439652
    40  H    7.506787   9.070413   7.712651   9.155120   9.336628
    41  H    8.537004   9.936522   8.425369  10.260949  10.184278
    42  H    9.464635  10.968933   9.491636  10.727561  10.763172
    43  H    9.043012  10.367391   8.752207  10.241503  10.000620
    44  H    5.810676   7.362577   6.040337   6.910157   7.112489
    45  H    9.824962  11.222090   9.775338  10.424883  10.386306
    46  H    9.022888  10.362430   9.146272   9.057073   9.181833
    47  O    7.516135   8.685480   7.960736   6.765794   7.247723
    48  H    8.207979   9.420099   8.781590   7.435143   8.053368
    49  H    7.737245   8.742777   8.034998   6.733252   7.064009
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.218107   0.000000
    38  H    4.249634   2.557354   0.000000
    39  H    6.971711   6.719198   5.573943   0.000000
    40  H    7.160976   7.866952   6.550106   1.783881   0.000000
    41  H    8.529026   8.479163   7.218035   1.766869   1.768035
    42  H    8.527053   8.845422   6.955494   3.094385   2.538123
    43  H    8.365483   7.851572   6.053166   2.535189   3.094378
    44  H    4.735614   5.577253   4.056691   2.654060   2.736982
    45  H    8.105451   8.223066   5.840425   4.765769   4.718621
    46  H    6.613382   7.235511   4.726809   5.976188   5.944341
    47  O    4.371240   6.082982   4.218315   7.602676   7.611015
    48  H    4.953293   7.028198   5.190420   8.233196   8.062549
    49  H    4.664263   5.851951   4.070311   8.116993   8.297103
                   41         42         43         44         45
    41  H    0.000000
    42  H    2.490325   0.000000
    43  H    2.491619   1.760537   0.000000
    44  H    4.000587   3.843505   3.781118   0.000000
    45  H    5.008641   2.861568   2.936360   4.221973   0.000000
    46  H    6.765103   4.939400   4.973488   4.250518   2.556733
    47  O    8.852117   7.634081   7.620821   5.110694   5.877476
    48  H    9.371768   8.001067   8.165854   5.706985   6.207446
    49  H    9.438675   8.258476   8.074856   5.723252   6.340771
                   46         47         48         49
    46  H    0.000000
    47  O    3.471190   0.000000
    48  H    3.751555   0.977671   0.000000
    49  H    3.904475   0.977375   1.611422   0.000000
 Stoichiometry    C15H26N6OZn(2+)
 Framework group  C1[X(C15H26N6OZn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.373911   -3.014480    1.900522
      2          6           0       -3.906416   -3.433064    0.478857
      3          6           0       -2.547228   -2.889038    0.141832
      4          6           0       -2.143847   -1.823700   -0.646415
      5          7           0       -1.361072   -3.382421    0.706458
      6          6           0       -0.304778   -2.636294    0.274898
      7          7           0       -0.745824   -1.666314   -0.552969
      8          6           0       -3.135748    3.863890    2.217089
      9          6           0       -3.192337    3.868025    0.664572
     10          6           0       -2.012194    3.177794    0.037574
     11          6           0       -1.787856    1.848540   -0.279188
     12          7           0       -0.814876    3.828483   -0.295250
     13          6           0        0.078063    2.921573   -0.786538
     14          7           0       -0.483590    1.694214   -0.791165
     15          6           0        4.093092    0.021361    3.390764
     16          6           0        4.884540   -0.197061    2.083575
     17          6           0        3.999681   -0.250110    0.867299
     18          6           0        2.634141   -0.079886    0.709809
     19          7           0        4.476906   -0.507356   -0.428351
     20          6           0        3.436577   -0.491557   -1.311244
     21          7           0        2.289935   -0.232783   -0.650477
     22         30           0        0.352004   -0.103829   -1.271744
     23          1           0       -5.372393   -3.419134    2.096341
     24          1           0       -4.425215   -1.923587    1.995776
     25          1           0       -3.703418   -3.396436    2.680799
     26          1           0       -4.622409   -3.066799   -0.264737
     27          1           0       -3.905983   -4.528381    0.396859
     28          1           0       -2.756327   -1.192899   -1.270754
     29          1           0       -1.301410   -4.178242    1.332992
     30          1           0        0.720459   -2.811290    0.559460
     31          1           0       -3.119410    2.840302    2.609159
     32          1           0       -4.019266    4.368677    2.622110
     33          1           0       -2.248788    4.389627    2.591244
     34          1           0       -4.108276    3.365208    0.334465
     35          1           0       -3.258454    4.901539    0.299754
     36          1           0       -2.461722    1.017129   -0.156800
     37          1           0       -0.644667    4.823628   -0.192953
     38          1           0        1.076299    3.169403   -1.110490
     39          1           0        3.547939    0.973165    3.376868
     40          1           0        3.379342   -0.792216    3.569837
     41          1           0        4.781890    0.049628    4.240737
     42          1           0        5.459524   -1.131550    2.155707
     43          1           0        5.620617    0.610940    1.962661
     44          1           0        1.901002    0.146970    1.466623
     45          1           0        5.447763   -0.678533   -0.669750
     46          1           0        3.539213   -0.663091   -2.370950
     47          8           0        0.224834   -0.309009   -3.339804
     48          1           0        0.102319   -1.169725   -3.787017
     49          1           0        0.151557    0.429897   -3.975344
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1980708      0.1526619      0.1181294
 Standard basis: LANL2DZ (5D, 7F)
 There are   270 symmetry adapted cartesian basis functions of A   symmetry.
 There are   268 symmetry adapted basis functions of A   symmetry.
   268 basis functions,   693 primitive gaussians,   270 cartesian basis functions
    88 alpha electrons       88 beta electrons
       nuclear repulsion energy      2015.8263906944 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12814 LenP2D=   49858.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   268 RedAO= T EigKep=  1.61D-03  NBF=   268
 NBsUse=   268 1.00D-06 EigRej= -1.00D+00 NBFU=   268
 Initial guess from the checkpoint file:  "crystal_high_re_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000629    0.000041    0.000097 Ang=   0.07 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1056.09090134     A.U. after    8 cycles
            NFock=  8  Conv=0.46D-08     -V/T= 1.9603
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12814 LenP2D=   49858.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000014746   -0.000006686   -0.000031669
      3        6           0.000011830    0.000009930   -0.000000768
      4        6           0.000010818   -0.000013980    0.000026697
      5        7          -0.000000644   -0.000004521    0.000003963
      6        6           0.000034014    0.000007918   -0.000004846
      7        7          -0.000069302    0.000012694   -0.000005585
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000020282   -0.000052017    0.000009257
     10        6          -0.000039720    0.000000657    0.000043978
     11        6           0.000001972   -0.000004788   -0.000043271
     12        7           0.000020466   -0.000011666   -0.000026302
     13        6           0.000033012    0.000009205    0.000043820
     14        7          -0.000020017    0.000013457    0.000043197
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000007382    0.000011225   -0.000002397
     17        6          -0.000042237    0.000043152    0.000038562
     18        6           0.000048952   -0.000057375   -0.000026809
     19        7           0.000032524   -0.000016586   -0.000017215
     20        6          -0.000031705   -0.000000091   -0.000020579
     21        7           0.000015514    0.000022688    0.000034326
     22       30          -0.000018136    0.000027677   -0.000008452
     23        1          -0.000003242    0.000001283    0.000004895
     24        1          -0.000004574    0.000003759   -0.000001389
     25        1          -0.000003278   -0.000001179   -0.000006538
     26        1          -0.000000260   -0.000007255    0.000001286
     27        1           0.000007088    0.000006752    0.000005730
     28        1          -0.000002355   -0.000000904   -0.000006282
     29        1          -0.000000909   -0.000002554   -0.000002292
     30        1          -0.000001711   -0.000002747   -0.000005723
     31        1           0.000009535   -0.000028895    0.000011725
     32        1           0.000000808   -0.000002871   -0.000019525
     33        1           0.000020480   -0.000012228    0.000013899
     34        1          -0.000012126    0.000011259   -0.000006401
     35        1          -0.000005857    0.000018476   -0.000017887
     36        1           0.000004077    0.000010438    0.000011881
     37        1          -0.000006706    0.000002264   -0.000000066
     38        1          -0.000010591    0.000001572   -0.000014026
     39        1          -0.000009035    0.000009617    0.000005548
     40        1          -0.000004365    0.000000866    0.000006397
     41        1          -0.000003988    0.000002321   -0.000000063
     42        1           0.000004022   -0.000014530   -0.000003581
     43        1           0.000005865   -0.000005488   -0.000002119
     44        1          -0.000002136    0.000003933   -0.000010177
     45        1           0.000001048    0.000003442    0.000002408
     46        1          -0.000010145   -0.000000956    0.000004093
     47        8           0.000056252   -0.000000895    0.000003642
     48        1           0.000000233    0.000000208    0.000001835
     49        1          -0.000021556   -0.000026134   -0.000018501
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000069302 RMS     0.000018788

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000059271 RMS     0.000013126
 Search for a local minimum.
 Step number  48 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   34   39   40   41   43
                                                     44   45   46   47   48
 DE= -6.90D-07 DEPred=-5.76D-07 R= 1.20D+00
 Trust test= 1.20D+00 RLast= 1.95D-02 DXMaxT set to 9.40D-01
 ITU=  0  1  1  0  1  1 -1  0  0  0  0  0  0 -1  1  1  0  1  0  0
 ITU=  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00021   0.00056   0.00165   0.00188   0.00219
     Eigenvalues ---    0.00232   0.00246   0.00258   0.00562   0.00890
     Eigenvalues ---    0.01239   0.01289   0.01430   0.01477   0.01656
     Eigenvalues ---    0.01814   0.01848   0.01867   0.01902   0.01990
     Eigenvalues ---    0.02034   0.02045   0.02192   0.02220   0.02365
     Eigenvalues ---    0.02595   0.03124   0.03449   0.04047   0.04071
     Eigenvalues ---    0.04183   0.04335   0.04651   0.04739   0.04890
     Eigenvalues ---    0.05293   0.05310   0.05327   0.05359   0.05377
     Eigenvalues ---    0.05439   0.05545   0.05553   0.05581   0.05686
     Eigenvalues ---    0.06944   0.07560   0.09139   0.09384   0.09400
     Eigenvalues ---    0.09684   0.11104   0.11394   0.11731   0.12301
     Eigenvalues ---    0.12793   0.12901   0.12982   0.14658   0.15559
     Eigenvalues ---    0.15901   0.15969   0.15986   0.15997   0.15997
     Eigenvalues ---    0.15999   0.16000   0.16002   0.16005   0.16012
     Eigenvalues ---    0.16014   0.16023   0.16040   0.16052   0.16117
     Eigenvalues ---    0.16130   0.16384   0.16653   0.19537   0.20749
     Eigenvalues ---    0.21933   0.22691   0.22825   0.23016   0.23276
     Eigenvalues ---    0.23548   0.23946   0.24386   0.24912   0.25250
     Eigenvalues ---    0.26663   0.27439   0.27495   0.28193   0.31865
     Eigenvalues ---    0.32179   0.32425   0.33689   0.33721   0.33763
     Eigenvalues ---    0.33827   0.33849   0.33943   0.33997   0.34052
     Eigenvalues ---    0.34073   0.34130   0.34179   0.34237   0.34264
     Eigenvalues ---    0.34422   0.35741   0.36122   0.36194   0.36310
     Eigenvalues ---    0.36348   0.36389   0.36831   0.38494   0.39777
     Eigenvalues ---    0.40644   0.42605   0.43082   0.43486   0.44864
     Eigenvalues ---    0.45431   0.45534   0.45584   0.45759   0.46271
     Eigenvalues ---    0.48268   0.49485   0.49900   0.52225   0.53110
     Eigenvalues ---    0.54515   0.55146   0.570501000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    48   47   46   45   44
 RFO step:  Lambda=-1.37056855D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.50898   -0.42766   -0.12020    0.02236    0.01652
 Iteration  1 RMS(Cart)=  0.00274330 RMS(Int)=  0.00000171
 Iteration  2 RMS(Cart)=  0.00000286 RMS(Int)=  0.00000030
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000030
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39521  -0.00001   0.00000   0.00000   0.00000  -6.39521
    Y1       -5.00426  -0.00001   0.00000   0.00000   0.00000  -5.00426
    Z1        5.81251  -0.00002   0.00000   0.00000   0.00000   5.81251
    X8       -3.86644   0.00001   0.00000   0.00000   0.00000  -3.86644
    Y8        7.95295  -0.00004   0.00000   0.00000   0.00000   7.95295
    Z8        5.10348   0.00002   0.00000   0.00000   0.00000   5.10348
   X15        9.87686  -0.00001   0.00000   0.00000   0.00000   9.87686
   Y15        0.52822   0.00001   0.00000   0.00000   0.00000   0.52822
   Z15        4.60240   0.00001   0.00000   0.00000   0.00000   4.60240
    R1        2.93662   0.00002   0.00001   0.00004   0.00005   2.93667
    R2        2.06928   0.00000  -0.00001   0.00000   0.00000   2.06927
    R3        2.07160   0.00000   0.00000   0.00000   0.00000   2.07161
    R4        2.07378  -0.00001   0.00000  -0.00001  -0.00001   2.07377
    R5        2.83896   0.00000   0.00002  -0.00002   0.00000   2.83896
    R6        2.06986   0.00000   0.00000  -0.00001  -0.00001   2.06985
    R7        2.07564  -0.00001   0.00000  -0.00002  -0.00002   2.07562
    R8        2.61780  -0.00001   0.00000  -0.00001  -0.00001   2.61779
    R9        2.65182   0.00000  -0.00001   0.00004   0.00003   2.65185
   R10        2.66443  -0.00001   0.00002  -0.00004  -0.00002   2.66440
   R11        2.03779   0.00000   0.00000   0.00001   0.00001   2.03780
   R12        2.57635   0.00000   0.00001  -0.00003  -0.00002   2.57632
   R13        1.91734   0.00000   0.00000   0.00000   0.00000   1.91734
   R14        2.54990   0.00000   0.00000   0.00005   0.00005   2.54995
   R15        2.03767   0.00000   0.00000   0.00000   0.00000   2.03767
   R16        3.85579   0.00000   0.00009   0.00004   0.00014   3.85593
   R17        2.93579  -0.00001  -0.00005  -0.00005  -0.00011   2.93569
   R18        2.07157   0.00003  -0.00008   0.00005  -0.00003   2.07155
   R19        2.06962  -0.00001   0.00002  -0.00002   0.00000   2.06962
   R20        2.07275   0.00001  -0.00004   0.00000  -0.00003   2.07272
   R21        2.84232  -0.00004  -0.00004   0.00000  -0.00005   2.84227
   R22        2.07073   0.00001  -0.00005   0.00001  -0.00004   2.07069
   R23        2.07493   0.00002  -0.00006   0.00005  -0.00001   2.07492
   R24        2.61683  -0.00001  -0.00005   0.00002  -0.00003   2.61680
   R25        2.65083   0.00002  -0.00001   0.00003   0.00002   2.65086
   R26        2.66381  -0.00001  -0.00001   0.00001   0.00000   2.66381
   R27        2.03558  -0.00001  -0.00002  -0.00001  -0.00003   2.03554
   R28        2.57807  -0.00002  -0.00001  -0.00005  -0.00007   2.57800
   R29        1.91763   0.00000  -0.00001  -0.00001  -0.00002   1.91761
   R30        2.55070   0.00000  -0.00001   0.00001   0.00001   2.55071
   R31        2.03779   0.00000  -0.00002   0.00000  -0.00002   2.03777
   R32        3.85529   0.00000  -0.00022  -0.00009  -0.00031   3.85498
   R33        2.91707   0.00000  -0.00004  -0.00002  -0.00006   2.91701
   R34        2.07295   0.00001  -0.00005   0.00001  -0.00004   2.07291
   R35        2.07303   0.00000  -0.00003   0.00000  -0.00002   2.07301
   R36        2.06810   0.00000   0.00000   0.00000   0.00000   2.06810
   R37        2.84410  -0.00001  -0.00003   0.00000  -0.00002   2.84407
   R38        2.07791   0.00001  -0.00002   0.00001  -0.00001   2.07790
   R39        2.07809   0.00000  -0.00003  -0.00001  -0.00004   2.07805
   R40        2.61744  -0.00004  -0.00002  -0.00003  -0.00005   2.61740
   R41        2.65412   0.00003  -0.00004   0.00007   0.00003   2.65416
   R42        2.66728  -0.00003   0.00003  -0.00005  -0.00002   2.66726
   R43        2.03681  -0.00001   0.00000  -0.00001  -0.00001   2.03679
   R44        2.57865   0.00002  -0.00003   0.00002  -0.00001   2.57864
   R45        1.91799   0.00000   0.00000   0.00000  -0.00001   1.91799
   R46        2.54824  -0.00001   0.00001   0.00001   0.00002   2.54826
   R47        2.03787   0.00000   0.00000  -0.00001   0.00000   2.03787
   R48        3.85346   0.00000   0.00007   0.00003   0.00009   3.85355
   R49        3.93460   0.00001   0.00009   0.00013   0.00022   3.93482
   R50        1.84753   0.00000  -0.00001  -0.00001  -0.00002   1.84751
   R51        1.84697   0.00000  -0.00004   0.00000  -0.00003   1.84694
    A1        1.91598   0.00001   0.00000   0.00002   0.00002   1.91601
    A2        1.94080   0.00000   0.00000  -0.00003  -0.00004   1.94076
    A3        1.95295  -0.00001  -0.00001  -0.00004  -0.00005   1.95290
    A4        1.88549   0.00000   0.00001   0.00000   0.00000   1.88550
    A5        1.87690   0.00000   0.00001   0.00003   0.00004   1.87695
    A6        1.88932   0.00000   0.00000   0.00002   0.00002   1.88935
    A7        1.96045  -0.00002  -0.00004  -0.00007  -0.00011   1.96034
    A8        1.91171   0.00000  -0.00001   0.00002   0.00001   1.91172
    A9        1.91455   0.00000   0.00000   0.00000  -0.00001   1.91454
   A10        1.89443   0.00001   0.00002   0.00010   0.00012   1.89456
   A11        1.92198   0.00000   0.00006  -0.00008  -0.00002   1.92196
   A12        1.85775   0.00000  -0.00003   0.00004   0.00001   1.85776
   A13        2.30446  -0.00001  -0.00001   0.00008   0.00007   2.30452
   A14        2.14976   0.00000   0.00002  -0.00011  -0.00009   2.14967
   A15        1.82679   0.00001  -0.00003   0.00004   0.00001   1.82679
   A16        1.91438   0.00000   0.00004  -0.00004   0.00001   1.91438
   A17        2.23182   0.00000  -0.00002   0.00003   0.00001   2.23183
   A18        2.13678   0.00000  -0.00002   0.00000  -0.00002   2.13677
   A19        1.91253   0.00000   0.00002  -0.00003  -0.00001   1.91252
   A20        2.18211   0.00000  -0.00001  -0.00001  -0.00002   2.18209
   A21        2.18851   0.00000  -0.00001   0.00004   0.00003   2.18854
   A22        1.91174  -0.00001   0.00001  -0.00001   0.00000   1.91174
   A23        2.17039   0.00001   0.00000   0.00003   0.00003   2.17042
   A24        2.20105   0.00000  -0.00001  -0.00002  -0.00003   2.20102
   A25        1.85930   0.00001  -0.00004   0.00003   0.00000   1.85929
   A26        2.20884   0.00005  -0.00004   0.00067   0.00063   2.20947
   A27        2.20277  -0.00006  -0.00001  -0.00069  -0.00070   2.20208
   A28        1.93954   0.00000  -0.00002   0.00004   0.00002   1.93956
   A29        1.91660  -0.00002  -0.00005  -0.00004  -0.00009   1.91652
   A30        1.94880   0.00002   0.00009   0.00004   0.00013   1.94893
   A31        1.88612   0.00001   0.00002   0.00000   0.00002   1.88614
   A32        1.88967  -0.00002   0.00003  -0.00007  -0.00004   1.88963
   A33        1.88102   0.00001  -0.00009   0.00004  -0.00005   1.88097
   A34        1.96794  -0.00002   0.00008   0.00010   0.00018   1.96812
   A35        1.90739   0.00001   0.00004   0.00004   0.00007   1.90747
   A36        1.91424   0.00001   0.00003  -0.00006  -0.00002   1.91422
   A37        1.89620   0.00001  -0.00028   0.00016  -0.00011   1.89609
   A38        1.91845  -0.00001   0.00005  -0.00015  -0.00009   1.91836
   A39        1.85614  -0.00001   0.00006  -0.00010  -0.00004   1.85610
   A40        2.29558   0.00002  -0.00015   0.00013  -0.00001   2.29557
   A41        2.16006  -0.00002   0.00012  -0.00005   0.00007   2.16013
   A42        1.82628   0.00000   0.00003  -0.00007  -0.00004   1.82625
   A43        1.91566   0.00000   0.00003  -0.00001   0.00001   1.91567
   A44        2.23136  -0.00001   0.00002  -0.00006  -0.00004   2.23132
   A45        2.13600   0.00001  -0.00005   0.00007   0.00003   2.13603
   A46        1.91320   0.00000  -0.00007   0.00011   0.00005   1.91324
   A47        2.18235  -0.00001   0.00008  -0.00010  -0.00002   2.18234
   A48        2.18760   0.00000  -0.00001  -0.00002  -0.00003   2.18757
   A49        1.91066  -0.00001   0.00007  -0.00010  -0.00003   1.91063
   A50        2.16676   0.00000  -0.00005   0.00009   0.00004   2.16679
   A51        2.20576   0.00000  -0.00002   0.00001  -0.00001   2.20575
   A52        1.85898   0.00001  -0.00006   0.00007   0.00001   1.85899
   A53        2.16640   0.00000  -0.00004   0.00029   0.00025   2.16666
   A54        2.25465  -0.00001   0.00008  -0.00035  -0.00027   2.25438
   A55        1.94642   0.00001   0.00001   0.00000   0.00002   1.94643
   A56        1.94645   0.00001  -0.00001   0.00003   0.00002   1.94647
   A57        1.91628   0.00000  -0.00002   0.00004   0.00002   1.91630
   A58        1.89887  -0.00001   0.00000  -0.00003  -0.00003   1.89884
   A59        1.87571   0.00000   0.00004  -0.00001   0.00002   1.87573
   A60        1.87746   0.00000  -0.00002  -0.00002  -0.00004   1.87742
   A61        1.96914  -0.00002   0.00002  -0.00003  -0.00001   1.96913
   A62        1.91007   0.00001  -0.00001   0.00001   0.00000   1.91007
   A63        1.90957   0.00000   0.00002   0.00003   0.00004   1.90961
   A64        1.90762   0.00000  -0.00003  -0.00003  -0.00005   1.90757
   A65        1.90771   0.00001  -0.00002   0.00004   0.00002   1.90773
   A66        1.85630   0.00000   0.00002  -0.00002   0.00001   1.85631
   A67        2.30123   0.00000   0.00005   0.00001   0.00007   2.30129
   A68        2.15579   0.00000  -0.00005  -0.00003  -0.00008   2.15571
   A69        1.82617   0.00000   0.00000   0.00001   0.00001   1.82618
   A70        1.91420   0.00002   0.00000   0.00001   0.00001   1.91421
   A71        2.23524   0.00000  -0.00002   0.00004   0.00003   2.23527
   A72        2.13368  -0.00002   0.00002  -0.00006  -0.00004   2.13364
   A73        1.91315  -0.00002   0.00003  -0.00005  -0.00002   1.91313
   A74        2.18379   0.00001  -0.00001   0.00001   0.00000   2.18378
   A75        2.18625   0.00001  -0.00002   0.00004   0.00003   2.18628
   A76        1.91076  -0.00001  -0.00001   0.00002   0.00001   1.91077
   A77        2.16687   0.00001   0.00001   0.00006   0.00007   2.16694
   A78        2.20555  -0.00001   0.00000  -0.00007  -0.00007   2.20547
   A79        1.86050   0.00001  -0.00002   0.00001  -0.00001   1.86049
   A80        2.11593   0.00004   0.00029   0.00022   0.00051   2.11644
   A81        2.30630  -0.00004  -0.00026  -0.00024  -0.00050   2.30580
   A82        1.95148  -0.00002  -0.00013   0.00009  -0.00004   1.95144
   A83        1.93433   0.00002  -0.00001  -0.00021  -0.00022   1.93412
   A84        1.81478  -0.00001  -0.00068  -0.00024  -0.00092   1.81386
   A85        1.95327   0.00000  -0.00020  -0.00011  -0.00032   1.95295
   A86        1.87110   0.00006   0.00141   0.00109   0.00249   1.87359
   A87        1.93310  -0.00005  -0.00037  -0.00060  -0.00097   1.93213
   A88        2.15167  -0.00002  -0.00001  -0.00032  -0.00033   2.15134
   A89        2.18456   0.00004  -0.00003   0.00037   0.00034   2.18490
   A90        1.93771  -0.00002   0.00003  -0.00011  -0.00007   1.93764
    D1        3.12643   0.00000  -0.00015   0.00033   0.00018   3.12662
    D2        1.01991   0.00000  -0.00014   0.00024   0.00010   1.02001
    D3       -1.01315   0.00000  -0.00010   0.00018   0.00008  -1.01307
    D4        1.04094   0.00000  -0.00016   0.00034   0.00019   1.04112
    D5       -1.06559   0.00000  -0.00015   0.00025   0.00010  -1.06549
    D6       -3.09865   0.00000  -0.00011   0.00019   0.00009  -3.09856
    D7       -1.07426   0.00000  -0.00014   0.00036   0.00022  -1.07404
    D8        3.10240   0.00000  -0.00013   0.00027   0.00013   3.10254
    D9        1.06935   0.00000  -0.00009   0.00021   0.00012   1.06946
   D10       -1.78591   0.00000   0.00100   0.00119   0.00219  -1.78372
   D11        1.27331   0.00000   0.00054   0.00128   0.00182   1.27513
   D12        0.33054   0.00000   0.00097   0.00125   0.00222   0.33276
   D13       -2.89342   0.00000   0.00051   0.00133   0.00184  -2.89158
   D14        2.35786   0.00001   0.00098   0.00130   0.00229   2.36015
   D15       -0.86610   0.00001   0.00052   0.00139   0.00191  -0.86419
   D16        3.06136   0.00000  -0.00033  -0.00001  -0.00034   3.06102
   D17       -0.10219   0.00000  -0.00049   0.00009  -0.00039  -0.10258
   D18       -0.00899   0.00000   0.00007  -0.00007  -0.00001  -0.00900
   D19        3.11065   0.00000  -0.00009   0.00003  -0.00006   3.11058
   D20       -3.07352   0.00000   0.00027  -0.00005   0.00022  -3.07330
   D21        0.07703   0.00000   0.00043   0.00000   0.00044   0.07747
   D22        0.00486   0.00000  -0.00008   0.00002  -0.00006   0.00480
   D23       -3.12777   0.00000   0.00008   0.00007   0.00015  -3.12761
   D24        0.00994   0.00000  -0.00003   0.00010   0.00007   0.01002
   D25       -2.97145   0.00001   0.00051   0.00009   0.00059  -2.97086
   D26       -3.11112   0.00000   0.00012   0.00001   0.00013  -3.11099
   D27        0.19067   0.00001   0.00065  -0.00001   0.00064   0.19132
   D28        0.00122   0.00000   0.00007   0.00004   0.00011   0.00134
   D29       -3.13697   0.00001  -0.00004   0.00006   0.00001  -3.13695
   D30        3.13381   0.00000  -0.00009  -0.00001  -0.00010   3.13371
   D31       -0.00438   0.00000  -0.00020   0.00000  -0.00020  -0.00458
   D32       -0.00672   0.00000  -0.00002  -0.00009  -0.00011  -0.00683
   D33        2.97539   0.00000  -0.00056   0.00009  -0.00047   2.97492
   D34        3.13140  -0.00001   0.00009  -0.00010  -0.00001   3.13138
   D35       -0.16968   0.00000  -0.00045   0.00008  -0.00037  -0.17005
   D36        0.81143   0.00002  -0.00024  -0.00024  -0.00048   0.81095
   D37        3.00385   0.00002  -0.00061  -0.00047  -0.00109   3.00276
   D38       -1.20161  -0.00004  -0.00145  -0.00142  -0.00287  -1.20448
   D39       -2.13948   0.00002   0.00040  -0.00036   0.00004  -2.13944
   D40        0.05294   0.00001   0.00003  -0.00059  -0.00057   0.05237
   D41        2.13066  -0.00004  -0.00081  -0.00154  -0.00235   2.12832
   D42       -1.04664  -0.00001   0.00038  -0.00102  -0.00064  -1.04728
   D43        1.06405   0.00000   0.00011  -0.00072  -0.00061   1.06344
   D44        3.09252   0.00000   0.00022  -0.00085  -0.00063   3.09189
   D45       -3.13253  -0.00001   0.00039  -0.00101  -0.00062  -3.13315
   D46       -1.02183   0.00000   0.00012  -0.00071  -0.00059  -1.02243
   D47        1.00663   0.00000   0.00024  -0.00085  -0.00061   1.00602
   D48        1.06524  -0.00001   0.00047  -0.00105  -0.00058   1.06466
   D49       -3.10725   0.00000   0.00020  -0.00076  -0.00055  -3.10780
   D50       -1.07879   0.00000   0.00032  -0.00089  -0.00057  -1.07936
   D51        1.51821   0.00000   0.00382  -0.00084   0.00298   1.52118
   D52       -1.56075   0.00000   0.00363  -0.00114   0.00249  -1.55826
   D53       -0.59886  -0.00001   0.00391  -0.00107   0.00284  -0.59601
   D54        2.60538  -0.00001   0.00372  -0.00136   0.00235   2.60773
   D55       -2.62330   0.00000   0.00396  -0.00096   0.00301  -2.62029
   D56        0.58093   0.00000   0.00377  -0.00125   0.00252   0.58345
   D57       -3.08646   0.00000  -0.00020  -0.00019  -0.00039  -3.08686
   D58        0.03574   0.00000  -0.00008  -0.00048  -0.00056   0.03518
   D59        0.00132   0.00000  -0.00004   0.00007   0.00003   0.00135
   D60        3.12352   0.00000   0.00009  -0.00022  -0.00014   3.12339
   D61        3.09243   0.00000   0.00018   0.00014   0.00032   3.09275
   D62       -0.05806   0.00000   0.00022   0.00015   0.00037  -0.05768
   D63       -0.00071   0.00000   0.00004  -0.00010  -0.00006  -0.00077
   D64        3.13199   0.00000   0.00008  -0.00009   0.00000   3.13199
   D65       -0.00146   0.00000   0.00002  -0.00001   0.00001  -0.00145
   D66        3.06170   0.00000  -0.00027   0.00010  -0.00017   3.06153
   D67       -3.12492   0.00001  -0.00010   0.00026   0.00017  -3.12476
   D68       -0.06177   0.00001  -0.00038   0.00037  -0.00001  -0.06178
   D69       -0.00018   0.00000  -0.00003   0.00010   0.00007  -0.00011
   D70       -3.13643  -0.00001   0.00010  -0.00026  -0.00017  -3.13660
   D71       -3.13285   0.00000  -0.00007   0.00008   0.00001  -3.13284
   D72        0.01409  -0.00001   0.00006  -0.00028  -0.00022   0.01386
   D73        0.00098   0.00000   0.00001  -0.00006  -0.00005   0.00094
   D74       -3.05683   0.00000   0.00032  -0.00021   0.00011  -3.05672
   D75        3.13709   0.00001  -0.00012   0.00032   0.00020   3.13728
   D76        0.07927   0.00001   0.00019   0.00016   0.00035   0.07962
   D77       -0.21785  -0.00001  -0.00051  -0.00090  -0.00141  -0.21926
   D78       -2.39981  -0.00002  -0.00024  -0.00061  -0.00085  -2.40066
   D79        1.76045   0.00000  -0.00059  -0.00052  -0.00111   1.75935
   D80        2.82668  -0.00001  -0.00087  -0.00073  -0.00161   2.82507
   D81        0.64472  -0.00002  -0.00061  -0.00044  -0.00105   0.64367
   D82       -1.47821   0.00000  -0.00095  -0.00035  -0.00130  -1.47951
   D83       -1.06673   0.00000   0.00010   0.00006   0.00015  -1.06657
   D84        3.08851   0.00000   0.00013   0.00011   0.00023   3.08874
   D85        1.06097   0.00000   0.00009   0.00011   0.00020   1.06117
   D86        1.06014   0.00000   0.00010   0.00004   0.00013   1.06028
   D87       -1.06781   0.00000   0.00012   0.00009   0.00021  -1.06760
   D88       -3.09534   0.00000   0.00009   0.00009   0.00018  -3.09516
   D89        3.13940   0.00000   0.00006   0.00005   0.00011   3.13951
   D90        1.01145   0.00000   0.00008   0.00010   0.00018   1.01163
   D91       -1.01608   0.00000   0.00005   0.00010   0.00015  -1.01593
   D92        0.05875  -0.00001  -0.00051  -0.00079  -0.00130   0.05745
   D93       -3.08306   0.00000  -0.00043  -0.00066  -0.00109  -3.08415
   D94        2.18808  -0.00001  -0.00053  -0.00082  -0.00135   2.18673
   D95       -0.95373   0.00000  -0.00044  -0.00069  -0.00114  -0.95487
   D96       -2.07000  -0.00001  -0.00053  -0.00083  -0.00136  -2.07136
   D97        1.07138   0.00000  -0.00044  -0.00070  -0.00115   1.07023
   D98       -3.13997   0.00000   0.00007   0.00011   0.00018  -3.13979
   D99        0.01399   0.00000  -0.00001   0.00017   0.00016   0.01415
   D100       0.00181  -0.00001   0.00000   0.00000  -0.00001   0.00180
   D101      -3.12741   0.00000  -0.00009   0.00006  -0.00003  -3.12744
   D102       3.14010   0.00000  -0.00012   0.00000  -0.00012   3.13998
   D103      -0.00170   0.00000   0.00002  -0.00020  -0.00018  -0.00188
   D104      -0.00167   0.00001  -0.00005   0.00010   0.00005  -0.00162
   D105       3.13972   0.00000   0.00009  -0.00010  -0.00001   3.13971
   D106      -0.00132   0.00001   0.00006  -0.00010  -0.00004  -0.00136
   D107       3.11145   0.00000   0.00034  -0.00027   0.00007   3.11152
   D108       3.12875   0.00000   0.00014  -0.00015  -0.00001   3.12874
   D109      -0.04166   0.00000   0.00042  -0.00032   0.00009  -0.04157
   D110       0.00091   0.00000   0.00010  -0.00017  -0.00007   0.00084
   D111      -3.14006   0.00000   0.00018  -0.00010   0.00008  -3.13998
   D112      -3.14048   0.00000  -0.00005   0.00004  -0.00001  -3.14049
   D113       0.00173   0.00000   0.00003   0.00011   0.00014   0.00188
   D114       0.00024   0.00000  -0.00010   0.00016   0.00007   0.00031
   D115      -3.10811   0.00000  -0.00043   0.00035  -0.00008  -3.10820
   D116       3.14119   0.00000  -0.00018   0.00009  -0.00009   3.14110
   D117       0.03284   0.00000  -0.00051   0.00027  -0.00024   0.03260
   D118      -1.17283   0.00000  -0.00003  -0.00120  -0.00123  -1.17406
   D119       1.01858  -0.00002  -0.00036  -0.00132  -0.00168   1.01690
   D120       3.10544   0.00003   0.00103  -0.00043   0.00061   3.10605
   D121       1.93151   0.00000   0.00034  -0.00141  -0.00107   1.93044
   D122      -2.16026  -0.00002   0.00001  -0.00154  -0.00153  -2.16179
   D123      -0.07340   0.00002   0.00140  -0.00064   0.00076  -0.07264
   D124      -0.49717   0.00000   0.00206   0.00223   0.00428  -0.49289
   D125       2.48540  -0.00001   0.00204   0.00174   0.00378   2.48918
   D126      -2.56625   0.00000   0.00190   0.00175   0.00365  -2.56260
   D127       0.41632   0.00000   0.00189   0.00127   0.00315   0.41947
   D128       1.58140  -0.00001   0.00147   0.00155   0.00302   1.58442
   D129      -1.71922  -0.00001   0.00146   0.00107   0.00252  -1.71670
         Item               Value     Threshold  Converged?
 Maximum Force            0.000060     0.000450     YES
 RMS     Force            0.000013     0.000300     YES
 Maximum Displacement     0.011848     0.001800     NO 
 RMS     Displacement     0.002743     0.001200     NO 
 Predicted change in Energy=-3.512753D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384199   -2.648140    3.075850
      2          6           0       -3.254885   -3.156822    1.613146
      3          6           0       -2.003191   -2.662204    0.945650
      4          6           0       -1.780065   -1.650826    0.025697
      5          7           0       -0.724170   -3.149750    1.254923
      6          6           0        0.212967   -2.451817    0.552545
      7          7           0       -0.396061   -1.519218   -0.209137
      8          6           0       -2.046034    4.208519    2.700645
      9          6           0       -2.452438    4.126647    1.203485
     10          6           0       -1.450782    3.376980    0.368685
     11          6           0       -1.316982    2.027857    0.086731
     12          7           0       -0.352871    3.981373   -0.261452
     13          6           0        0.397184    3.029282   -0.887577
     14          7           0       -0.163354    1.816553   -0.695276
     15          6           0        5.226609    0.279522    2.435484
     16          6           0        5.698856   -0.030939    0.999048
     17          6           0        4.560826   -0.131652    0.019341
     18          6           0        3.196806    0.060265    0.164353
     19          7           0        4.729511   -0.471585   -1.332941
     20          6           0        3.516319   -0.481609   -1.957507
     21          7           0        2.551772   -0.160571   -1.071515
     22         30           0        0.524776   -0.022948   -1.246804
     23          1           0       -4.315372   -3.019514    3.516361
     24          1           0       -3.403856   -1.552744    3.114298
     25          1           0       -2.557149   -2.999368    3.705846
     26          1           0       -4.117954   -2.818113    1.029958
     27          1           0       -3.281881   -4.254777    1.599311
     28          1           0       -2.512782   -1.041992   -0.479574
     29          1           0       -0.530782   -3.911193    1.896984
     30          1           0        1.274453   -2.633356    0.607292
     31          1           0       -1.950579    3.208499    3.139435
     32          1           0       -2.810467    4.754808    3.263375
     33          1           0       -1.092783    4.734605    2.833295
     34          1           0       -3.423480    3.626042    1.118849
     35          1           0       -2.590739    5.139225    0.802033
     36          1           0       -1.954137    1.219805    0.405110
     37          1           0       -0.154005    4.976445   -0.257492
     38          1           0        1.299013    3.236534   -1.441265
     39          1           0        4.702112    1.241530    2.487580
     40          1           0        4.563880   -0.505629    2.819818
     41          1           0        6.090398    0.339568    3.104778
     42          1           0        6.265584   -0.973210    0.995775
     43          1           0        6.396597    0.751294    0.666605
     44          1           0        2.656442    0.345501    1.052245
     45          1           0        5.618736   -0.677824   -1.776649
     46          1           0        3.374362   -0.714397   -3.000862
     47          8           0       -0.067004   -0.342023   -3.217494
     48          1           0       -0.297366   -1.223476   -3.572175
     49          1           0       -0.272900    0.360951   -3.864534
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554021   0.000000
     3  C    2.538726   1.502310   0.000000
     4  C    3.587661   2.638771   1.385274   0.000000
     5  N    3.262383   2.555952   1.403298   2.207416   0.000000
     6  C    4.398319   3.694307   2.260564   2.211636   1.363331
     7  N    4.581983   3.765015   2.285348   1.409941   2.215799
     8  C    6.996087   7.542694   7.091451   6.446550   7.614563
     9  C    7.090251   7.338983   6.808583   5.934515   7.479005
    10  C    6.882507   6.891592   6.091780   5.050237   6.626582
    11  C    5.922259   5.741629   4.817187   3.708218   5.340760
    12  N    8.017292   7.930298   6.951098   5.817302   7.300012
    13  C    7.889279   7.606518   6.443255   5.241936   6.635374
    14  N    6.672984   6.294509   5.112426   3.893106   5.364882
    15  C    9.117417   9.188061   7.946280   7.656815   6.968889
    16  C    9.678054   9.503565   8.139283   7.713994   7.144769
    17  C    8.876845   8.530956   7.095637   6.520340   6.210215
    18  C    7.689077   7.353433   5.921337   5.264628   5.183396
    19  N    9.487208   8.924153   7.437746   6.753598   6.603957
    20  C    8.811679   8.108978   6.606686   5.775106   5.951507
    21  N    7.656656   7.064148   5.574478   4.710578   5.007924
    22  Zn   6.391952   5.682105   4.261824   3.095406   4.194687
    23  H    1.095013   2.183052   3.475976   4.526127   4.245915
    24  H    1.096247   2.201980   2.809946   3.490812   3.631587
    25  H    1.097392   2.211566   2.835354   3.995738   3.064221
    26  H    2.180129   1.095318   2.122178   2.799433   3.417362
    27  H    2.184472   1.098373   2.144437   3.392974   2.807414
    28  H    3.997514   3.066382   2.217213   1.078356   3.263473
    29  H    3.335718   2.840841   2.152440   3.189308   1.014612
    30  H    5.272289   4.669118   3.295189   3.260936   2.163466
    31  H    6.029886   6.674435   6.267424   5.773861   6.744093
    32  H    7.427515   8.094113   7.812529   7.250961   8.418347
    33  H    7.733973   8.272731   7.687967   7.009186   8.049236
    34  H    6.572424   6.802941   6.448973   5.633927   7.294940
    35  H    8.151249   8.362021   7.824840   6.882200   8.508601
    36  H    4.913138   4.722941   3.919769   2.900824   4.618227
    37  H    8.926344   8.903077   7.950849   6.829713   8.285381
    38  H    8.773038   8.422733   7.169172   5.959781   7.221311
    39  H    8.992442   9.133671   7.910611   7.513003   7.088535
    40  H    8.235767   8.343739   7.161686   7.025968   6.115861
    41  H    9.934547  10.088808   8.898239   8.682546   7.876272
    42  H   10.012513   9.787168   8.439660   8.132201   7.325378
    43  H   10.631302  10.455641   9.071178   8.546271   8.140614
    44  H    7.038906   6.893814   5.547056   4.972094   4.866868
    45  H   10.415456   9.817194   8.333214   7.677073   7.452068
    46  H    9.292143   8.438094   6.948884   6.050213   6.390666
    47  O    7.478511   6.435896   5.144301   3.894333   5.321439
    48  H    7.466889   6.274735   5.038901   3.914806   5.214745
    49  H    8.179470   7.160443   5.938960   4.631705   6.223947
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349376   0.000000
     8  C    7.353740   6.632964   0.000000
     9  C    7.127713   6.172518   1.553498   0.000000
    10  C    6.064382   5.041732   2.546334   1.504064   0.000000
    11  C    4.756596   3.676598   3.481285   2.634638   1.384750
    12  N    6.509123   5.501008   3.419417   2.564240   1.402773
    13  C    5.670126   4.666730   4.498361   3.700959   2.261430
    14  N    4.462920   3.379031   4.560511   3.765864   2.285698
    15  C    6.011845   6.468687   8.270348   8.676748   7.645486
    16  C    6.012902   6.389265   8.991760   9.152645   7.945350
    17  C    4.956950   5.152502   8.347279   8.289824   6.969359
    18  C    3.919763   3.942456   7.150396   7.037700   5.713355
    19  N    5.279730   5.350884   9.169580   8.897055   7.476831
    20  C    4.592844   4.409098   8.639181   8.176427   6.706114
    21  N    3.654776   3.358473   7.379564   6.971225   5.532529
    22  Zn   3.038797   2.040470   6.332198   5.664527   4.251134
    23  H    5.441722   5.611704   7.619696   7.738705   7.683025
    24  H    4.522424   4.482541   5.933544   6.067280   5.971186
    25  H    4.232808   4.710439   7.295568   7.553336   7.281381
    26  H    4.372525   4.132187   7.513828   7.143791   6.777187
    27  H    4.069441   4.368263   8.623667   8.431662   7.944248
    28  H    3.237681   2.186638   6.156258   5.436098   4.623278
    29  H    2.119070   3.189897   8.298891   8.293406   7.503304
    30  H    1.078289   2.167598   7.887903   7.742274   6.603634
    31  H    6.588786   5.998396   1.096216   2.200627   2.820503
    32  H    8.271952   7.566445   1.095196   2.183098   3.482296
    33  H    7.651893   6.989429   1.096836   2.207840   2.836479
    34  H    7.105267   6.115759   2.176859   1.095760   2.125162
    35  H    8.096105   7.083356   2.183494   1.098000   2.143082
    36  H    4.266015   3.210474   3.769660   3.055394   2.215422
    37  H    7.481303   6.500351   3.594448   2.852964   2.152212
    38  H    6.124713   5.196979   5.411979   4.675510   3.294999
    39  H    6.126793   6.394168   7.374679   7.820510   6.848939
    40  H    5.278126   5.899402   8.119628   8.561497   7.566958
    41  H    6.989272   7.517398   9.018516   9.536086   8.577964
    42  H    6.246352   6.791720   9.941825  10.102257   8.880298
    43  H    6.964927   7.215425   9.347071   9.486131   8.280359
    44  H    3.747700   3.792893   6.305030   6.357719   5.150379
    45  H    6.147726   6.272386  10.132680   9.854339   8.427454
    46  H    5.063570   4.759995   9.280246   8.663939   7.167651
    47  O    4.329296   3.247195   7.723235   6.723419   5.348505
    48  H    4.333887   3.377459   8.480134   7.488330   6.166436
    49  H    5.259118   4.112436   7.813409   6.679496   5.329538
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.206120   0.000000
    13  C    2.211446   1.364218   0.000000
    14  N    1.409625   2.215979   1.349775   0.000000
    15  C    7.168815   7.218570   6.475127   6.419955   0.000000
    16  C    7.368375   7.369593   6.405625   6.375693   1.543616
    17  C    6.262320   6.414065   5.305650   5.159850   2.539700
    18  C    4.924604   5.306279   4.214203   3.887697   3.053885
    19  N    6.694980   6.841602   5.587797   5.438963   3.874571
    20  C    5.816969   6.145359   4.816649   4.518270   4.775227
    21  N    4.593257   5.123363   3.853732   3.379717   4.432547
    22  Zn   3.062057   4.216132   3.075944   2.039968   5.979797
    23  H    6.799166   8.887391   8.842556   7.639679  10.153884
    24  H    5.132436   7.164541   7.173414   6.030412   8.848894
    25  H    6.317357   8.326406   8.134633   6.949333   8.541185
    26  H    5.676138   7.878870   7.632525   6.332095   9.944432
    27  H    6.754273   8.937320   8.530981   7.200791   9.677472
    28  H    3.342845   5.472384   5.020920   3.706430   8.375091
    29  H    6.258390   8.184320   7.535589   6.297769   7.141403
    30  H    5.358491   6.867135   5.921968   4.854448   5.238959
    31  H    3.333820   3.836149   4.664862   4.453840   7.783732
    32  H    4.444977   4.366049   5.522397   5.595665   9.236243
    33  H    3.862689   3.269907   4.355803   4.672225   7.742140
    34  H    2.838449   3.385281   4.356528   4.146531   9.367858
    35  H    3.437255   2.734900   4.029184   4.378845   9.348573
    36  H    1.077162   3.261075   3.236349   2.184917   7.521281
    37  H    3.188288   1.014757   2.119495   3.190088   7.633100
    38  H    3.261764   2.162282   1.078341   2.170568   6.260919
    39  H    6.527777   6.373128   5.755011   5.842429   1.096937
    40  H    6.962245   7.334974   6.603161   6.332074   1.096989
    41  H    8.174852   8.130803   7.455612   7.465340   1.094391
    42  H    8.205369   8.362563   7.348815   7.209277   2.172918
    43  H    7.839973   7.539895   6.602854   6.783985   2.172641
    44  H    4.421610   4.899115   4.008721   3.628922   2.919497
    45  H    7.674444   7.724249   6.465114   6.389355   4.337320
    46  H    6.249952   6.591425   5.229215   4.923095   5.828598
    47  O    4.254020   5.245156   4.124279   3.321192   7.769480
    48  H    4.999838   6.168826   5.076949   4.187634   8.298510
    49  H    4.413749   5.108429   4.053551   3.489265   8.363101
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505019   0.000000
    18  C    2.639183   1.385067   0.000000
    19  N    2.563586   1.404520   2.207699   0.000000
    20  C    3.702404   2.263050   2.213144   1.364558   0.000000
    21  N    3.769373   2.286285   1.411455   2.215315   1.348480
    22  Zn   5.640481   4.231387   3.022918   4.229479   3.108826
    23  H   10.749568   9.967738   8.783725  10.574384   9.886333
    24  H    9.468344   8.662241   7.407612   9.332657   8.646349
    25  H    9.181500   8.513500   7.416976   9.212735   8.677540
    26  H   10.204855   9.141097   7.908227   9.453419   8.524454
    27  H    9.942573   9.000251   7.915307   9.332365   8.550045
    28  H    8.404734   7.149375   5.850556   7.314670   6.232846
    29  H    7.393988   6.613240   5.715716   7.066400   6.557299
    30  H    5.147950   4.171865   3.338747   4.513888   4.029165
    31  H    8.578407   7.955500   6.727411   8.841310   8.335628
    32  H   10.021932   9.420043   8.229824  10.261217   9.731695
    33  H    8.497131   7.972584   6.882826   8.852177   8.450119
    34  H    9.828778   8.892599   7.579843   9.448443   8.631198
    35  H    9.771734   8.918499   7.726458   9.467067   8.746713
    36  H    7.777237   6.664833   5.285330   7.110047   6.196988
    37  H    7.804407   6.956933   5.964454   7.395022   6.793503
    38  H    5.999177   4.910954   4.033399   5.052741   4.359764
    39  H    2.197363   2.828037   3.009771   4.187111   4.912649
    40  H    2.197431   2.825339   3.039839   4.156200   4.890889
    41  H    2.173632   3.475854   4.134850   4.712041   5.738201
    42  H    1.099576   2.137251   3.343162   2.834443   4.064727
    43  H    1.099658   2.137428   3.311864   2.876247   4.086811
    44  H    3.066075   2.218388   1.077825   3.264101   3.237609
    45  H    2.851206   2.154776   3.190299   1.014955   2.119285
    46  H    4.676502   3.296804   3.263466   2.162718   1.078393
    47  O    7.149905   5.651386   4.717115   5.155083   3.800954
    48  H    7.633669   6.139470   5.274359   5.554187   4.207339
    49  H    7.711672   6.220294   5.325524   5.667998   4.324909
                   21         22         23         24         25
    21  N    0.000000
    22  Zn   2.039211   0.000000
    23  H    8.739556   7.422546   0.000000
    24  H    7.411388   6.065776   1.773114   0.000000
    25  H    7.548710   6.548747   1.768519   1.777517   0.000000
    26  H    7.480907   5.878056   2.502347   2.540781   3.103119
    27  H    7.611001   6.363913   2.503809   3.100168   2.557103
    28  H    5.174650   3.294518   4.809098   3.737753   4.620718
    29  H    5.690456   5.110388   4.211959   3.911354   2.865235
    30  H    3.250323   3.288453   6.313315   5.416583   4.941273
    31  H    7.025233   5.984039   6.672516   4.978160   6.263096
    32  H    8.467930   7.368346   7.922679   6.337156   7.770921
    33  H    7.245211   6.472868   8.424846   6.704534   7.919600
    34  H    7.405388   5.873685   7.120882   5.549957   7.165134
    35  H    7.618625   6.368061   8.769661   7.126722   8.641178
    36  H    4.938530   3.227734   5.764300   4.138649   5.390724
    37  H    5.862832   5.141343   9.772119   8.034974   9.224790
    38  H    3.639567   3.355813   9.758972   8.112171   8.958193
    39  H    4.388280   5.744099  10.026461   8.596945   8.495073
    40  H    4.394327   5.751935   9.254508   8.041641   7.596897
    41  H    5.496675   7.074167  10.942253   9.681002   9.289233
    42  H    4.327409   6.236107  11.067853   9.915749   9.449361
    43  H    4.316855   6.224056  11.708390  10.360920  10.172218
    44  H    2.185731   3.156800   8.124124   6.677021   6.738789
    45  H    3.189206   5.163141  11.497217  10.300195  10.113972
    46  H    2.169276   3.416864  10.340202   9.167456   9.240338
    47  O    3.390596   2.082217   8.400143   7.258927   7.822720
    48  H    3.937087   2.743088   8.343709   7.380218   7.824961
    49  H    4.006460   2.763363   9.068999   7.884745   8.591868
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.757039   0.000000
    28  H    2.830171   3.903237   0.000000
    29  H    3.848943   2.788405   4.220032   0.000000
    30  H    5.412101   4.936931   4.249337   2.560282   0.000000
    31  H    6.742956   7.735944   5.610701   7.365428   7.137216
    32  H    8.002925   9.174092   6.906604   9.064412   8.850216
    33  H    8.333501   9.334016   6.808860   8.714491   8.052686
    34  H    6.482078   7.896721   5.017457   8.110679   7.842980
    35  H    8.105773   9.453073   6.313164   9.346251   8.682779
    36  H    4.623562   5.758478   2.492083   5.529808   5.031056
    37  H    8.838866   9.922035   6.467978   9.152805   7.790855
    38  H    8.491716   9.292440   5.810372   8.098276   6.217138
    39  H    9.818296   9.733579   8.128541   7.367669   5.504459
    40  H    9.161083   8.780758   7.826418   6.197183   4.499202
    41  H   10.885141  10.545807   9.421836   7.960388   6.186198
    42  H   10.546218  10.113705   8.901747   7.458855   5.274315
    43  H   11.109837  10.936344   9.160057   8.440450   6.139685
    44  H    7.476724   7.531634   5.567089   5.384369   3.313830
    45  H   10.356690  10.169203   8.242367   7.859188   5.327296
    46  H    8.764013   8.831843   6.412696   7.032677   4.594649
    47  O    6.370405   6.989041   3.737378   6.253955   4.656039
    48  H    6.190266   6.696296   3.808567   6.098361   4.682555
    49  H    6.989059   7.759672   4.294563   7.177243   5.599769
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.773652   0.000000
    33  H    1.777227   1.770823   0.000000
    34  H    2.535063   2.499778   3.098449   0.000000
    35  H    3.098541   2.500852   2.556094   1.756004   0.000000
    36  H    3.381042   4.625930   4.357962   2.908327   3.990571
    37  H    4.229944   4.416154   3.239253   3.795704   2.662098
    38  H    5.616355   6.428579   5.122184   5.385893   4.876760
    39  H    6.967939   8.329695   6.775094   8.578144   8.439121
    40  H    7.505670   9.069175   7.710906   9.152154   9.334046
    41  H    8.537522   9.937047   8.425447  10.259566  10.183393
    42  H    9.465057  10.969362   9.492166  10.725961  10.762614
    43  H    9.045888  10.370215   8.755120  10.242198  10.002225
    44  H    5.811864   7.363299   6.040949   6.908823   7.111632
    45  H    9.826796  11.223493   9.777038  10.424435  10.386681
    46  H    9.024818  10.363637   9.147918   9.056604   9.182011
    47  O    7.520944   8.689416   7.964699   6.768703   7.250511
    48  H    8.211042   9.422330   8.784160   7.436136   8.054639
    49  H    7.744592   8.749418   8.041267   6.739516   7.069733
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.218039   0.000000
    38  H    4.249621   2.557317   0.000000
    39  H    6.974439   6.713187   5.567490   0.000000
    40  H    7.161877   7.860115   6.543697   1.783832   0.000000
    41  H    8.530977   8.473373   7.212232   1.766864   1.767998
    42  H    8.527720   8.841956   6.951829   3.094351   2.538023
    43  H    8.367953   7.849602   6.050198   2.535264   3.094355
    44  H    4.737154   5.573120   4.051948   2.654773   2.736248
    45  H    8.106138   8.222113   5.839066   4.765268   4.719098
    46  H    6.613220   7.236099   4.727501   5.975916   5.944649
    47  O    4.373081   6.087305   4.222211   7.602630   7.610584
    48  H    4.953111   7.031834   5.194313   8.233569   8.062542
    49  H    4.668410   5.858982   4.075797   8.116374   8.296142
                   41         42         43         44         45
    41  H    0.000000
    42  H    2.490376   0.000000
    43  H    2.491578   1.760520   0.000000
    44  H    4.000622   3.842928   3.781818   0.000000
    45  H    5.008581   2.862167   2.935462   4.221970   0.000000
    46  H    6.765097   4.939560   4.973175   4.250467   2.556805
    47  O    8.851513   7.632280   7.619692   5.110824   5.875069
    48  H    9.371677   8.000069   8.165544   5.707182   6.206602
    49  H    9.437337   8.255566   8.072533   5.723286   6.336379
                   46         47         48         49
    46  H    0.000000
    47  O    3.468225   0.000000
    48  H    3.750619   0.977662   0.000000
    49  H    3.899336   0.977358   1.611360   0.000000
 Stoichiometry    C15H26N6OZn(2+)
 Framework group  C1[X(C15H26N6OZn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.373133   -3.011314    1.903593
      2          6           0       -3.905753   -3.433527    0.482933
      3          6           0       -2.546941   -2.889604    0.144235
      4          6           0       -2.144331   -1.824799   -0.645119
      5          7           0       -1.360287   -3.382273    0.708481
      6          6           0       -0.304457   -2.636294    0.275572
      7          7           0       -0.746298   -1.667001   -0.552717
      8          6           0       -3.136789    3.867713    2.212912
      9          6           0       -3.192826    3.868590    0.660426
     10          6           0       -2.012250    3.177683    0.035049
     11          6           0       -1.788453    1.848378   -0.281807
     12          7           0       -0.814075    3.827607   -0.296232
     13          6           0        0.078827    2.920244   -0.786648
     14          7           0       -0.483690    1.693281   -0.792279
     15          6           0        4.093059    0.028334    3.390680
     16          6           0        4.884121   -0.194323    2.084006
     17          6           0        3.999135   -0.248914    0.867905
     18          6           0        2.633686   -0.078371    0.710183
     19          7           0        4.476202   -0.508670   -0.427320
     20          6           0        3.435839   -0.493917   -1.310183
     21          7           0        2.289329   -0.233516   -0.649799
     22         30           0        0.351688   -0.104855   -1.272193
     23          1           0       -5.371264   -3.416128    2.100860
     24          1           0       -4.425183   -1.920192    1.995787
     25          1           0       -3.702084   -3.390606    2.684682
     26          1           0       -4.622171   -3.069769   -0.261477
     27          1           0       -3.904639   -4.529057    0.403964
     28          1           0       -2.757357   -1.194663   -1.269601
     29          1           0       -1.300036   -4.177664    1.335506
     30          1           0        0.721020   -2.810815    0.559554
     31          1           0       -3.120757    2.844971    2.607159
     32          1           0       -4.020410    4.373492    2.616467
     33          1           0       -2.249962    4.394106    2.586405
     34          1           0       -4.108383    3.364698    0.330973
     35          1           0       -3.259294    4.901314    0.293458
     36          1           0       -2.463001    1.017415   -0.160302
     37          1           0       -0.643294    4.822599   -0.193481
     38          1           0        1.077557    3.167472   -1.109506
     39          1           0        3.549195    0.980816    3.374519
     40          1           0        3.378208   -0.783812    3.571768
     41          1           0        4.781922    0.057688    4.240560
     42          1           0        5.457657   -1.129527    2.158284
     43          1           0        5.621422    0.612240    1.961158
     44          1           0        1.900667    0.150123    1.466609
     45          1           0        5.446974   -0.680689   -0.668451
     46          1           0        3.538254   -0.667424   -2.369587
     47          8           0        0.227247   -0.315177   -3.340020
     48          1           0        0.102448   -1.176799   -3.784831
     49          1           0        0.157231    0.422017   -3.977885
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1980512      0.1526779      0.1181332
 Standard basis: LANL2DZ (5D, 7F)
 There are   270 symmetry adapted cartesian basis functions of A   symmetry.
 There are   268 symmetry adapted basis functions of A   symmetry.
   268 basis functions,   693 primitive gaussians,   270 cartesian basis functions
    88 alpha electrons       88 beta electrons
       nuclear repulsion energy      2015.8411446706 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12815 LenP2D=   49859.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   268 RedAO= T EigKep=  1.61D-03  NBF=   268
 NBsUse=   268 1.00D-06 EigRej= -1.00D+00 NBFU=   268
 Initial guess from the checkpoint file:  "crystal_high_re_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000534    0.000041   -0.000031 Ang=   0.06 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1056.09090186     A.U. after    8 cycles
            NFock=  8  Conv=0.48D-08     -V/T= 1.9603
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12815 LenP2D=   49859.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000016297   -0.000002800   -0.000026003
      3        6           0.000021428    0.000000365    0.000016791
      4        6           0.000010650   -0.000001619    0.000014839
      5        7          -0.000016978   -0.000009084   -0.000009317
      6        6           0.000026807    0.000027720   -0.000001865
      7        7          -0.000043866   -0.000010731    0.000000671
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000036220   -0.000032049   -0.000013076
     10        6          -0.000040122   -0.000017069    0.000021216
     11        6           0.000014326   -0.000012087   -0.000038222
     12        7           0.000016370    0.000021247   -0.000007009
     13        6           0.000013571   -0.000003719    0.000032472
     14        7          -0.000013734    0.000010250    0.000034866
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000015853    0.000006221   -0.000004501
     17        6          -0.000018030    0.000028548    0.000022078
     18        6           0.000020257   -0.000047579   -0.000021390
     19        7           0.000026170   -0.000008922   -0.000013553
     20        6          -0.000039664   -0.000012775   -0.000014342
     21        7           0.000027486    0.000031334    0.000012137
     22       30          -0.000019804   -0.000018024   -0.000001152
     23        1          -0.000004279    0.000000313    0.000002990
     24        1          -0.000003970    0.000003122   -0.000000649
     25        1          -0.000002046   -0.000001058   -0.000004512
     26        1           0.000000763   -0.000003531    0.000000710
     27        1           0.000003992    0.000003046    0.000004399
     28        1          -0.000001401   -0.000000956   -0.000001057
     29        1          -0.000000665   -0.000001420    0.000000016
     30        1          -0.000001461   -0.000003111   -0.000003066
     31        1           0.000010453   -0.000036265    0.000016541
     32        1           0.000001512   -0.000006790   -0.000012765
     33        1           0.000032711   -0.000001868    0.000008261
     34        1          -0.000022854    0.000005094   -0.000001310
     35        1          -0.000008772    0.000027705   -0.000019388
     36        1          -0.000006430    0.000000217    0.000007961
     37        1          -0.000006411    0.000010907   -0.000001758
     38        1          -0.000004493    0.000003697   -0.000013725
     39        1          -0.000012790    0.000022072    0.000004229
     40        1          -0.000010380   -0.000007319    0.000006911
     41        1          -0.000002204    0.000003226   -0.000000049
     42        1           0.000009539   -0.000017123   -0.000000953
     43        1           0.000013714    0.000004472   -0.000004769
     44        1          -0.000003096    0.000003429   -0.000005208
     45        1           0.000002601    0.000003299    0.000000611
     46        1          -0.000004122    0.000000672    0.000001714
     47        8           0.000056088    0.000039818    0.000026065
     48        1           0.000000882   -0.000016512    0.000012312
     49        1          -0.000024867   -0.000011151   -0.000037266
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000056088 RMS     0.000016867

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000058261 RMS     0.000011555
 Search for a local minimum.
 Step number  49 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   34   40   41   43   44
                                                     45   46   47   48   49
 DE= -5.19D-07 DEPred=-3.51D-07 R= 1.48D+00
 Trust test= 1.48D+00 RLast= 1.42D-02 DXMaxT set to 9.40D-01
 ITU=  0  0  1  1  0  1  1 -1  0  0  0  0  0  0 -1  1  1  0  1  0
 ITU=  0  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00022   0.00057   0.00155   0.00182   0.00209
     Eigenvalues ---    0.00231   0.00235   0.00249   0.00561   0.00881
     Eigenvalues ---    0.01226   0.01336   0.01429   0.01467   0.01674
     Eigenvalues ---    0.01779   0.01850   0.01866   0.01889   0.01973
     Eigenvalues ---    0.02014   0.02046   0.02069   0.02219   0.02296
     Eigenvalues ---    0.02466   0.03141   0.03430   0.04048   0.04074
     Eigenvalues ---    0.04175   0.04336   0.04597   0.04721   0.04900
     Eigenvalues ---    0.05295   0.05311   0.05329   0.05364   0.05375
     Eigenvalues ---    0.05431   0.05550   0.05566   0.05568   0.05848
     Eigenvalues ---    0.06944   0.07368   0.09164   0.09385   0.09398
     Eigenvalues ---    0.09684   0.11074   0.11448   0.11659   0.12627
     Eigenvalues ---    0.12846   0.12903   0.12976   0.14621   0.15540
     Eigenvalues ---    0.15902   0.15973   0.15986   0.15996   0.15998
     Eigenvalues ---    0.16000   0.16000   0.16002   0.16007   0.16012
     Eigenvalues ---    0.16015   0.16024   0.16034   0.16051   0.16110
     Eigenvalues ---    0.16130   0.16316   0.16512   0.19670   0.20851
     Eigenvalues ---    0.21931   0.22675   0.22843   0.23041   0.23238
     Eigenvalues ---    0.23544   0.23979   0.24364   0.24864   0.25264
     Eigenvalues ---    0.26804   0.27419   0.27608   0.28249   0.31889
     Eigenvalues ---    0.32187   0.32394   0.33700   0.33726   0.33766
     Eigenvalues ---    0.33813   0.33843   0.33940   0.33997   0.34068
     Eigenvalues ---    0.34073   0.34136   0.34166   0.34239   0.34263
     Eigenvalues ---    0.34429   0.35745   0.36088   0.36198   0.36313
     Eigenvalues ---    0.36348   0.36404   0.37031   0.38394   0.39536
     Eigenvalues ---    0.40057   0.42619   0.42962   0.43469   0.44869
     Eigenvalues ---    0.45434   0.45547   0.45612   0.45672   0.46302
     Eigenvalues ---    0.48298   0.49589   0.49928   0.52423   0.53123
     Eigenvalues ---    0.54609   0.55111   0.573181000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    49   48   47   46   45
 RFO step:  Lambda=-9.06520269D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    1.83393   -1.02301    0.08313    0.09501    0.01094
 Iteration  1 RMS(Cart)=  0.00187988 RMS(Int)=  0.00000173
 Iteration  2 RMS(Cart)=  0.00000245 RMS(Int)=  0.00000017
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000017
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39521  -0.00001   0.00000   0.00000   0.00000  -6.39521
    Y1       -5.00426   0.00000   0.00000   0.00000   0.00000  -5.00426
    Z1        5.81251  -0.00001   0.00000   0.00000   0.00000   5.81251
    X8       -3.86644   0.00002   0.00000   0.00000   0.00000  -3.86644
    Y8        7.95295  -0.00004   0.00000   0.00000   0.00000   7.95295
    Z8        5.10348   0.00000   0.00000   0.00000   0.00000   5.10348
   X15        9.87686  -0.00001   0.00000   0.00000   0.00000   9.87686
   Y15        0.52822   0.00001   0.00000   0.00000   0.00000   0.52822
   Z15        4.60240   0.00000   0.00000   0.00000   0.00000   4.60240
    R1        2.93667   0.00001   0.00005   0.00000   0.00005   2.93672
    R2        2.06927   0.00000   0.00000   0.00001   0.00001   2.06929
    R3        2.07161   0.00000   0.00000   0.00000   0.00000   2.07161
    R4        2.07377   0.00000  -0.00001   0.00000  -0.00002   2.07375
    R5        2.83896   0.00000   0.00000   0.00001   0.00001   2.83897
    R6        2.06985   0.00000  -0.00001  -0.00001  -0.00001   2.06984
    R7        2.07562   0.00000  -0.00002   0.00001  -0.00001   2.07562
    R8        2.61779  -0.00001  -0.00001   0.00000  -0.00001   2.61778
    R9        2.65185  -0.00001   0.00003  -0.00004  -0.00001   2.65183
   R10        2.66440  -0.00001  -0.00003   0.00000  -0.00003   2.66437
   R11        2.03780   0.00000   0.00001  -0.00001   0.00000   2.03780
   R12        2.57632   0.00001  -0.00002   0.00003   0.00001   2.57633
   R13        1.91734   0.00000   0.00000   0.00000   0.00000   1.91734
   R14        2.54995  -0.00001   0.00004  -0.00001   0.00003   2.54998
   R15        2.03767   0.00000   0.00000   0.00000   0.00000   2.03767
   R16        3.85593   0.00001   0.00007   0.00005   0.00012   3.85605
   R17        2.93569   0.00002  -0.00008   0.00008   0.00000   2.93568
   R18        2.07155   0.00004   0.00001   0.00005   0.00007   2.07161
   R19        2.06962  -0.00001  -0.00001   0.00000  -0.00002   2.06960
   R20        2.07272   0.00003  -0.00002   0.00005   0.00003   2.07275
   R21        2.84227  -0.00003  -0.00006   0.00001  -0.00005   2.84222
   R22        2.07069   0.00002  -0.00002   0.00003   0.00001   2.07070
   R23        2.07492   0.00003   0.00002   0.00004   0.00006   2.07498
   R24        2.61680   0.00000  -0.00001   0.00000  -0.00001   2.61678
   R25        2.65086   0.00001   0.00003   0.00001   0.00004   2.65090
   R26        2.66381  -0.00002  -0.00002  -0.00004  -0.00006   2.66375
   R27        2.03554   0.00001  -0.00003   0.00004   0.00001   2.03555
   R28        2.57800   0.00000  -0.00006   0.00001  -0.00005   2.57794
   R29        1.91761   0.00001  -0.00001   0.00002   0.00001   1.91762
   R30        2.55071   0.00001   0.00000   0.00002   0.00003   2.55073
   R31        2.03777   0.00000  -0.00001   0.00001   0.00000   2.03777
   R32        3.85498   0.00001  -0.00015  -0.00003  -0.00018   3.85480
   R33        2.91701   0.00001  -0.00004   0.00004   0.00000   2.91701
   R34        2.07291   0.00003  -0.00001   0.00005   0.00004   2.07295
   R35        2.07301   0.00001  -0.00002   0.00004   0.00002   2.07303
   R36        2.06810   0.00000   0.00000   0.00000   0.00000   2.06810
   R37        2.84407   0.00000  -0.00002   0.00000  -0.00002   2.84405
   R38        2.07790   0.00002   0.00000   0.00003   0.00004   2.07793
   R39        2.07805   0.00001  -0.00003   0.00004   0.00001   2.07806
   R40        2.61740  -0.00002  -0.00006  -0.00002  -0.00008   2.61732
   R41        2.65416   0.00002   0.00005   0.00001   0.00007   2.65423
   R42        2.66726  -0.00003  -0.00003  -0.00004  -0.00007   2.66719
   R43        2.03679   0.00000  -0.00001   0.00001  -0.00001   2.03679
   R44        2.57864   0.00003   0.00001   0.00003   0.00004   2.57868
   R45        1.91799   0.00000   0.00000   0.00000   0.00000   1.91799
   R46        2.54826  -0.00001   0.00001   0.00001   0.00001   2.54827
   R47        2.03787   0.00000   0.00000   0.00000   0.00000   2.03786
   R48        3.85355   0.00001   0.00002   0.00004   0.00006   3.85361
   R49        3.93482  -0.00001   0.00010   0.00003   0.00014   3.93496
   R50        1.84751   0.00001   0.00000   0.00003   0.00003   1.84754
   R51        1.84694   0.00002  -0.00002   0.00004   0.00001   1.84695
    A1        1.91601   0.00000   0.00003  -0.00001   0.00002   1.91603
    A2        1.94076   0.00000  -0.00003   0.00001  -0.00002   1.94075
    A3        1.95290   0.00000  -0.00004  -0.00001  -0.00005   1.95285
    A4        1.88550   0.00000  -0.00001  -0.00001  -0.00002   1.88548
    A5        1.87695   0.00000   0.00002   0.00001   0.00003   1.87698
    A6        1.88935   0.00000   0.00003   0.00001   0.00004   1.88938
    A7        1.96034  -0.00001  -0.00007   0.00002  -0.00005   1.96029
    A8        1.91172   0.00000   0.00002   0.00001   0.00003   1.91175
    A9        1.91454   0.00000  -0.00002  -0.00003  -0.00005   1.91450
   A10        1.89456   0.00000   0.00010  -0.00003   0.00007   1.89463
   A11        1.92196   0.00000  -0.00005   0.00003  -0.00002   1.92195
   A12        1.85776   0.00000   0.00002   0.00000   0.00002   1.85778
   A13        2.30452  -0.00001   0.00006  -0.00007  -0.00001   2.30451
   A14        2.14967   0.00001  -0.00008   0.00009   0.00001   2.14968
   A15        1.82679   0.00000   0.00001  -0.00001   0.00000   1.82679
   A16        1.91438   0.00000  -0.00001   0.00001   0.00001   1.91439
   A17        2.23183   0.00000   0.00002  -0.00003  -0.00001   2.23181
   A18        2.13677   0.00000  -0.00002   0.00002   0.00000   2.13677
   A19        1.91252   0.00000  -0.00001   0.00002   0.00001   1.91253
   A20        2.18209   0.00000  -0.00001   0.00000  -0.00001   2.18208
   A21        2.18854   0.00000   0.00003  -0.00003   0.00000   2.18854
   A22        1.91174  -0.00001   0.00000  -0.00002  -0.00002   1.91172
   A23        2.17042   0.00000   0.00002  -0.00001   0.00001   2.17043
   A24        2.20102   0.00000  -0.00002   0.00003   0.00001   2.20103
   A25        1.85929   0.00000   0.00001   0.00000   0.00001   1.85930
   A26        2.20947   0.00002   0.00056   0.00008   0.00064   2.21011
   A27        2.20208  -0.00003  -0.00060  -0.00001  -0.00060   2.20147
   A28        1.93956   0.00000   0.00001  -0.00003  -0.00002   1.93954
   A29        1.91652  -0.00001  -0.00008   0.00005  -0.00003   1.91649
   A30        1.94893   0.00001   0.00011  -0.00005   0.00006   1.94899
   A31        1.88614   0.00000   0.00001  -0.00002  -0.00001   1.88613
   A32        1.88963  -0.00001  -0.00007  -0.00005  -0.00011   1.88952
   A33        1.88097   0.00001   0.00001   0.00009   0.00011   1.88108
   A34        1.96812  -0.00003   0.00008  -0.00012  -0.00004   1.96808
   A35        1.90747   0.00000   0.00006  -0.00003   0.00003   1.90750
   A36        1.91422   0.00002  -0.00002   0.00004   0.00002   1.91424
   A37        1.89609   0.00002   0.00005   0.00013   0.00018   1.89627
   A38        1.91836   0.00000  -0.00011   0.00001  -0.00010   1.91826
   A39        1.85610  -0.00001  -0.00007  -0.00003  -0.00010   1.85600
   A40        2.29557   0.00003   0.00010   0.00007   0.00017   2.29573
   A41        2.16013  -0.00004  -0.00005  -0.00013  -0.00018   2.15995
   A42        1.82625   0.00001  -0.00004   0.00005   0.00001   1.82626
   A43        1.91567  -0.00001   0.00000  -0.00002  -0.00001   1.91566
   A44        2.23132  -0.00001  -0.00006   0.00003  -0.00003   2.23129
   A45        2.13603   0.00001   0.00005  -0.00001   0.00004   2.13607
   A46        1.91324  -0.00001   0.00005  -0.00006  -0.00002   1.91323
   A47        2.18234   0.00000  -0.00005   0.00001  -0.00004   2.18229
   A48        2.18757   0.00001   0.00000   0.00006   0.00006   2.18763
   A49        1.91063   0.00000  -0.00003   0.00003   0.00000   1.91063
   A50        2.16679   0.00000   0.00005  -0.00004   0.00001   2.16680
   A51        2.20575   0.00000  -0.00001   0.00001   0.00000   2.20575
   A52        1.85899   0.00001   0.00002   0.00000   0.00002   1.85901
   A53        2.16666   0.00000   0.00023  -0.00004   0.00018   2.16684
   A54        2.25438   0.00000  -0.00026   0.00002  -0.00024   2.25414
   A55        1.94643   0.00000   0.00002  -0.00002  -0.00001   1.94642
   A56        1.94647   0.00000   0.00003   0.00000   0.00002   1.94649
   A57        1.91630   0.00000   0.00002   0.00001   0.00004   1.91633
   A58        1.89884   0.00000  -0.00004   0.00000  -0.00004   1.89880
   A59        1.87573   0.00000  -0.00001   0.00001   0.00000   1.87573
   A60        1.87742   0.00000  -0.00002   0.00000  -0.00002   1.87740
   A61        1.96913  -0.00002  -0.00004  -0.00005  -0.00009   1.96904
   A62        1.91007   0.00001   0.00003  -0.00003   0.00000   1.91007
   A63        1.90961   0.00000   0.00002   0.00003   0.00005   1.90967
   A64        1.90757   0.00000  -0.00003   0.00003  -0.00001   1.90757
   A65        1.90773   0.00001   0.00003   0.00005   0.00007   1.90780
   A66        1.85631   0.00000   0.00000  -0.00001  -0.00002   1.85629
   A67        2.30129  -0.00001   0.00002  -0.00008  -0.00005   2.30124
   A68        2.15571   0.00002  -0.00003   0.00009   0.00006   2.15577
   A69        1.82618   0.00000   0.00001  -0.00001  -0.00001   1.82617
   A70        1.91421   0.00001   0.00002   0.00003   0.00005   1.91426
   A71        2.23527   0.00000   0.00003  -0.00002   0.00000   2.23527
   A72        2.13364  -0.00001  -0.00005   0.00000  -0.00005   2.13359
   A73        1.91313  -0.00001  -0.00003   0.00000  -0.00003   1.91309
   A74        2.18378   0.00001   0.00000   0.00000   0.00000   2.18378
   A75        2.18628   0.00001   0.00003   0.00000   0.00003   2.18631
   A76        1.91077  -0.00001   0.00000  -0.00002  -0.00002   1.91075
   A77        2.16694   0.00001   0.00007  -0.00001   0.00006   2.16700
   A78        2.20547   0.00000  -0.00007   0.00003  -0.00004   2.20543
   A79        1.86049   0.00001   0.00000   0.00001   0.00001   1.86050
   A80        2.11644   0.00002   0.00026   0.00011   0.00037   2.11681
   A81        2.30580  -0.00003  -0.00026  -0.00011  -0.00037   2.30543
   A82        1.95144  -0.00002   0.00001   0.00020   0.00021   1.95165
   A83        1.93412   0.00001  -0.00012   0.00009  -0.00003   1.93409
   A84        1.81386   0.00001  -0.00062   0.00000  -0.00062   1.81324
   A85        1.95295   0.00001  -0.00014   0.00012  -0.00002   1.95293
   A86        1.87359   0.00002   0.00148   0.00020   0.00168   1.87527
   A87        1.93213  -0.00004  -0.00060  -0.00065  -0.00125   1.93088
   A88        2.15134  -0.00005  -0.00055  -0.00018  -0.00073   2.15061
   A89        2.18490   0.00006   0.00063   0.00017   0.00080   2.18570
   A90        1.93764  -0.00001  -0.00012  -0.00002  -0.00014   1.93749
    D1        3.12662   0.00000   0.00021  -0.00009   0.00012   3.12673
    D2        1.02001   0.00000   0.00011  -0.00007   0.00004   1.02005
    D3       -1.01307   0.00000   0.00009  -0.00006   0.00002  -1.01304
    D4        1.04112   0.00000   0.00021  -0.00008   0.00014   1.04126
    D5       -1.06549   0.00000   0.00012  -0.00006   0.00006  -1.06543
    D6       -3.09856   0.00000   0.00009  -0.00005   0.00005  -3.09852
    D7       -1.07404   0.00000   0.00023  -0.00009   0.00014  -1.07390
    D8        3.10254   0.00000   0.00013  -0.00007   0.00006   3.10260
    D9        1.06946   0.00000   0.00010  -0.00006   0.00004   1.06951
   D10       -1.78372   0.00000   0.00103  -0.00012   0.00091  -1.78281
   D11        1.27513   0.00000   0.00099  -0.00004   0.00095   1.27608
   D12        0.33276   0.00000   0.00108  -0.00012   0.00096   0.33372
   D13       -2.89158   0.00000   0.00104  -0.00003   0.00100  -2.89057
   D14        2.36015   0.00000   0.00114  -0.00012   0.00102   2.36117
   D15       -0.86419   0.00001   0.00109  -0.00004   0.00106  -0.86313
   D16        3.06102   0.00001  -0.00006   0.00018   0.00012   3.06114
   D17       -0.10258   0.00000  -0.00004  -0.00001  -0.00005  -0.10264
   D18       -0.00900   0.00000  -0.00002   0.00010   0.00009  -0.00891
   D19        3.11058   0.00000   0.00000  -0.00009  -0.00009   3.11049
   D20       -3.07330   0.00000   0.00001  -0.00007  -0.00006  -3.07337
   D21        0.07747   0.00000   0.00013  -0.00012   0.00002   0.07749
   D22        0.00480   0.00000  -0.00002  -0.00001  -0.00003   0.00476
   D23       -3.12761   0.00000   0.00010  -0.00005   0.00005  -3.12757
   D24        0.01002   0.00000   0.00005  -0.00016  -0.00011   0.00991
   D25       -2.97086   0.00000   0.00029  -0.00062  -0.00032  -2.97118
   D26       -3.11099   0.00000   0.00004   0.00002   0.00006  -3.11094
   D27        0.19132   0.00000   0.00028  -0.00044  -0.00016   0.19116
   D28        0.00134   0.00000   0.00006  -0.00009  -0.00003   0.00130
   D29       -3.13695   0.00000   0.00008  -0.00004   0.00003  -3.13692
   D30        3.13371   0.00000  -0.00007  -0.00005  -0.00012   3.13359
   D31       -0.00458   0.00000  -0.00005   0.00000  -0.00005  -0.00463
   D32       -0.00683   0.00001  -0.00006   0.00015   0.00009  -0.00675
   D33        2.97492   0.00001  -0.00017   0.00062   0.00045   2.97537
   D34        3.13138   0.00000  -0.00009   0.00010   0.00002   3.13140
   D35       -0.17005   0.00000  -0.00019   0.00057   0.00038  -0.16967
   D36        0.81095   0.00000  -0.00030  -0.00050  -0.00080   0.81015
   D37        3.00276   0.00002  -0.00058  -0.00011  -0.00069   3.00207
   D38       -1.20448  -0.00002  -0.00170  -0.00083  -0.00252  -1.20700
   D39       -2.13944   0.00000  -0.00010  -0.00105  -0.00114  -2.14058
   D40        0.05237   0.00002  -0.00037  -0.00066  -0.00103   0.05134
   D41        2.12832  -0.00002  -0.00149  -0.00138  -0.00287   2.12545
   D42       -1.04728   0.00000  -0.00091   0.00005  -0.00087  -1.04815
   D43        1.06344   0.00000  -0.00075   0.00011  -0.00064   1.06280
   D44        3.09189   0.00000  -0.00081   0.00008  -0.00073   3.09115
   D45       -3.13315   0.00000  -0.00089   0.00005  -0.00083  -3.13398
   D46       -1.02243   0.00000  -0.00073   0.00012  -0.00061  -1.02303
   D47        1.00602   0.00000  -0.00079   0.00009  -0.00070   1.00532
   D48        1.06466  -0.00001  -0.00092  -0.00007  -0.00099   1.06368
   D49       -3.10780   0.00000  -0.00076   0.00000  -0.00076  -3.10856
   D50       -1.07936   0.00000  -0.00082  -0.00003  -0.00085  -1.08021
   D51        1.52118   0.00000   0.00071  -0.00236  -0.00165   1.51953
   D52       -1.55826   0.00000   0.00042  -0.00202  -0.00160  -1.55986
   D53       -0.59601   0.00000   0.00054  -0.00234  -0.00179  -0.59780
   D54        2.60773   0.00000   0.00026  -0.00199  -0.00174   2.60599
   D55       -2.62029   0.00000   0.00066  -0.00238  -0.00172  -2.62201
   D56        0.58345   0.00000   0.00038  -0.00204  -0.00166   0.58178
   D57       -3.08686   0.00001  -0.00020   0.00040   0.00020  -3.08665
   D58        0.03518   0.00000  -0.00048   0.00040  -0.00007   0.03511
   D59        0.00135   0.00000   0.00005   0.00010   0.00015   0.00149
   D60        3.12339   0.00000  -0.00023   0.00010  -0.00013   3.12326
   D61        3.09275   0.00000   0.00015  -0.00033  -0.00018   3.09257
   D62       -0.05768  -0.00001   0.00014  -0.00031  -0.00017  -0.05785
   D63       -0.00077   0.00000  -0.00008  -0.00007  -0.00015  -0.00091
   D64        3.13199   0.00000  -0.00009  -0.00004  -0.00013   3.13185
   D65       -0.00145   0.00000   0.00000  -0.00010  -0.00010  -0.00155
   D66        3.06153   0.00000  -0.00012  -0.00038  -0.00050   3.06103
   D67       -3.12476   0.00000   0.00026  -0.00010   0.00016  -3.12460
   D68       -0.06178   0.00001   0.00014  -0.00039  -0.00025  -0.06202
   D69       -0.00011   0.00000   0.00008   0.00001   0.00009  -0.00002
   D70       -3.13660  -0.00001  -0.00028  -0.00005  -0.00033  -3.13693
   D71       -3.13284   0.00000   0.00009  -0.00001   0.00008  -3.13276
   D72        0.01386   0.00000  -0.00027  -0.00008  -0.00034   0.01352
   D73        0.00094   0.00000  -0.00005   0.00005   0.00000   0.00094
   D74       -3.05672   0.00000   0.00005   0.00036   0.00041  -3.05631
   D75        3.13728   0.00001   0.00032   0.00012   0.00044   3.13772
   D76        0.07962   0.00000   0.00042   0.00042   0.00085   0.08047
   D77       -0.21926  -0.00001  -0.00105   0.00072  -0.00033  -0.21959
   D78       -2.40066  -0.00002  -0.00079   0.00035  -0.00044  -2.40110
   D79        1.75935   0.00001  -0.00094   0.00094   0.00000   1.75935
   D80        2.82507   0.00000  -0.00118   0.00036  -0.00082   2.82426
   D81        0.64367  -0.00002  -0.00091  -0.00001  -0.00092   0.64275
   D82       -1.47951   0.00001  -0.00107   0.00059  -0.00048  -1.47999
   D83       -1.06657   0.00000   0.00013  -0.00003   0.00011  -1.06647
   D84        3.08874   0.00000   0.00018   0.00000   0.00018   3.08892
   D85        1.06117   0.00000   0.00016   0.00002   0.00017   1.06135
   D86        1.06028   0.00000   0.00011  -0.00004   0.00007   1.06035
   D87       -1.06760   0.00000   0.00016  -0.00002   0.00014  -1.06745
   D88       -3.09516   0.00000   0.00014   0.00000   0.00014  -3.09502
   D89        3.13951   0.00000   0.00012  -0.00003   0.00009   3.13960
   D90        1.01163   0.00000   0.00017  -0.00001   0.00016   1.01180
   D91       -1.01593   0.00000   0.00015   0.00001   0.00015  -1.01578
   D92        0.05745  -0.00001  -0.00059  -0.00135  -0.00194   0.05551
   D93       -3.08415   0.00000  -0.00044  -0.00122  -0.00165  -3.08580
   D94        2.18673  -0.00001  -0.00060  -0.00141  -0.00201   2.18472
   D95       -0.95487   0.00000  -0.00045  -0.00127  -0.00172  -0.95659
   D96       -2.07136   0.00000  -0.00061  -0.00138  -0.00200  -2.07336
   D97        1.07023   0.00000  -0.00046  -0.00125  -0.00171   1.06852
   D98       -3.13979   0.00000   0.00009   0.00000   0.00010  -3.13969
   D99        0.01415   0.00000   0.00016   0.00019   0.00035   0.01450
   D100       0.00180  -0.00001  -0.00004  -0.00011  -0.00015   0.00165
   D101      -3.12744   0.00000   0.00003   0.00007   0.00010  -3.12734
   D102       3.13998   0.00000  -0.00004  -0.00017  -0.00021   3.13977
   D103      -0.00188   0.00000  -0.00016  -0.00008  -0.00024  -0.00212
   D104      -0.00162   0.00000   0.00008  -0.00007   0.00002  -0.00160
   D105       3.13971   0.00000  -0.00004   0.00003  -0.00001   3.13969
   D106      -0.00136   0.00001  -0.00002   0.00025   0.00024  -0.00112
   D107       3.11152   0.00000  -0.00015   0.00051   0.00036   3.11188
   D108       3.12874   0.00000  -0.00008   0.00008   0.00000   3.12874
   D109      -0.04157   0.00000  -0.00021   0.00034   0.00013  -0.04144
   D110       0.00084   0.00000  -0.00010   0.00023   0.00013   0.00097
   D111      -3.13998   0.00000   0.00001   0.00010   0.00011  -3.13987
   D112      -3.14049   0.00000   0.00003   0.00014   0.00016  -3.14033
   D113       0.00188   0.00000   0.00014   0.00000   0.00014   0.00202
   D114       0.00031  -0.00001   0.00007  -0.00029  -0.00022   0.00008
   D115      -3.10820   0.00000   0.00021  -0.00059  -0.00039  -3.10858
   D116       3.14110   0.00000  -0.00004  -0.00016  -0.00020   3.14090
   D117       0.03260   0.00000   0.00010  -0.00046  -0.00036   0.03224
   D118      -1.17406   0.00000  -0.00109   0.00138   0.00029  -1.17377
   D119       1.01690   0.00000  -0.00128   0.00181   0.00053   1.01743
   D120       3.10605   0.00001   0.00010   0.00171   0.00180   3.10785
   D121       1.93044   0.00000  -0.00125   0.00171   0.00046   1.93090
   D122      -2.16179  -0.00001  -0.00144   0.00214   0.00070  -2.16109
   D123      -0.07264   0.00001  -0.00006   0.00204   0.00197  -0.07067
   D124      -0.49289   0.00000   0.00330  -0.00054   0.00276  -0.49013
   D125       2.48918  -0.00001   0.00300  -0.00083   0.00218   2.49136
   D126      -2.56260   0.00000   0.00292  -0.00086   0.00206  -2.56054
   D127       0.41947   0.00000   0.00263  -0.00115   0.00148   0.42095
   D128       1.58442   0.00000   0.00251  -0.00075   0.00175   1.58617
   D129      -1.71670  -0.00001   0.00221  -0.00104   0.00118  -1.71552
         Item               Value     Threshold  Converged?
 Maximum Force            0.000058     0.000450     YES
 RMS     Force            0.000011     0.000300     YES
 Maximum Displacement     0.009881     0.001800     NO 
 RMS     Displacement     0.001880     0.001200     NO 
 Predicted change in Energy=-2.097443D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384199   -2.648140    3.075850
      2          6           0       -3.255204   -3.156668    1.613037
      3          6           0       -2.003794   -2.661669    0.945275
      4          6           0       -1.781022   -1.649525    0.026084
      5          7           0       -0.724690   -3.149720    1.253370
      6          6           0        0.212176   -2.451372    0.551029
      7          7           0       -0.397156   -1.518033   -0.209532
      8          6           0       -2.046034    4.208519    2.700645
      9          6           0       -2.450717    4.129595    1.202861
     10          6           0       -1.449506    3.379108    0.368312
     11          6           0       -1.316854    2.029980    0.085879
     12          7           0       -0.350661    3.982722   -0.260996
     13          6           0        0.398891    3.030157   -0.886938
     14          7           0       -0.162928    1.817883   -0.695417
     15          6           0        5.226609    0.279522    2.435484
     16          6           0        5.698683   -0.032591    0.999350
     17          6           0        4.560604   -0.132404    0.019622
     18          6           0        3.196666    0.059577    0.164912
     19          7           0        4.729069   -0.471639   -1.332901
     20          6           0        3.515753   -0.481166   -1.957283
     21          7           0        2.551426   -0.160310   -1.070973
     22         30           0        0.524494   -0.021844   -1.246720
     23          1           0       -4.315101   -3.019853    3.516665
     24          1           0       -3.404229   -1.552752    3.114375
     25          1           0       -2.556795   -2.999152    3.705487
     26          1           0       -4.118543   -2.818183    1.030132
     27          1           0       -3.281869   -4.254627    1.599171
     28          1           0       -2.513935   -1.040170   -0.478273
     29          1           0       -0.531078   -3.911791    1.894619
     30          1           0        1.273658   -2.633177    0.604964
     31          1           0       -1.953999    3.207667    3.138354
     32          1           0       -2.809667    4.756276    3.263013
     33          1           0       -1.091394    4.731625    2.835221
     34          1           0       -3.422769    3.631271    1.116278
     35          1           0       -2.586354    5.143043    0.802606
     36          1           0       -1.954920    1.222418    0.403694
     37          1           0       -0.150942    4.977628   -0.256586
     38          1           0        1.301079    3.236786   -1.440276
     39          1           0        4.703317    1.242252    2.486785
     40          1           0        4.562788   -0.504483    2.820303
     41          1           0        6.090344    0.338952    3.104901
     42          1           0        6.264067   -0.975694    0.996826
     43          1           0        6.397614    0.748393    0.666456
     44          1           0        2.656459    0.344477    1.053003
     45          1           0        5.618213   -0.677727   -1.776844
     46          1           0        3.373521   -0.713455   -3.000709
     47          8           0       -0.064726   -0.343509   -3.217832
     48          1           0       -0.296112   -1.225483   -3.570588
     49          1           0       -0.268792    0.358092   -3.866949
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554047   0.000000
     3  C    2.538710   1.502317   0.000000
     4  C    3.587266   2.638771   1.385271   0.000000
     5  N    3.262822   2.555956   1.403290   2.207408   0.000000
     6  C    4.398562   3.694324   2.260570   2.211643   1.363337
     7  N    4.581845   3.765013   2.285338   1.409926   2.215798
     8  C    6.996087   7.542610   7.091022   6.445168   7.614738
     9  C    7.093459   7.342007   6.810826   5.935614   7.481319
    10  C    6.884876   6.893929   6.093531   5.051156   6.628294
    11  C    5.924411   5.743756   4.818923   3.709149   5.342563
    12  N    8.019054   7.932167   6.952401   5.818123   7.301023
    13  C    7.890406   7.607831   6.444128   5.242619   6.635829
    14  N    6.674159   6.295815   5.113418   3.893804   5.365670
    15  C    9.117417   9.188307   7.946701   7.657240   6.969581
    16  C    9.677380   9.503081   8.138988   7.714124   7.144279
    17  C    8.876337   8.530651   7.095445   6.520577   6.209723
    18  C    7.688503   7.353090   5.921059   5.264759   5.182794
    19  N    9.486799   8.923931   7.437591   6.753928   6.603363
    20  C    8.811217   8.108721   6.606424   5.775347   5.950700
    21  N    7.656179   7.063924   5.574234   4.710775   5.007202
    22  Zn   6.392176   5.682557   4.262131   3.095929   4.194582
    23  H    1.095020   2.183094   3.475986   4.525871   4.246225
    24  H    1.096248   2.201992   2.809965   3.490230   3.632296
    25  H    1.097384   2.211546   2.835220   3.995163   3.064663
    26  H    2.180169   1.095310   2.122230   2.799621   3.417307
    27  H    2.184457   1.098370   2.144427   3.393184   2.807056
    28  H    3.996838   3.066370   2.217204   1.078356   3.263462
    29  H    3.336528   2.840838   2.152429   3.189299   1.014613
    30  H    5.272678   4.669137   3.295196   3.260942   2.163478
    31  H    6.028254   6.672667   6.265874   5.771348   6.743940
    32  H    7.429030   8.095407   7.813274   7.250525   8.419654
    33  H    7.731480   8.270489   7.685387   7.006134   8.046883
    34  H    6.578177   6.808154   6.453203   5.636547   7.299333
    35  H    8.155165   8.365965   7.827724   6.884078   8.511104
    36  H    4.915737   4.725425   3.921967   2.901876   4.620714
    37  H    8.928124   8.904982   7.952131   6.830535   8.286309
    38  H    8.773800   8.423698   7.169715   5.960335   7.221282
    39  H    8.993890   9.135206   7.912154   7.514258   7.090415
    40  H    8.234997   8.343415   7.161647   7.025860   6.116370
    41  H    9.934310  10.088820   8.898470   8.682831   7.876781
    42  H   10.010417   9.785341   8.438169   8.131411   7.323587
    43  H   10.631344  10.455736   9.071379   8.546939   8.140452
    44  H    7.038268   6.893433   5.546754   4.972107   4.866387
    45  H   10.415113   9.817024   8.333123   7.677474   7.451534
    46  H    9.291628   8.437768   6.948514   6.050373   6.389671
    47  O    7.479348   6.436638   5.144445   3.895425   5.319964
    48  H    7.465612   6.273409   5.037045   3.914181   5.211231
    49  H    8.182032   7.162573   5.940261   4.633905   6.223364
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349393   0.000000
     8  C    7.353537   6.631842   0.000000
     9  C    7.129166   6.173140   1.553497   0.000000
    10  C    6.065400   5.042156   2.546280   1.504037   0.000000
    11  C    4.757816   3.677160   3.480623   2.634706   1.384743
    12  N    6.509512   5.501192   3.420028   2.564115   1.402797
    13  C    5.670077   4.666755   4.498550   3.700850   2.261414
    14  N    4.463280   3.379242   4.560095   3.765827   2.285657
    15  C    6.012778   6.469471   8.270348   8.676621   7.645335
    16  C    6.012757   6.389615   8.992333   9.153028   7.945722
    17  C    4.956696   5.152850   8.347405   8.289953   6.969486
    18  C    3.919328   3.942666   7.150494   7.038134   5.713806
    19  N    5.279286   5.351176   9.169264   8.896672   7.476441
    20  C    4.592055   4.409148   8.638455   8.175842   6.705513
    21  N    3.654032   3.358516   7.378917   6.971015   5.532313
    22  Zn   3.038430   2.040534   6.331293   5.664518   4.251056
    23  H    5.441912   5.611622   7.619969   7.742365   7.685732
    24  H    4.522902   4.482415   5.933643   6.070596   5.973697
    25  H    4.232950   4.710110   7.295280   7.556019   7.283202
    26  H    4.372552   4.132297   7.514017   7.147244   6.779984
    27  H    4.069235   4.368286   8.623536   8.434634   7.946476
    28  H    3.237690   2.186625   6.154119   5.436605   4.623823
    29  H    2.119076   3.189901   8.299651   8.296230   7.505354
    30  H    1.078288   2.167618   7.888032   7.743613   6.604484
    31  H    6.588724   5.997027   1.096251   2.200640   2.820822
    32  H    8.272641   7.566091   1.095186   2.183072   3.482230
    33  H    7.649332   6.986467   1.096853   2.207895   2.836051
    34  H    7.108508   6.117797   2.176886   1.095768   2.125278
    35  H    8.097543   7.084274   2.183536   1.098034   2.143012
    36  H    4.267874   3.211346   3.768433   3.055513   2.215403
    37  H    7.481586   6.500495   3.595569   2.852738   2.152215
    38  H    6.124226   5.196829   5.412453   4.675388   3.294990
    39  H    6.128650   6.395633   7.375514   7.820832   6.849183
    40  H    5.278997   5.899850   8.118080   8.560377   7.565859
    41  H    6.990066   7.518079   9.018737   9.536061   8.577925
    42  H    6.245138   6.791268   9.941672  10.102172   8.880233
    43  H    6.965017   7.216158   9.349095   9.487529   8.281717
    44  H    3.747435   3.793086   6.305473   6.358681   5.151382
    45  H    6.147361   6.272738  10.132324   9.853761   8.426877
    46  H    5.062539   4.759833   9.279161   8.662960   7.166656
    47  O    4.327133   3.246519   7.724953   6.726376   5.351254
    48  H    4.329998   3.375276   8.480505   7.490327   6.168266
    49  H    5.257657   4.112545   7.817779   6.684909   5.334610
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.206140   0.000000
    13  C    2.211450   1.364190   0.000000
    14  N    1.409594   2.215964   1.349789   0.000000
    15  C    7.169495   7.217384   6.473897   6.419985   0.000000
    16  C    7.369286   7.369245   6.405177   6.376125   1.543615
    17  C    6.262972   6.413544   5.305045   5.160103   2.539614
    18  C    4.925505   5.306223   4.214057   3.888275   3.053612
    19  N    6.695090   6.840612   5.586761   5.438744   3.874599
    20  C    5.816739   6.144334   4.815584   4.517812   4.775152
    21  N    4.593394   5.122782   3.853097   3.379646   4.432302
    22  Zn   3.062085   4.215934   3.075699   2.039872   5.979912
    23  H    6.801514   8.889521   8.843985   7.641064  10.153771
    24  H    5.134675   7.166511   7.174767   6.031727   8.849265
    25  H    6.319113   8.327460   8.135049   6.949992   8.540726
    26  H    5.678535   7.881387   7.634490   6.333838   9.944982
    27  H    6.756302   8.939023   8.532104   7.201965   9.677403
    28  H    3.343215   5.473245   5.021864   3.707135   8.375416
    29  H    6.260481   8.185510   7.536083   6.298649   7.142171
    30  H    5.359593   6.867199   5.921515   4.854555   5.240272
    31  H    3.333242   3.837576   4.665895   4.453901   7.786475
    32  H    4.444701   4.366205   5.522358   5.595405   9.236226
    33  H    3.861166   3.270490   4.355504   4.670905   7.739392
    34  H    2.839143   3.385004   4.356524   4.146948   9.369433
    35  H    3.437512   2.734212   4.028714   4.378785   9.346792
    36  H    1.077168   3.261096   3.236368   2.184916   7.522738
    37  H    3.188300   1.014763   2.119505   3.190095   7.631349
    38  H    3.261764   2.162259   1.078341   2.170580   6.259130
    39  H    6.528960   6.372062   5.753841   5.842782   1.096957
    40  H    6.962095   7.332898   6.601163   6.331356   1.097000
    41  H    8.175613   8.129752   7.454528   7.465458   1.094389
    42  H    8.205746   8.361976   7.348176   7.209302   2.172930
    43  H    7.841719   7.540574   6.603344   6.785220   2.172683
    44  H    4.423061   4.899612   4.009098   3.629993   2.919100
    45  H    7.674410   7.723020   6.463873   6.388986   4.337441
    46  H    6.249246   6.590117   5.227913   4.922247   5.828562
    47  O    4.256263   5.247944   4.126697   3.323226   7.768294
    48  H    5.000970   6.171043   5.078925   4.188844   8.296890
    49  H    4.417974   5.113467   4.057856   3.492966   8.362193
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505009   0.000000
    18  C    2.639104   1.385024   0.000000
    19  N    2.563652   1.404557   2.207689   0.000000
    20  C    3.702442   2.263073   2.213126   1.364580   0.000000
    21  N    3.769320   2.286257   1.411416   2.215324   1.348488
    22  Zn   5.640672   4.231552   3.023217   4.229444   3.108619
    23  H   10.748789   9.967187   8.783154  10.573963   9.885915
    24  H    9.468221   8.662185   7.407479   9.332610   8.646164
    25  H    9.180227   8.512415   7.415781   9.211813   8.676581
    26  H   10.204821   9.141232   7.908375   9.453593   8.524598
    27  H    9.941613   8.999560   7.914598   9.331836   8.549564
    28  H    8.405098   7.149898   5.850991   7.315376   6.233546
    29  H    7.393215   6.612459   5.714869   7.065457   6.556156
    30  H    5.147760   4.171392   3.338043   4.513030   4.027810
    31  H    8.581266   7.957551   6.729129   8.842670   8.336137
    32  H   10.022447   9.420175   8.230022  10.260901   9.731045
    33  H    8.495488   7.970663   6.880847   8.850142   8.447905
    34  H    9.830485   8.893939   7.581492   9.449064   8.631454
    35  H    9.770758   8.917534   7.726034   9.465752   8.745537
    36  H    7.778656   6.665967   5.286592   7.110647   6.197151
    37  H    7.803702   6.956104   5.964173   7.393745   6.792308
    38  H    5.998293   4.909914   4.032931   5.051244   4.358353
    39  H    2.197371   2.827886   3.009952   4.186656   4.912251
    40  H    2.197455   2.825290   3.039006   4.156662   4.891028
    41  H    2.173657   3.475806   4.134605   4.712134   5.738189
    42  H    1.099595   2.137253   3.342576   2.835123   4.065040
    43  H    1.099664   2.137476   3.312413   2.875752   4.086678
    44  H    3.065971   2.218347   1.077821   3.264092   3.237575
    45  H    2.851304   2.154809   3.190285   1.014955   2.119323
    46  H    4.676582   3.296844   3.263435   2.162769   1.078391
    47  O    7.148299   5.649722   4.716155   5.152656   3.798391
    48  H    7.631833   6.137762   5.273029   5.552294   4.205601
    49  H    7.710010   6.218448   5.324886   5.664669   4.321338
                   21         22         23         24         25
    21  N    0.000000
    22  Zn   2.039244   0.000000
    23  H    8.739142   7.422909   0.000000
    24  H    7.411198   6.066110   1.773108   0.000000
    25  H    7.547683   6.548516   1.768537   1.777535   0.000000
    26  H    7.481137   5.878891   2.502429   2.540793   3.103117
    27  H    7.610547   6.364271   2.503800   3.100152   2.557052
    28  H    5.175262   3.295383   4.808625   3.736641   4.619881
    29  H    5.689480   5.110180   4.212531   3.912526   2.866301
    30  H    3.249081   3.287711   6.313616   5.417295   4.941614
    31  H    7.025707   5.983439   6.670826   4.976477   6.261757
    32  H    8.467443   7.367819   7.924573   6.338725   7.772155
    33  H    7.242895   6.470611   8.422712   6.702278   7.916418
    34  H    7.406157   5.874512   7.127101   5.555793   7.170525
    35  H    7.617916   6.368137   8.774255   7.130699   8.644243
    36  H    4.939001   3.227932   5.766967   4.141238   5.393120
    37  H    5.862118   5.141137   9.774320   8.036984   9.225788
    38  H    3.638683   3.355476   9.760034   8.113226   8.958180
    39  H    4.388104   5.744524  10.027864   8.598733   8.496115
    40  H    4.393867   5.751647   9.253590   8.041063   7.595748
    41  H    5.496465   7.074282  10.941865   9.681195   9.288522
    42  H    4.327164   6.235867  11.065576   9.914280   9.446631
    43  H    4.317124   6.224713  11.708358  10.361645  10.171590
    44  H    2.185662   3.157245   8.123484   6.676875   6.737473
    45  H    3.189225   5.163060  11.496848  10.300201  10.113146
    46  H    2.169260   3.416395  10.339755   9.167145   9.239379
    47  O    3.389221   2.082289   8.401306   7.260261   7.822736
    48  H    3.935878   2.742718   8.342732   7.379445   7.822906
    49  H    4.004979   2.763920   9.071984   7.888040   8.593477
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.757043   0.000000
    28  H    2.830438   3.903618   0.000000
    29  H    3.848794   2.787772   4.220017   0.000000
    30  H    5.412099   4.936635   4.249345   2.560300   0.000000
    31  H    6.740973   7.734219   5.606927   7.366020   7.138017
    32  H    8.004458   9.175386   6.905322   9.066414   8.851147
    33  H    8.331961   9.331598   6.805622   8.712481   8.050332
    34  H    6.487448   7.901925   5.019057   8.115755   7.846093
    35  H    8.110517   9.456979   6.314904   9.349153   8.683798
    36  H    4.626028   5.760900   2.491920   5.532656   5.032876
    37  H    8.841502   9.923762   6.468908   9.153903   7.790770
    38  H    8.493401   9.293165   5.811380   8.098177   6.216126
    39  H    9.820090   9.734820   8.129560   7.369784   5.506611
    40  H    9.160973   8.780284   7.826083   6.197912   4.500828
    41  H   10.885473  10.545452   9.422034   7.960956   6.187382
    42  H   10.544879  10.111336   8.901315   7.456588   5.273044
    43  H   11.110458  10.935838   9.161063   8.439934   6.139522
    44  H    7.476870   7.530856   5.567318   5.383728   3.313503
    45  H   10.356885  10.168733   8.243147   7.858282   5.326533
    46  H    8.764050   8.831365   6.413389   7.031321   4.592998
    47  O    6.372020   6.989304   3.740206   6.251982   4.652701
    48  H    6.189854   6.694540   3.809920   6.094255   4.677714
    49  H    6.992189   7.761075   4.298713   7.176097   5.596861
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.773669   0.000000
    33  H    1.777196   1.770897   0.000000
    34  H    2.534861   2.500001   3.098524   0.000000
    35  H    3.098592   2.500612   2.556500   1.755971   0.000000
    36  H    3.379287   4.625414   4.355748   2.909455   3.991133
    37  H    4.231949   4.416492   3.241025   3.795034   2.660917
    38  H    5.617849   6.428687   5.122338   5.385752   4.876112
    39  H    6.971890   8.330416   6.773169   8.580150   8.437531
    40  H    7.506645   9.067782   7.706285   9.152993   9.331446
    41  H    8.540614   9.937201   8.422926  10.261252  10.181598
    42  H    9.466956  10.969218   9.489784  10.727217  10.761348
    43  H    9.050289  10.372042   8.755280  10.244669  10.002157
    44  H    5.814023   7.363875   6.039021   6.911153   7.111682
    45  H    9.828217  11.223089   9.775023  10.424824  10.385078
    46  H    9.024730  10.362625   9.145625   9.056256   9.180626
    47  O    7.522054   8.691597   7.965581   6.771989   7.254294
    48  H    8.210439   9.423243   8.783735   7.438465   8.057801
    49  H    7.748178   8.754224   8.045095   6.744911   7.076129
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.218046   0.000000
    38  H    4.249639   2.557345   0.000000
    39  H    6.976516   6.711404   5.565536   0.000000
    40  H    7.162591   7.857483   6.541282   1.783834   0.000000
    41  H    8.532485   8.471750   7.210626   1.766879   1.767994
    42  H    8.528497   8.841121   6.950950   3.094382   2.538003
    43  H    8.370100   7.849969   6.050213   2.535377   3.094405
    44  H    4.738903   5.573384   4.052030   2.655439   2.734624
    45  H    8.106641   8.220545   5.837323   4.764650   4.719926
    46  H    6.612854   7.234671   4.725926   5.975427   5.944931
    47  O    4.374975   6.090230   4.224174   7.602074   7.609132
    48  H    4.953663   7.034363   5.196258   8.232604   8.060536
    49  H    4.672096   5.864189   4.079230   8.116252   8.295032
                   41         42         43         44         45
    41  H    0.000000
    42  H    2.490472   0.000000
    43  H    2.491600   1.760527   0.000000
    44  H    4.000235   3.841984   3.782698   0.000000
    45  H    5.008790   2.863418   2.934451   4.221957   0.000000
    46  H    6.765143   4.940072   4.972950   4.250409   2.556905
    47  O    8.850288   7.629983   7.618516   5.110598   5.872303
    48  H    9.369974   7.997476   8.164232   5.706141   6.204578
    49  H    9.436401   8.253093   8.071249   5.723916   6.332321
                   46         47         48         49
    46  H    0.000000
    47  O    3.464902   0.000000
    48  H    3.748752   0.977678   0.000000
    49  H    3.894231   0.977364   1.611300   0.000000
 Stoichiometry    C15H26N6OZn(2+)
 Framework group  C1[X(C15H26N6OZn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.373086   -3.011775    1.904166
      2          6           0       -3.905959   -3.434061    0.483417
      3          6           0       -2.547408   -2.889717    0.144323
      4          6           0       -2.145399   -1.824312   -0.644524
      5          7           0       -1.360365   -3.382637    0.707512
      6          6           0       -0.304865   -2.636258    0.274468
      7          7           0       -0.747332   -1.666475   -0.552941
      8          6           0       -3.137206    3.867391    2.212225
      9          6           0       -3.191484    3.870973    0.659680
     10          6           0       -2.011330    3.179195    0.034536
     11          6           0       -1.788452    1.849858   -0.282801
     12          7           0       -0.812458    3.828322   -0.295883
     13          6           0        0.079988    2.920439   -0.786089
     14          7           0       -0.483529    1.693925   -0.792522
     15          6           0        4.092894    0.028717    3.390736
     16          6           0        4.883777   -0.195797    2.084272
     17          6           0        3.998739   -0.249772    0.868194
     18          6           0        2.633295   -0.079301    0.710727
     19          7           0        4.475655   -0.509026   -0.427228
     20          6           0        3.435122   -0.494020   -1.309919
     21          7           0        2.288737   -0.233773   -0.649242
     22         30           0        0.351237   -0.104489   -1.272054
     23          1           0       -5.370987   -3.416973    2.101842
     24          1           0       -4.425589   -1.920656    1.996149
     25          1           0       -3.701594   -3.390638    2.685072
     26          1           0       -4.622720   -3.070731   -0.260861
     27          1           0       -3.904442   -4.529605    0.404694
     28          1           0       -2.758874   -1.193866   -1.268252
     29          1           0       -1.299649   -4.178486    1.333911
     30          1           0        0.720807   -2.810876    0.557681
     31          1           0       -3.124175    2.843922    2.604790
     32          1           0       -4.020036    4.374680    2.615591
     33          1           0       -2.249433    4.390841    2.587653
     34          1           0       -4.107599    3.369339    0.328316
     35          1           0       -3.255714    4.904452    0.294338
     36          1           0       -2.463715    1.019384   -0.161875
     37          1           0       -0.641010    4.823159   -0.192693
     38          1           0        1.078986    3.167037   -1.108599
     39          1           0        3.550304    0.981936    3.373935
     40          1           0        3.376899   -0.782338    3.572256
     41          1           0        4.781684    0.057650    4.240688
     42          1           0        5.455916   -1.131835    2.159105
     43          1           0        5.622313    0.609584    1.961042
     44          1           0        1.900372    0.148937    1.467317
     45          1           0        5.446410   -0.680860   -0.668561
     46          1           0        3.537291   -0.667217   -2.369396
     47          8           0        0.229466   -0.317736   -3.339813
     48          1           0        0.103308   -1.180090   -3.782853
     49          1           0        0.161686    0.418101   -3.979493
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1980055      0.1526980      0.1181238
 Standard basis: LANL2DZ (5D, 7F)
 There are   270 symmetry adapted cartesian basis functions of A   symmetry.
 There are   268 symmetry adapted basis functions of A   symmetry.
   268 basis functions,   693 primitive gaussians,   270 cartesian basis functions
    88 alpha electrons       88 beta electrons
       nuclear repulsion energy      2015.8126605689 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12815 LenP2D=   49858.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   268 RedAO= T EigKep=  1.61D-03  NBF=   268
 NBsUse=   268 1.00D-06 EigRej= -1.00D+00 NBFU=   268
 Initial guess from the checkpoint file:  "crystal_high_re_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000026    0.000039    0.000077 Ang=   0.01 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1056.09090218     A.U. after    7 cycles
            NFock=  7  Conv=0.77D-08     -V/T= 1.9603
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12815 LenP2D=   49858.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000006202   -0.000000388   -0.000007014
      3        6           0.000014830   -0.000002394    0.000018161
      4        6           0.000007908    0.000002208   -0.000009811
      5        7          -0.000009350   -0.000012250   -0.000005889
      6        6           0.000004579    0.000018830   -0.000002186
      7        7          -0.000011089   -0.000008990    0.000011174
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000016065   -0.000001337   -0.000020692
     10        6          -0.000029031    0.000003698   -0.000000994
     11        6           0.000010976   -0.000017435   -0.000004829
     12        7           0.000001274    0.000012865    0.000013686
     13        6           0.000007937   -0.000011443    0.000000446
     14        7           0.000005013    0.000008666    0.000015367
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000008267   -0.000000411   -0.000003460
     17        6           0.000016091    0.000003943   -0.000004917
     18        6          -0.000016043   -0.000005004   -0.000006772
     19        7           0.000009946   -0.000012173    0.000000042
     20        6          -0.000022255    0.000007748   -0.000001959
     21        7           0.000019444   -0.000003745   -0.000005153
     22       30          -0.000027385   -0.000028812   -0.000004827
     23        1          -0.000000718   -0.000000518   -0.000000025
     24        1          -0.000001105    0.000001747    0.000000244
     25        1           0.000000205    0.000000116   -0.000000455
     26        1          -0.000000804    0.000000677   -0.000000733
     27        1           0.000002428    0.000001348    0.000000308
     28        1          -0.000000856    0.000001155    0.000001882
     29        1          -0.000000881    0.000000774    0.000002883
     30        1          -0.000000972   -0.000002950   -0.000001511
     31        1           0.000003724   -0.000018954    0.000006804
     32        1           0.000001772   -0.000003666   -0.000005001
     33        1           0.000015248    0.000004115    0.000000479
     34        1          -0.000014942   -0.000001579    0.000001990
     35        1          -0.000002954    0.000011670   -0.000005901
     36        1          -0.000004683    0.000001863    0.000001395
     37        1          -0.000004309    0.000005293   -0.000003029
     38        1           0.000001228    0.000000444   -0.000003286
     39        1          -0.000005600    0.000011137    0.000001533
     40        1          -0.000004699   -0.000005769    0.000003671
     41        1          -0.000000593    0.000000697   -0.000001116
     42        1           0.000005081   -0.000007659   -0.000000436
     43        1           0.000006861    0.000003907   -0.000002973
     44        1          -0.000001542    0.000003825   -0.000001488
     45        1           0.000001391   -0.000000384    0.000000209
     46        1           0.000001066    0.000004343   -0.000000187
     47        8           0.000040785    0.000039381    0.000010918
     48        1           0.000002812   -0.000011993    0.000021215
     49        1          -0.000020046   -0.000001502   -0.000026068
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000040785 RMS     0.000010069

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000044449 RMS     0.000006848
 Search for a local minimum.
 Step number  50 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   34   40   41   43   44
                                                     45   46   47   48   49
                                                     50
 DE= -3.22D-07 DEPred=-2.10D-07 R= 1.54D+00
 Trust test= 1.54D+00 RLast= 1.06D-02 DXMaxT set to 9.40D-01
 ITU=  0  0  0  1  1  0  1  1 -1  0  0  0  0  0  0 -1  1  1  0  1
 ITU=  0  0  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00022   0.00058   0.00163   0.00182   0.00205
     Eigenvalues ---    0.00231   0.00234   0.00248   0.00556   0.00864
     Eigenvalues ---    0.01136   0.01401   0.01423   0.01451   0.01690
     Eigenvalues ---    0.01731   0.01846   0.01859   0.01873   0.01925
     Eigenvalues ---    0.01996   0.02040   0.02053   0.02218   0.02271
     Eigenvalues ---    0.02426   0.03146   0.03452   0.04052   0.04077
     Eigenvalues ---    0.04165   0.04374   0.04531   0.04727   0.04891
     Eigenvalues ---    0.05295   0.05312   0.05329   0.05331   0.05374
     Eigenvalues ---    0.05432   0.05548   0.05552   0.05568   0.05735
     Eigenvalues ---    0.06931   0.07190   0.09159   0.09382   0.09399
     Eigenvalues ---    0.09724   0.10530   0.11352   0.11467   0.12277
     Eigenvalues ---    0.12779   0.12894   0.12985   0.14825   0.15667
     Eigenvalues ---    0.15902   0.15973   0.15985   0.15991   0.15998
     Eigenvalues ---    0.16000   0.16001   0.16001   0.16005   0.16010
     Eigenvalues ---    0.16014   0.16019   0.16036   0.16049   0.16100
     Eigenvalues ---    0.16126   0.16424   0.16593   0.19492   0.21050
     Eigenvalues ---    0.21956   0.22716   0.22850   0.22977   0.23112
     Eigenvalues ---    0.23567   0.24024   0.24347   0.24569   0.25251
     Eigenvalues ---    0.26870   0.27389   0.27572   0.28207   0.31881
     Eigenvalues ---    0.32188   0.32568   0.33692   0.33733   0.33768
     Eigenvalues ---    0.33787   0.33844   0.33943   0.34000   0.34045
     Eigenvalues ---    0.34074   0.34105   0.34156   0.34237   0.34249
     Eigenvalues ---    0.34408   0.35446   0.35746   0.36170   0.36198
     Eigenvalues ---    0.36348   0.36356   0.36425   0.38353   0.39107
     Eigenvalues ---    0.39931   0.42643   0.42928   0.43448   0.44924
     Eigenvalues ---    0.45431   0.45568   0.45587   0.45775   0.46301
     Eigenvalues ---    0.48189   0.49467   0.49908   0.52463   0.53118
     Eigenvalues ---    0.54505   0.55179   0.571641000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    50   49   48   47   46
 RFO step:  Lambda=-3.10482132D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    1.38810   -0.29342   -0.29539    0.16682    0.03389
 Iteration  1 RMS(Cart)=  0.00099724 RMS(Int)=  0.00000042
 Iteration  2 RMS(Cart)=  0.00000061 RMS(Int)=  0.00000010
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39521   0.00000   0.00000   0.00000   0.00000  -6.39521
    Y1       -5.00426   0.00000   0.00000   0.00000   0.00000  -5.00426
    Z1        5.81251   0.00000   0.00000   0.00000   0.00000   5.81251
    X8       -3.86644   0.00001   0.00000   0.00000   0.00000  -3.86644
    Y8        7.95295  -0.00001   0.00000   0.00000   0.00000   7.95295
    Z8        5.10348  -0.00001   0.00000   0.00000   0.00000   5.10348
   X15        9.87686   0.00000   0.00000   0.00000   0.00000   9.87686
   Y15        0.52822   0.00000   0.00000   0.00000   0.00000   0.52822
   Z15        4.60240  -0.00001   0.00000   0.00000   0.00000   4.60240
    R1        2.93672   0.00000   0.00002   0.00000   0.00002   2.93675
    R2        2.06929   0.00000   0.00001   0.00000   0.00001   2.06929
    R3        2.07161   0.00000   0.00000   0.00000   0.00000   2.07161
    R4        2.07375   0.00000  -0.00001   0.00000   0.00000   2.07375
    R5        2.83897   0.00000   0.00000   0.00001   0.00001   2.83898
    R6        2.06984   0.00000  -0.00001   0.00001   0.00000   2.06983
    R7        2.07562   0.00000   0.00000   0.00000  -0.00001   2.07561
    R8        2.61778   0.00000  -0.00001   0.00001   0.00000   2.61779
    R9        2.65183  -0.00001   0.00000  -0.00001   0.00000   2.65183
   R10        2.66437  -0.00001  -0.00002  -0.00001  -0.00004   2.66434
   R11        2.03780   0.00000   0.00000   0.00000   0.00000   2.03780
   R12        2.57633   0.00001   0.00000   0.00001   0.00001   2.57635
   R13        1.91734   0.00000   0.00000   0.00000   0.00000   1.91734
   R14        2.54998   0.00000   0.00002  -0.00001   0.00001   2.54999
   R15        2.03767   0.00000   0.00000   0.00000   0.00000   2.03767
   R16        3.85605   0.00001   0.00001   0.00006   0.00007   3.85612
   R17        2.93568   0.00002   0.00002   0.00004   0.00006   2.93574
   R18        2.07161   0.00002   0.00007  -0.00002   0.00005   2.07166
   R19        2.06960  -0.00001  -0.00001   0.00000  -0.00002   2.06959
   R20        2.07275   0.00002   0.00003   0.00000   0.00003   2.07279
   R21        2.84222  -0.00001  -0.00002  -0.00005  -0.00007   2.84215
   R22        2.07070   0.00001   0.00003   0.00000   0.00002   2.07073
   R23        2.07498   0.00001   0.00005  -0.00002   0.00004   2.07502
   R24        2.61678   0.00001   0.00001   0.00001   0.00002   2.61680
   R25        2.65090   0.00000   0.00003   0.00000   0.00002   2.65093
   R26        2.66375   0.00000  -0.00002  -0.00002  -0.00004   2.66370
   R27        2.03555   0.00000   0.00001  -0.00001   0.00000   2.03556
   R28        2.57794   0.00001  -0.00002   0.00002   0.00000   2.57794
   R29        1.91762   0.00000   0.00001   0.00000   0.00001   1.91763
   R30        2.55073   0.00000   0.00002   0.00000   0.00002   2.55075
   R31        2.03777   0.00000   0.00001   0.00000   0.00000   2.03777
   R32        3.85480   0.00001  -0.00001  -0.00002  -0.00004   3.85476
   R33        2.91701   0.00001   0.00002   0.00002   0.00004   2.91705
   R34        2.07295   0.00001   0.00004  -0.00001   0.00003   2.07298
   R35        2.07303   0.00001   0.00002   0.00000   0.00002   2.07305
   R36        2.06810   0.00000   0.00000   0.00000   0.00000   2.06809
   R37        2.84405   0.00000   0.00000  -0.00001  -0.00002   2.84404
   R38        2.07793   0.00001   0.00003   0.00000   0.00003   2.07796
   R39        2.07806   0.00001   0.00002   0.00000   0.00001   2.07808
   R40        2.61732   0.00001  -0.00003   0.00002  -0.00001   2.61730
   R41        2.65423   0.00000   0.00005  -0.00001   0.00004   2.65427
   R42        2.66719  -0.00001  -0.00004  -0.00001  -0.00006   2.66713
   R43        2.03679   0.00000   0.00000   0.00000   0.00000   2.03679
   R44        2.57868   0.00001   0.00003   0.00000   0.00003   2.57871
   R45        1.91799   0.00000   0.00000   0.00000   0.00000   1.91799
   R46        2.54827  -0.00001   0.00000  -0.00001  -0.00001   2.54827
   R47        2.03786   0.00000   0.00000   0.00000   0.00000   2.03786
   R48        3.85361   0.00000   0.00001   0.00001   0.00002   3.85363
   R49        3.93496  -0.00002   0.00002  -0.00003  -0.00001   3.93495
   R50        1.84754   0.00000   0.00002   0.00000   0.00002   1.84756
   R51        1.84695   0.00002   0.00002   0.00000   0.00002   1.84697
    A1        1.91603   0.00000   0.00001   0.00000   0.00001   1.91603
    A2        1.94075   0.00000  -0.00001   0.00000  -0.00001   1.94074
    A3        1.95285   0.00000  -0.00002   0.00000  -0.00003   1.95282
    A4        1.88548   0.00000  -0.00001   0.00000  -0.00001   1.88547
    A5        1.87698   0.00000   0.00001   0.00001   0.00002   1.87700
    A6        1.88938   0.00000   0.00002   0.00000   0.00002   1.88940
    A7        1.96029   0.00000  -0.00002   0.00001  -0.00001   1.96028
    A8        1.91175   0.00000   0.00002  -0.00001   0.00001   1.91176
    A9        1.91450   0.00000  -0.00002   0.00000  -0.00002   1.91448
   A10        1.89463   0.00000   0.00004   0.00002   0.00006   1.89468
   A11        1.92195   0.00000  -0.00003  -0.00001  -0.00005   1.92190
   A12        1.85778   0.00000   0.00002   0.00000   0.00002   1.85780
   A13        2.30451  -0.00001   0.00001   0.00001   0.00002   2.30453
   A14        2.14968   0.00001  -0.00001   0.00000  -0.00001   2.14967
   A15        1.82679   0.00000   0.00001  -0.00001   0.00000   1.82680
   A16        1.91439   0.00000  -0.00001   0.00002   0.00001   1.91440
   A17        2.23181   0.00000   0.00001  -0.00001  -0.00001   2.23181
   A18        2.13677   0.00000   0.00001  -0.00001   0.00000   2.13677
   A19        1.91253   0.00000  -0.00001  -0.00001  -0.00001   1.91252
   A20        2.18208   0.00000   0.00000  -0.00001  -0.00002   2.18206
   A21        2.18854   0.00000   0.00001   0.00002   0.00003   2.18857
   A22        1.91172   0.00000  -0.00001   0.00001   0.00000   1.91172
   A23        2.17043   0.00000   0.00001  -0.00001   0.00000   2.17043
   A24        2.20103   0.00000   0.00001  -0.00001   0.00000   2.20103
   A25        1.85930   0.00000   0.00002  -0.00002   0.00000   1.85930
   A26        2.21011   0.00000   0.00033   0.00002   0.00034   2.21046
   A27        2.20147   0.00000  -0.00030  -0.00001  -0.00032   2.20116
   A28        1.93954   0.00000   0.00000  -0.00004  -0.00004   1.93950
   A29        1.91649   0.00000  -0.00001  -0.00001  -0.00001   1.91648
   A30        1.94899   0.00000   0.00000   0.00000   0.00001   1.94900
   A31        1.88613   0.00000  -0.00001   0.00003   0.00002   1.88616
   A32        1.88952   0.00000  -0.00007   0.00003  -0.00004   1.88948
   A33        1.88108   0.00000   0.00008  -0.00001   0.00007   1.88115
   A34        1.96808  -0.00003  -0.00005  -0.00014  -0.00019   1.96789
   A35        1.90750   0.00000   0.00001   0.00001   0.00002   1.90751
   A36        1.91424   0.00001   0.00000   0.00004   0.00004   1.91429
   A37        1.89627   0.00001   0.00018  -0.00003   0.00015   1.89642
   A38        1.91826   0.00001  -0.00007   0.00008   0.00001   1.91827
   A39        1.85600  -0.00001  -0.00007   0.00005  -0.00002   1.85598
   A40        2.29573   0.00002   0.00012   0.00000   0.00012   2.29585
   A41        2.15995  -0.00002  -0.00011  -0.00003  -0.00014   2.15981
   A42        1.82626   0.00000  -0.00001   0.00001   0.00000   1.82625
   A43        1.91566   0.00000  -0.00001   0.00001   0.00000   1.91566
   A44        2.23129   0.00000  -0.00003  -0.00002  -0.00005   2.23124
   A45        2.13607   0.00001   0.00004   0.00001   0.00005   2.13611
   A46        1.91323   0.00000   0.00002  -0.00003  -0.00001   1.91321
   A47        2.18229   0.00000  -0.00005   0.00001  -0.00004   2.18225
   A48        2.18763   0.00000   0.00003   0.00002   0.00005   2.18768
   A49        1.91063   0.00000  -0.00003   0.00003   0.00000   1.91063
   A50        2.16680   0.00000   0.00003  -0.00001   0.00002   2.16682
   A51        2.20575   0.00000   0.00001  -0.00002  -0.00002   2.20573
   A52        1.85901   0.00000   0.00003  -0.00002   0.00001   1.85902
   A53        2.16684   0.00000   0.00011   0.00004   0.00015   2.16699
   A54        2.25414   0.00000  -0.00015  -0.00001  -0.00015   2.25398
   A55        1.94642   0.00000   0.00000   0.00001   0.00001   1.94643
   A56        1.94649   0.00000   0.00002   0.00000   0.00002   1.94651
   A57        1.91633   0.00000   0.00002  -0.00002   0.00000   1.91633
   A58        1.89880   0.00000  -0.00002   0.00001  -0.00001   1.89880
   A59        1.87573   0.00000  -0.00001   0.00001  -0.00001   1.87573
   A60        1.87740   0.00000  -0.00001   0.00000  -0.00001   1.87739
   A61        1.96904  -0.00001  -0.00006  -0.00001  -0.00006   1.96898
   A62        1.91007   0.00000   0.00001   0.00002   0.00003   1.91010
   A63        1.90967   0.00000   0.00002   0.00000   0.00002   1.90969
   A64        1.90757   0.00000   0.00000   0.00001   0.00001   1.90757
   A65        1.90780   0.00000   0.00004  -0.00001   0.00003   1.90783
   A66        1.85629   0.00000  -0.00002   0.00000  -0.00001   1.85628
   A67        2.30124  -0.00001  -0.00004  -0.00003  -0.00007   2.30117
   A68        2.15577   0.00001   0.00004   0.00004   0.00008   2.15585
   A69        1.82617   0.00000   0.00000  -0.00001  -0.00001   1.82616
   A70        1.91426   0.00000   0.00002   0.00000   0.00002   1.91428
   A71        2.23527   0.00000   0.00001   0.00000   0.00001   2.23528
   A72        2.13359   0.00000  -0.00003   0.00000  -0.00003   2.13356
   A73        1.91309  -0.00001  -0.00003   0.00001  -0.00002   1.91307
   A74        2.18378   0.00000   0.00000  -0.00001   0.00000   2.18378
   A75        2.18631   0.00000   0.00002   0.00000   0.00002   2.18633
   A76        1.91075   0.00000   0.00000   0.00000  -0.00001   1.91075
   A77        2.16700   0.00000   0.00003  -0.00001   0.00002   2.16702
   A78        2.20543   0.00000  -0.00002   0.00001  -0.00001   2.20542
   A79        1.86050   0.00001   0.00001   0.00001   0.00002   1.86052
   A80        2.11681   0.00000   0.00006   0.00002   0.00008   2.11689
   A81        2.30543  -0.00001  -0.00007  -0.00003  -0.00010   2.30532
   A82        1.95165  -0.00001   0.00014  -0.00010   0.00004   1.95169
   A83        1.93409   0.00000  -0.00002  -0.00006  -0.00008   1.93400
   A84        1.81324   0.00001  -0.00004   0.00009   0.00005   1.81329
   A85        1.95293   0.00001   0.00003   0.00005   0.00007   1.95301
   A86        1.87527   0.00000   0.00030   0.00021   0.00051   1.87578
   A87        1.93088  -0.00002  -0.00041  -0.00017  -0.00058   1.93030
   A88        2.15061  -0.00004  -0.00030  -0.00024  -0.00055   2.15007
   A89        2.18570   0.00004   0.00036   0.00020   0.00056   2.18626
   A90        1.93749   0.00000  -0.00008   0.00001  -0.00007   1.93742
    D1        3.12673   0.00000   0.00014   0.00009   0.00023   3.12696
    D2        1.02005   0.00000   0.00009   0.00007   0.00016   1.02021
    D3       -1.01304   0.00000   0.00007   0.00008   0.00015  -1.01289
    D4        1.04126   0.00000   0.00015   0.00009   0.00024   1.04150
    D5       -1.06543   0.00000   0.00011   0.00007   0.00017  -1.06526
    D6       -3.09852   0.00000   0.00008   0.00008   0.00016  -3.09836
    D7       -1.07390   0.00000   0.00015   0.00010   0.00024  -1.07366
    D8        3.10260   0.00000   0.00010   0.00007   0.00017   3.10277
    D9        1.06951   0.00000   0.00008   0.00008   0.00016   1.06967
   D10       -1.78281   0.00000   0.00020   0.00034   0.00054  -1.78227
   D11        1.27608   0.00000   0.00037   0.00031   0.00068   1.27676
   D12        0.33372   0.00000   0.00023   0.00035   0.00058   0.33430
   D13       -2.89057   0.00000   0.00040   0.00032   0.00072  -2.88985
   D14        2.36117   0.00000   0.00026   0.00035   0.00061   2.36178
   D15       -0.86313   0.00000   0.00043   0.00032   0.00075  -0.86238
   D16        3.06114   0.00000   0.00016  -0.00005   0.00011   3.06125
   D17       -0.10264   0.00000   0.00015  -0.00003   0.00011  -0.10252
   D18       -0.00891   0.00000   0.00001  -0.00002  -0.00001  -0.00892
   D19        3.11049   0.00000   0.00000  -0.00001  -0.00001   3.11049
   D20       -3.07337   0.00000  -0.00012   0.00005  -0.00007  -3.07344
   D21        0.07749   0.00000  -0.00012  -0.00003  -0.00015   0.07734
   D22        0.00476   0.00000   0.00001   0.00003   0.00004   0.00480
   D23       -3.12757   0.00000   0.00001  -0.00005  -0.00004  -3.12760
   D24        0.00991   0.00000  -0.00003   0.00000  -0.00003   0.00988
   D25       -2.97118   0.00000  -0.00027   0.00011  -0.00016  -2.97134
   D26       -3.11094   0.00000  -0.00002  -0.00001  -0.00003  -3.11096
   D27        0.19116   0.00000  -0.00026   0.00010  -0.00016   0.19100
   D28        0.00130   0.00000  -0.00003  -0.00003  -0.00006   0.00125
   D29       -3.13692   0.00000   0.00005  -0.00001   0.00004  -3.13688
   D30        3.13359   0.00000  -0.00003   0.00005   0.00002   3.13361
   D31       -0.00463   0.00000   0.00005   0.00007   0.00012  -0.00452
   D32       -0.00675   0.00000   0.00003   0.00002   0.00005  -0.00670
   D33        2.97537   0.00000   0.00035  -0.00009   0.00026   2.97563
   D34        3.13140   0.00000  -0.00004   0.00000  -0.00005   3.13135
   D35       -0.16967   0.00000   0.00027  -0.00011   0.00016  -0.16951
   D36        0.81015   0.00000  -0.00022   0.00008  -0.00014   0.81001
   D37        3.00207   0.00001  -0.00009   0.00001  -0.00008   3.00199
   D38       -1.20700  -0.00001  -0.00061  -0.00017  -0.00078  -1.20779
   D39       -2.14058   0.00000  -0.00055   0.00021  -0.00034  -2.14092
   D40        0.05134   0.00001  -0.00043   0.00014  -0.00028   0.05106
   D41        2.12545  -0.00001  -0.00094  -0.00004  -0.00098   2.12447
   D42       -1.04815   0.00000  -0.00060   0.00033  -0.00027  -1.04842
   D43        1.06280   0.00000  -0.00040   0.00020  -0.00020   1.06260
   D44        3.09115   0.00000  -0.00047   0.00029  -0.00019   3.09097
   D45       -3.13398   0.00000  -0.00059   0.00032  -0.00026  -3.13424
   D46       -1.02303   0.00000  -0.00038   0.00019  -0.00019  -1.02322
   D47        1.00532   0.00000  -0.00046   0.00028  -0.00018   1.00514
   D48        1.06368   0.00000  -0.00068   0.00033  -0.00035   1.06333
   D49       -3.10856   0.00000  -0.00048   0.00020  -0.00027  -3.10883
   D50       -1.08021   0.00000  -0.00055   0.00029  -0.00026  -1.08047
   D51        1.51953   0.00000  -0.00180   0.00079  -0.00101   1.51852
   D52       -1.55986   0.00000  -0.00172   0.00121  -0.00050  -1.56036
   D53       -0.59780   0.00000  -0.00190   0.00089  -0.00101  -0.59882
   D54        2.60599   0.00001  -0.00182   0.00132  -0.00051   2.60549
   D55       -2.62201  -0.00001  -0.00188   0.00080  -0.00108  -2.62309
   D56        0.58178   0.00000  -0.00180   0.00123  -0.00057   0.58121
   D57       -3.08665   0.00000   0.00015   0.00026   0.00041  -3.08625
   D58        0.03511   0.00001  -0.00004   0.00037   0.00033   0.03544
   D59        0.00149   0.00000   0.00008  -0.00011  -0.00003   0.00146
   D60        3.12326   0.00000  -0.00011   0.00000  -0.00012   3.12314
   D61        3.09257   0.00000  -0.00014  -0.00022  -0.00035   3.09221
   D62       -0.05785   0.00000  -0.00016  -0.00031  -0.00047  -0.05832
   D63       -0.00091   0.00000  -0.00008   0.00011   0.00003  -0.00088
   D64        3.13185   0.00000  -0.00010   0.00002  -0.00008   3.13177
   D65       -0.00155   0.00000  -0.00005   0.00007   0.00002  -0.00152
   D66        3.06103   0.00001  -0.00012   0.00024   0.00012   3.06115
   D67       -3.12460   0.00000   0.00013  -0.00003   0.00010  -3.12450
   D68       -0.06202   0.00000   0.00006   0.00013   0.00020  -0.06182
   D69       -0.00002   0.00000   0.00006  -0.00008  -0.00002  -0.00004
   D70       -3.13693   0.00000  -0.00020  -0.00005  -0.00026  -3.13719
   D71       -3.13276   0.00000   0.00007   0.00002   0.00009  -3.13266
   D72        0.01352   0.00000  -0.00018   0.00004  -0.00014   0.01338
   D73        0.00094   0.00000   0.00000   0.00000   0.00000   0.00094
   D74       -3.05631  -0.00001   0.00005  -0.00018  -0.00012  -3.05644
   D75        3.13772   0.00000   0.00026  -0.00002   0.00024   3.13796
   D76        0.08047   0.00000   0.00032  -0.00020   0.00012   0.08059
   D77       -0.21959  -0.00001  -0.00019  -0.00046  -0.00065  -0.22024
   D78       -2.40110  -0.00001  -0.00029  -0.00034  -0.00063  -2.40172
   D79        1.75935   0.00001   0.00000  -0.00029  -0.00029   1.75906
   D80        2.82426   0.00000  -0.00026  -0.00025  -0.00052   2.82374
   D81        0.64275  -0.00001  -0.00036  -0.00013  -0.00049   0.64226
   D82       -1.47999   0.00001  -0.00007  -0.00008  -0.00015  -1.48015
   D83       -1.06647   0.00000   0.00003   0.00010   0.00014  -1.06633
   D84        3.08892   0.00000   0.00006   0.00009   0.00015   3.08907
   D85        1.06135   0.00000   0.00006   0.00008   0.00014   1.06149
   D86        1.06035   0.00000   0.00002   0.00012   0.00014   1.06049
   D87       -1.06745   0.00000   0.00005   0.00011   0.00016  -1.06729
   D88       -3.09502   0.00000   0.00005   0.00010   0.00015  -3.09487
   D89        3.13960   0.00000   0.00004   0.00010   0.00014   3.13974
   D90        1.01180   0.00000   0.00007   0.00009   0.00015   1.01195
   D91       -1.01578   0.00000   0.00007   0.00008   0.00014  -1.01563
   D92        0.05551   0.00000  -0.00075  -0.00010  -0.00085   0.05466
   D93       -3.08580   0.00000  -0.00064  -0.00007  -0.00071  -3.08651
   D94        2.18472   0.00000  -0.00077  -0.00008  -0.00085   2.18387
   D95       -0.95659   0.00000  -0.00066  -0.00005  -0.00071  -0.95730
   D96       -2.07336   0.00000  -0.00077  -0.00008  -0.00085  -2.07421
   D97        1.06852   0.00000  -0.00066  -0.00005  -0.00071   1.06781
   D98       -3.13969   0.00000   0.00003   0.00003   0.00006  -3.13963
   D99        0.01450   0.00000   0.00018  -0.00002   0.00016   0.01466
   D100       0.00165   0.00000  -0.00007   0.00001  -0.00006   0.00159
   D101      -3.12734   0.00000   0.00008  -0.00004   0.00004  -3.12730
   D102       3.13977   0.00000  -0.00005   0.00008   0.00003   3.13979
   D103      -0.00212   0.00000  -0.00012  -0.00001  -0.00014  -0.00226
   D104      -0.00160   0.00000   0.00003   0.00010   0.00013  -0.00147
   D105       3.13969   0.00000  -0.00004   0.00001  -0.00003   3.13966
   D106      -0.00112   0.00000   0.00008  -0.00012  -0.00003  -0.00115
   D107       3.11188   0.00000   0.00000  -0.00010  -0.00010   3.11178
   D108       3.12874   0.00000  -0.00006  -0.00007  -0.00012   3.12862
   D109      -0.04144   0.00000  -0.00014  -0.00005  -0.00019  -0.04164
   D110       0.00097  -0.00001   0.00002  -0.00018  -0.00016   0.00081
   D111      -3.13987   0.00000  -0.00002  -0.00009  -0.00011  -3.13998
   D112      -3.14033   0.00000   0.00009  -0.00009   0.00000  -3.14033
   D113       0.00202   0.00000   0.00005   0.00000   0.00005   0.00207
   D114       0.00008   0.00000  -0.00006   0.00018   0.00012   0.00020
   D115      -3.10858   0.00001   0.00003   0.00016   0.00019  -3.10839
   D116       3.14090   0.00000  -0.00002   0.00009   0.00007   3.14097
   D117       0.03224   0.00000   0.00007   0.00007   0.00014   0.03238
   D118      -1.17377   0.00000   0.00004  -0.00016  -0.00011  -1.17388
   D119       1.01743   0.00000   0.00023  -0.00030  -0.00007   1.01736
   D120       3.10785   0.00000   0.00035  -0.00012   0.00022   3.10807
   D121       1.93090   0.00000  -0.00007  -0.00014  -0.00020   1.93070
   D122      -2.16109   0.00000   0.00013  -0.00028  -0.00016  -2.16125
   D123      -0.07067   0.00000   0.00024  -0.00010   0.00014  -0.07053
   D124      -0.49013   0.00000   0.00065  -0.00054   0.00011  -0.49002
   D125       2.49136  -0.00001   0.00041  -0.00080  -0.00039   2.49097
   D126      -2.56054   0.00000   0.00037  -0.00056  -0.00019  -2.56073
   D127       0.42095  -0.00001   0.00014  -0.00082  -0.00069   0.42026
   D128       1.58617   0.00000   0.00040  -0.00065  -0.00025   1.58592
   D129      -1.71552  -0.00001   0.00016  -0.00091  -0.00075  -1.71627
         Item               Value     Threshold  Converged?
 Maximum Force            0.000044     0.000450     YES
 RMS     Force            0.000007     0.000300     YES
 Maximum Displacement     0.005300     0.001800     NO 
 RMS     Displacement     0.000997     0.001200     YES
 Predicted change in Energy=-7.362018D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384199   -2.648140    3.075850
      2          6           0       -3.255077   -3.156745    1.613062
      3          6           0       -2.003828   -2.661395    0.945245
      4          6           0       -1.781289   -1.648889    0.026394
      5          7           0       -0.724652   -3.149587    1.252802
      6          6           0        0.212035   -2.450932    0.550513
      7          7           0       -0.397506   -1.517309   -0.209541
      8          6           0       -2.046034    4.208519    2.700645
      9          6           0       -2.450014    4.131233    1.202553
     10          6           0       -1.449025    3.380332    0.368175
     11          6           0       -1.316819    2.031178    0.085612
     12          7           0       -0.349497    3.983541   -0.260356
     13          6           0        0.399972    3.030722   -0.886007
     14          7           0       -0.162546    1.818677   -0.695018
     15          6           0        5.226609    0.279522    2.435484
     16          6           0        5.698646   -0.033861    0.999595
     17          6           0        4.560591   -0.133154    0.019801
     18          6           0        3.196741    0.059379    0.165121
     19          7           0        4.728874   -0.472515   -1.332734
     20          6           0        3.515523   -0.481405   -1.957094
     21          7           0        2.551375   -0.160213   -1.070717
     22         30           0        0.524479   -0.021121   -1.246507
     23          1           0       -4.314862   -3.020301    3.516798
     24          1           0       -3.404814   -1.552759    3.114261
     25          1           0       -2.556531   -2.998655    3.705414
     26          1           0       -4.118565   -2.818638    1.030161
     27          1           0       -3.281316   -4.254711    1.599311
     28          1           0       -2.514336   -1.039331   -0.477524
     29          1           0       -0.530894   -3.911896    1.893726
     30          1           0        1.273527   -2.632781    0.604064
     31          1           0       -1.955572    3.207181    3.137637
     32          1           0       -2.809254    4.756864    3.262986
     33          1           0       -1.090724    4.730203    2.836127
     34          1           0       -3.422594    3.634076    1.115039
     35          1           0       -2.584291    5.145149    0.802973
     36          1           0       -1.955434    1.223882    0.403008
     37          1           0       -0.149388    4.978372   -0.255700
     38          1           0        1.302477    3.237017   -1.438953
     39          1           0        4.704080    1.242720    2.486122
     40          1           0        4.562096   -0.503711    2.820710
     41          1           0        6.090293    0.338669    3.104988
     42          1           0        6.263149   -0.977512    0.997681
     43          1           0        6.398376    0.746271    0.666355
     44          1           0        2.656670    0.344562    1.053204
     45          1           0        5.617923   -0.678953   -1.776704
     46          1           0        3.373134   -0.713544   -3.000531
     47          8           0       -0.063666   -0.343072   -3.217886
     48          1           0       -0.294746   -1.225326   -3.570168
     49          1           0       -0.267888    0.358058   -3.867480
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554059   0.000000
     3  C    2.538715   1.502322   0.000000
     4  C    3.587060   2.638786   1.385273   0.000000
     5  N    3.263149   2.555952   1.403287   2.207409   0.000000
     6  C    4.398763   3.694325   2.260566   2.211632   1.363345
     7  N    4.581802   3.765015   2.285331   1.409906   2.215808
     8  C    6.996087   7.542661   7.090764   6.444451   7.614724
     9  C    7.095198   7.343790   6.812128   5.936359   7.482629
    10  C    6.886136   6.895284   6.094529   5.051760   6.629263
    11  C    5.925503   5.744953   4.819875   3.709735   5.343530
    12  N    8.019905   7.933207   6.953091   5.818636   7.301500
    13  C    7.890863   7.608512   6.444528   5.243008   6.635925
    14  N    6.674649   6.296491   5.113886   3.894198   5.365968
    15  C    9.117417   9.188216   7.946637   7.657227   6.969579
    16  C    9.676950   9.502520   8.138489   7.713940   7.143571
    17  C    8.876050   8.530254   7.095072   6.520502   6.209102
    18  C    7.688418   7.352954   5.920906   5.264809   5.182454
    19  N    9.486353   8.923355   7.437047   6.753762   6.602473
    20  C    8.810869   8.108296   6.605995   5.775246   5.949933
    21  N    7.656032   7.063763   5.574037   4.710816   5.006740
    22  Zn   6.392320   5.682808   4.262296   3.096203   4.194541
    23  H    1.095022   2.183111   3.476000   4.525780   4.246411
    24  H    1.096248   2.201997   2.810065   3.489985   3.632927
    25  H    1.097381   2.211537   2.835093   3.994753   3.064941
    26  H    2.180184   1.095309   2.122274   2.799771   3.417272
    27  H    2.184451   1.098366   2.144395   3.393296   2.806760
    28  H    3.996422   3.066380   2.217202   1.078356   3.263461
    29  H    3.337042   2.840810   2.152418   3.189298   1.014614
    30  H    5.272985   4.669140   3.295191   3.260928   2.163485
    31  H    6.027402   6.671776   6.264910   5.769890   6.743609
    32  H    7.429647   8.096061   7.813527   7.250235   8.420117
    33  H    7.730293   8.269477   7.684069   7.004591   8.045621
    34  H    6.581222   6.811118   6.455593   5.638151   7.301777
    35  H    8.157277   8.368252   7.829388   6.885263   8.512535
    36  H    4.917113   4.726858   3.923231   2.902582   4.622143
    37  H    8.928992   8.906048   7.952814   6.831052   8.286749
    38  H    8.774020   8.424148   7.169890   5.960615   7.221045
    39  H    8.994822   9.135956   7.912803   7.514764   7.091161
    40  H    8.234517   8.342972   7.161308   7.025537   6.116265
    41  H    9.934177  10.088592   8.898296   8.682738   7.876674
    42  H   10.009051   9.783883   8.436890   8.130629   7.322045
    43  H   10.631391  10.455570   9.071219   8.547121   8.139972
    44  H    7.038427   6.893572   5.546862   4.972290   4.866441
    45  H   10.414565   9.816317   8.332477   7.677257   7.450516
    46  H    9.291211   8.437277   6.948021   6.050225   6.388818
    47  O    7.479999   6.437384   5.144950   3.896247   5.319819
    48  H    7.465834   6.273740   5.037084   3.914649   5.210436
    49  H    8.182814   7.163342   5.940784   4.634703   6.223303
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349398   0.000000
     8  C    7.353246   6.631134   0.000000
     9  C    7.129976   6.173559   1.553529   0.000000
    10  C    6.065971   5.042454   2.546120   1.504000   0.000000
    11  C    4.758449   3.677501   3.480081   2.634752   1.384752
    12  N    6.509630   5.501295   3.419997   2.563998   1.402810
    13  C    5.669871   4.666708   4.498246   3.700760   2.261413
    14  N    4.463320   3.379305   4.559539   3.765793   2.285645
    15  C    6.012858   6.469578   8.270348   8.676770   7.645448
    16  C    6.012222   6.389499   8.992854   9.153680   7.946358
    17  C    4.956177   5.152786   8.347726   8.290505   6.970038
    18  C    3.919013   3.942706   7.150590   7.038615   5.714289
    19  N    5.278502   5.350974   9.169493   8.897112   7.476895
    20  C    4.591314   4.408949   8.638335   8.176028   6.705716
    21  N    3.653532   3.358457   7.378696   6.971237   5.532546
    22  Zn   3.038237   2.040572   6.330671   5.664587   4.251094
    23  H    5.442042   5.611619   7.620337   7.744535   7.687324
    24  H    4.523396   4.482501   5.933775   6.072399   5.975072
    25  H    4.233008   4.709846   7.294760   7.557179   7.283900
    26  H    4.372570   4.132384   7.514442   7.149439   6.781733
    27  H    4.069041   4.368258   8.623522   8.436382   7.947759
    28  H    3.237680   2.186606   6.153047   5.437051   4.624231
    29  H    2.119098   3.189917   8.299874   8.297751   7.506455
    30  H    1.078287   2.167621   7.887872   7.744341   6.604957
    31  H    6.588321   5.995997   1.096277   2.200658   2.820725
    32  H    8.272727   7.565727   1.095178   2.183084   3.482096
    33  H    7.647870   6.984845   1.096871   2.207940   2.835722
    34  H    7.110312   6.119023   2.176936   1.095781   2.125363
    35  H    8.098372   7.084883   2.183611   1.098053   2.143002
    36  H    4.268951   3.211929   3.767678   3.055580   2.215387
    37  H    7.481655   6.500582   3.595819   2.852547   2.152210
    38  H    6.123708   5.196634   5.412265   4.675293   3.294998
    39  H    6.129284   6.396135   7.376044   7.821261   6.849510
    40  H    5.279062   5.899785   8.117075   8.559838   7.565335
    41  H    6.990074   7.518131   9.018817   9.536228   8.578064
    42  H    6.243950   6.790662   9.941706  10.102497   8.880580
    43  H    6.964650   7.216301   9.350592   9.488914   8.283049
    44  H    3.747496   3.793294   6.305525   6.359198   5.151883
    45  H    6.146501   6.272497  10.132634   9.854210   8.427340
    46  H    5.061717   4.759557   9.278873   8.662957   7.166674
    47  O    4.326652   3.246601   7.725010   6.727135   5.351896
    48  H    4.328851   3.374852   8.480376   7.491112   6.168873
    49  H    5.257320   4.112702   7.818447   6.686087   5.335729
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.206157   0.000000
    13  C    2.211448   1.364187   0.000000
    14  N    1.409570   2.215969   1.349798   0.000000
    15  C    7.169843   7.216666   6.472853   6.419660   0.000000
    16  C    7.369973   7.369331   6.404929   6.376299   1.543634
    17  C    6.263594   6.413628   5.304842   5.160294   2.539568
    18  C    4.926108   5.306212   4.213747   3.888416   3.053421
    19  N    6.695565   6.840781   5.586737   5.438955   3.874631
    20  C    5.816980   6.144351   4.815488   4.517898   4.775099
    21  N    4.593715   5.122738   3.852884   3.379722   4.432120
    22  Zn   3.062165   4.215880   3.075582   2.039853   5.979755
    23  H    6.802848   8.890716   8.844729   7.641782  10.153707
    24  H    5.135858   7.167539   7.175432   6.032370   8.849828
    25  H    6.319736   8.327628   8.134828   6.949939   8.540283
    26  H    5.680023   7.882953   7.635698   6.334905   9.945140
    27  H    6.757435   8.939951   8.532656   7.202549   9.676944
    28  H    3.343530   5.473841   5.022487   3.707617   8.375394
    29  H    6.261556   8.186019   7.536137   6.298948   7.142152
    30  H    5.360149   6.867106   5.921036   4.854420   5.240464
    31  H    3.332543   3.837782   4.665772   4.453328   7.787678
    32  H    4.444370   4.366048   5.522032   5.594980   9.236149
    33  H    3.860206   3.270341   4.354847   4.669848   7.738073
    34  H    2.839593   3.384932   4.356630   4.147275   9.370450
    35  H    3.437718   2.733918   4.028558   4.378840   9.346100
    36  H    1.077170   3.261105   3.236382   2.184924   7.523598
    37  H    3.188313   1.014767   2.119533   3.190116   7.630400
    38  H    3.261757   2.162269   1.078342   2.170580   6.257543
    39  H    6.529575   6.371334   5.752700   5.842553   1.096973
    40  H    6.961901   7.331586   6.599640   6.330567   1.097011
    41  H    8.175973   8.129055   7.453519   7.465151   1.094388
    42  H    8.206095   8.361925   7.347861   7.209262   2.172976
    43  H    7.842990   7.541387   6.603742   6.785948   2.172720
    44  H    4.423746   4.899454   4.008576   3.630052   2.918821
    45  H    7.674873   7.723229   6.463903   6.389211   4.337549
    46  H    6.249275   6.590079   5.227852   4.922252   5.828534
    47  O    4.256825   5.248644   4.127361   3.323823   7.767576
    48  H    5.001418   6.171721   5.079498   4.189262   8.295649
    49  H    4.418883   5.114893   4.059354   3.494141   8.361999
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505000   0.000000
    18  C    2.639047   1.385017   0.000000
    19  N    2.563715   1.404577   2.207693   0.000000
    20  C    3.702477   2.263087   2.213112   1.364597   0.000000
    21  N    3.769280   2.286244   1.411387   2.215330   1.348485
    22  Zn   5.640668   4.231581   3.023269   4.229435   3.108559
    23  H   10.748278   9.966859   8.783072  10.573473   9.885566
    24  H    9.468466   8.662484   7.407897   9.332714   8.646242
    25  H    9.179292   8.511654   7.415213   9.210941   8.675850
    26  H   10.204585   9.141138   7.908538   9.453292   8.524415
    27  H    9.940571   8.998754   7.914132   9.330864   8.548852
    28  H    8.405113   7.150040   5.851201   7.315514   6.233747
    29  H    7.392279   6.611634   5.714399   7.064314   6.555194
    30  H    5.147087   4.170646   3.337536   4.511912   4.026722
    31  H    8.582694   7.958587   6.729847   8.843426   8.336356
    32  H   10.022891   9.420463   8.230134  10.261112   9.730956
    33  H    8.494981   7.970024   6.879915   8.849599   8.447091
    34  H    9.831791   8.895100   7.582638   9.449979   8.632071
    35  H    9.770765   8.917576   7.726076   9.465821   8.745502
    36  H    7.779639   6.666857   5.287492   7.111297   6.197537
    37  H    7.803701   6.956112   5.964072   7.393890   6.792310
    38  H    5.997621   4.909309   4.032204   5.050951   4.358062
    39  H    2.197404   2.827783   3.009886   4.186443   4.911969
    40  H    2.197491   2.825315   3.038654   4.156908   4.891138
    41  H    2.173671   3.475771   4.134425   4.712203   5.738174
    42  H    1.099610   2.137263   3.342327   2.835464   4.065251
    43  H    1.099671   2.137492   3.312631   2.875592   4.086626
    44  H    3.065893   2.218343   1.077821   3.264099   3.237552
    45  H    2.851403   2.154827   3.190288   1.014955   2.119351
    46  H    4.676642   3.296864   3.263414   2.162792   1.078389
    47  O    7.147517   5.648932   4.715608   5.151601   3.797279
    48  H    7.630405   6.136368   5.271938   5.550639   4.203995
    49  H    7.709835   6.218236   5.324917   5.664135   4.320703
                   21         22         23         24         25
    21  N    0.000000
    22  Zn   2.039253   0.000000
    23  H    8.739028   7.423165   0.000000
    24  H    7.411437   6.066428   1.773106   0.000000
    25  H    7.547110   6.548271   1.768551   1.777543   0.000000
    26  H    7.481244   5.879386   2.502511   2.540740   3.103116
    27  H    7.610141   6.364436   2.503746   3.100141   2.557080
    28  H    5.175534   3.295828   4.808404   3.735971   4.619275
    29  H    5.688886   5.110089   4.212805   3.913394   2.866955
    30  H    3.248288   3.287317   6.313817   5.417971   4.941820
    31  H    7.025820   5.982751   6.670198   4.975729   6.260664
    32  H    8.467288   7.367390   7.925627   6.339412   7.772238
    33  H    7.241856   6.469301   8.421917   6.701341   7.914511
    34  H    7.406920   5.875096   7.130590   5.558818   7.173090
    35  H    7.617916   6.368294   8.776918   7.132831   8.645604
    36  H    4.939526   3.228143   5.768507   4.142623   5.394165
    37  H    5.862032   5.141082   9.775565   8.038041   9.225926
    38  H    3.638202   3.355261   9.760532   8.113710   8.957681
    39  H    4.387877   5.744465  10.028807   8.600199   8.496611
    40  H    4.393654   5.751304   9.253008   8.041040   7.594886
    41  H    5.496302   7.074125  10.941642   9.681665   9.287939
    42  H    4.327067   6.235654  11.064052   9.913643   9.444765
    43  H    4.317239   6.224997  11.708355  10.362447  10.171072
    44  H    2.185618   3.157314   8.123661   6.677527   6.737120
    45  H    3.189236   5.163043  11.496230  10.300235  10.112187
    46  H    2.169250   3.416267  10.339342   9.167090   9.238634
    47  O    3.388541   2.082283   8.402154   7.261039   7.822952
    48  H    3.934733   2.742379   8.343163   7.379792   7.822689
    49  H    4.004839   2.764259   9.072975   7.888994   8.593843
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.757050   0.000000
    28  H    2.830654   3.903866   0.000000
    29  H    3.848681   2.787297   4.220012   0.000000
    30  H    5.412094   4.936372   4.249332   2.560332   0.000000
    31  H    6.740214   7.733297   5.604861   7.366022   7.138013
    32  H    8.005500   9.176009   6.904655   9.067149   8.851317
    33  H    8.331526   9.330439   6.804004   8.711338   8.048933
    34  H    6.490692   7.904899   5.020151   8.118496   7.847811
    35  H    8.113416   9.459248   6.316040   9.350735   8.684384
    36  H    4.627572   5.762299   2.491955   5.534237   5.033931
    37  H    8.843142   9.924709   6.469538   9.154367   7.790605
    38  H    8.494420   9.293448   5.812018   8.097836   6.215245
    39  H    9.821075   9.735231   8.129974   7.370614   5.507299
    40  H    9.160722   8.779574   7.825671   6.197868   4.501238
    41  H   10.885508  10.544821   9.421938   7.960815   6.187517
    42  H   10.543755  10.109342   8.900802   7.454698   5.271733
    43  H   11.110670  10.935111   9.161510   8.439179   6.138888
    44  H    7.477311   7.530685   5.567548   5.383723   3.313515
    45  H   10.356444  10.167594   8.243262   7.856966   5.325342
    46  H    8.763758   8.830635   6.413579   7.030266   4.591832
    47  O    6.373110   6.989962   3.741676   6.251670   4.651683
    48  H    6.190579   6.694796   3.811249   6.093239   4.675963
    49  H    6.993283   7.761713   4.300119   7.175875   5.596051
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.773697   0.000000
    33  H    1.777207   1.770950   0.000000
    34  H    2.534817   2.500103   3.098590   0.000000
    35  H    3.098656   2.500608   2.556685   1.755984   0.000000
    36  H    3.378116   4.624980   4.354547   2.910082   3.991462
    37  H    4.232512   4.416459   3.241466   3.794725   2.660330
    38  H    5.617913   6.428413   5.121848   5.385798   4.875876
    39  H    6.973847   8.330842   6.772356   8.581450   8.436961
    40  H    7.506741   9.066756   7.703796   9.153462   9.330152
    41  H    8.541977   9.937170   8.421690  10.262292  10.180861
    42  H    9.467757  10.969191   9.488800  10.728193  10.761137
    43  H    9.052722  10.373418   8.755927  10.246570  10.002855
    44  H    5.814828   7.363957   6.037849   6.912465   7.111675
    45  H    9.829070  11.223364   9.774617  10.425706  10.385144
    46  H    9.024649  10.362380   9.144779   9.056579   9.180514
    47  O    7.521721   8.691910   7.965177   6.773060   7.255441
    48  H    8.209757   9.423446   8.783082   7.439649   8.059114
    49  H    7.748383   8.755089   8.045562   6.746107   7.077789
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.218043   0.000000
    38  H    4.249649   2.557404   0.000000
    39  H    6.977740   6.710353   5.563662   0.000000
    40  H    7.162965   7.855929   6.539334   1.783853   0.000000
    41  H    8.533348   8.470814   7.209092   1.766887   1.767995
    42  H    8.529061   8.841048   6.950374   3.094443   2.538011
    43  H    8.371596   7.850738   6.050151   2.535479   3.094451
    44  H    4.739986   5.573095   4.051047   2.655528   2.733916
    45  H    8.107260   8.220745   5.837120   4.764412   4.720350
    46  H    6.612967   7.234650   4.725788   5.975093   5.945125
    47  O    4.375501   6.090949   4.224688   7.601437   7.608425
    48  H    4.954052   7.035104   5.196701   8.231535   8.059341
    49  H    4.672744   5.865688   4.080710   8.116117   8.294775
                   41         42         43         44         45
    41  H    0.000000
    42  H    2.490573   0.000000
    43  H    2.491584   1.760536   0.000000
    44  H    3.999953   3.841568   3.783040   0.000000
    45  H    5.008953   2.864030   2.934094   4.221964   0.000000
    46  H    6.765166   4.940401   4.972846   4.250373   2.556955
    47  O    8.849561   7.629030   7.617873   5.110311   5.871139
    48  H    9.368699   7.995789   8.162916   5.705346   6.202797
    49  H    9.436216   8.252756   8.071273   5.724191   6.331628
                   46         47         48         49
    46  H    0.000000
    47  O    3.463537   0.000000
    48  H    3.746966   0.977687   0.000000
    49  H    3.893196   0.977376   1.611279   0.000000
 Stoichiometry    C15H26N6OZn(2+)
 Framework group  C1[X(C15H26N6OZn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.372404   -3.013239    1.904051
      2          6           0       -3.905034   -3.435498    0.483360
      3          6           0       -2.546782   -2.890438    0.144193
      4          6           0       -2.145371   -1.824598   -0.644372
      5          7           0       -1.359413   -3.383133    0.706883
      6          6           0       -0.304308   -2.636172    0.273858
      7          7           0       -0.747358   -1.666272   -0.553109
      8          6           0       -3.138403    3.866270    2.211999
      9          6           0       -3.191955    3.871470    0.659402
     10          6           0       -2.011856    3.179577    0.034369
     11          6           0       -1.789017    1.850274   -0.283172
     12          7           0       -0.812659    3.828584   -0.295166
     13          6           0        0.079895    2.920665   -0.785100
     14          7           0       -0.483852    1.694250   -0.792178
     15          6           0        4.092738    0.029588    3.390615
     16          6           0        4.883627   -0.196015    2.084322
     17          6           0        3.998636   -0.249727    0.868209
     18          6           0        2.633214   -0.079083    0.710810
     19          7           0        4.475458   -0.509001   -0.427266
     20          6           0        3.434873   -0.493661   -1.309916
     21          7           0        2.288565   -0.233381   -0.649125
     22         30           0        0.351065   -0.104008   -1.271949
     23          1           0       -5.369983   -3.419158    2.101887
     24          1           0       -4.425750   -1.922139    1.995771
     25          1           0       -3.700551   -3.391402    2.684981
     26          1           0       -4.622028   -3.072756   -0.260978
     27          1           0       -3.902828   -4.531054    0.404863
     28          1           0       -2.759248   -1.194153   -1.267707
     29          1           0       -1.298262   -4.179173    1.332999
     30          1           0        0.721509   -2.810526    0.556707
     31          1           0       -3.126455    2.842352    2.603502
     32          1           0       -4.020978    4.373916    2.615450
     33          1           0       -2.250294    4.388502    2.588379
     34          1           0       -4.108263    3.370793    0.327079
     35          1           0       -3.255304    4.905366    0.295031
     36          1           0       -2.464501    1.019902   -0.162753
     37          1           0       -0.641158    4.823385   -0.191667
     38          1           0        1.079056    3.167177   -1.107174
     39          1           0        3.550770    0.983172    3.373350
     40          1           0        3.376180   -0.780919    3.572426
     41          1           0        4.781453    0.058436    4.240629
     42          1           0        5.455037   -1.132485    2.159537
     43          1           0        5.622819    0.608743    1.960881
     44          1           0        1.900352    0.149253    1.467430
     45          1           0        5.446183   -0.680924   -0.668657
     46          1           0        3.536942   -0.666697   -2.369427
     47          8           0        0.230477   -0.317584   -3.339737
     48          1           0        0.104753   -1.180283   -3.782249
     49          1           0        0.162466    0.417779   -3.979955
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1979838      0.1527115      0.1181177
 Standard basis: LANL2DZ (5D, 7F)
 There are   270 symmetry adapted cartesian basis functions of A   symmetry.
 There are   268 symmetry adapted basis functions of A   symmetry.
   268 basis functions,   693 primitive gaussians,   270 cartesian basis functions
    88 alpha electrons       88 beta electrons
       nuclear repulsion energy      2015.8025027437 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12815 LenP2D=   49858.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   268 RedAO= T EigKep=  1.61D-03  NBF=   268
 NBsUse=   268 1.00D-06 EigRej= -1.00D+00 NBFU=   268
 Initial guess from the checkpoint file:  "crystal_high_re_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000043    0.000018   -0.000074 Ang=  -0.01 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1056.09090230     A.U. after    7 cycles
            NFock=  7  Conv=0.48D-08     -V/T= 1.9603
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12815 LenP2D=   49858.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000001079    0.000003151    0.000002159
      3        6           0.000009973   -0.000007419    0.000011319
      4        6          -0.000002311    0.000009026   -0.000014279
      5        7          -0.000007089   -0.000001028   -0.000003260
      6        6          -0.000000628    0.000004540   -0.000001356
      7        7           0.000009089   -0.000009952    0.000011079
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000001298    0.000007689   -0.000007298
     10        6           0.000001884    0.000002688   -0.000006985
     11        6          -0.000006070   -0.000007877    0.000007903
     12        7          -0.000008832    0.000001676    0.000008351
     13        6           0.000002703   -0.000010167   -0.000012270
     14        7           0.000016911    0.000010222    0.000002218
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000002930    0.000000030   -0.000000333
     17        6           0.000016546   -0.000012917   -0.000015447
     18        6          -0.000020687    0.000003752    0.000005262
     19        7           0.000001762    0.000009514    0.000006521
     20        6          -0.000008935   -0.000010070    0.000006868
     21        7           0.000010663    0.000003648   -0.000018750
     22       30          -0.000031391   -0.000018548   -0.000000640
     23        1           0.000000513   -0.000000384   -0.000000952
     24        1           0.000000633    0.000001103    0.000000712
     25        1           0.000000122    0.000000603    0.000001108
     26        1           0.000000689    0.000001947   -0.000001368
     27        1          -0.000000496   -0.000000935   -0.000000983
     28        1          -0.000001088    0.000000304    0.000001841
     29        1           0.000001186    0.000001013    0.000001616
     30        1          -0.000000184   -0.000001767    0.000000755
     31        1          -0.000000554   -0.000003536    0.000000933
     32        1           0.000002146   -0.000001213    0.000001650
     33        1           0.000001301    0.000003688   -0.000002466
     34        1          -0.000004463   -0.000001403    0.000002802
     35        1           0.000000210    0.000000662    0.000002168
     36        1          -0.000002684   -0.000000449   -0.000002456
     37        1          -0.000000441    0.000000057   -0.000003444
     38        1           0.000003925    0.000000109    0.000003091
     39        1          -0.000000165    0.000001719   -0.000001528
     40        1          -0.000000622   -0.000001760   -0.000000316
     41        1           0.000000555   -0.000000473   -0.000000350
     42        1           0.000000518    0.000000039    0.000002495
     43        1           0.000002180    0.000001332   -0.000000344
     44        1           0.000000277    0.000001409    0.000000558
     45        1           0.000000105    0.000000361   -0.000001202
     46        1           0.000002515    0.000002706   -0.000000769
     47        8           0.000024950    0.000024493   -0.000000236
     48        1           0.000001135   -0.000007085    0.000017276
     49        1          -0.000010406    0.000001499   -0.000010376
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000031391 RMS     0.000007114

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000028126 RMS     0.000003858
 Search for a local minimum.
 Step number  51 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   34   40   41   43   44
                                                     45   46   47   48   49
                                                     50   51
 DE= -1.19D-07 DEPred=-7.36D-08 R= 1.62D+00
 Trust test= 1.62D+00 RLast= 4.36D-03 DXMaxT set to 9.40D-01
 ITU=  0  0  0  0  1  1  0  1  1 -1  0  0  0  0  0  0 -1  1  1  0
 ITU=  1  0  0  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00022   0.00058   0.00156   0.00184   0.00214
     Eigenvalues ---    0.00232   0.00239   0.00250   0.00552   0.00876
     Eigenvalues ---    0.01105   0.01329   0.01427   0.01460   0.01673
     Eigenvalues ---    0.01715   0.01834   0.01848   0.01874   0.01921
     Eigenvalues ---    0.01993   0.02044   0.02052   0.02218   0.02254
     Eigenvalues ---    0.02419   0.03160   0.03499   0.04056   0.04079
     Eigenvalues ---    0.04188   0.04372   0.04451   0.04740   0.04880
     Eigenvalues ---    0.05259   0.05298   0.05319   0.05333   0.05375
     Eigenvalues ---    0.05434   0.05520   0.05552   0.05568   0.05626
     Eigenvalues ---    0.06729   0.06999   0.08980   0.09185   0.09400
     Eigenvalues ---    0.09425   0.09770   0.11282   0.11466   0.12141
     Eigenvalues ---    0.12785   0.12899   0.12989   0.14714   0.15706
     Eigenvalues ---    0.15900   0.15969   0.15985   0.15995   0.15998
     Eigenvalues ---    0.16000   0.16000   0.16002   0.16003   0.16014
     Eigenvalues ---    0.16016   0.16022   0.16039   0.16070   0.16091
     Eigenvalues ---    0.16121   0.16428   0.16840   0.19313   0.21075
     Eigenvalues ---    0.21931   0.22720   0.22826   0.22928   0.23152
     Eigenvalues ---    0.23582   0.23996   0.24349   0.24806   0.25266
     Eigenvalues ---    0.26899   0.27381   0.27494   0.28188   0.31877
     Eigenvalues ---    0.32190   0.32903   0.33690   0.33736   0.33767
     Eigenvalues ---    0.33836   0.33861   0.33953   0.34001   0.34061
     Eigenvalues ---    0.34075   0.34135   0.34185   0.34236   0.34256
     Eigenvalues ---    0.34417   0.35686   0.35750   0.36166   0.36199
     Eigenvalues ---    0.36350   0.36350   0.36438   0.38615   0.39677
     Eigenvalues ---    0.39968   0.42614   0.42981   0.43449   0.44916
     Eigenvalues ---    0.45430   0.45559   0.45576   0.45983   0.46355
     Eigenvalues ---    0.48181   0.49328   0.49937   0.52134   0.53120
     Eigenvalues ---    0.54528   0.55260   0.568961000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    51   50   49   48   47
 RFO step:  Lambda=-1.02049039D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    1.27441   -0.12230   -0.36810    0.21960   -0.00361
 Iteration  1 RMS(Cart)=  0.00080539 RMS(Int)=  0.00000020
 Iteration  2 RMS(Cart)=  0.00000033 RMS(Int)=  0.00000006
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39521   0.00000   0.00000   0.00000   0.00000  -6.39521
    Y1       -5.00426   0.00000   0.00000   0.00000   0.00000  -5.00426
    Z1        5.81251   0.00000   0.00000   0.00000   0.00000   5.81251
    X8       -3.86644   0.00000   0.00000   0.00000   0.00000  -3.86644
    Y8        7.95295   0.00000   0.00000   0.00000   0.00000   7.95295
    Z8        5.10348  -0.00001   0.00000   0.00000   0.00000   5.10348
   X15        9.87686   0.00000   0.00000   0.00000   0.00000   9.87686
   Y15        0.52822   0.00000   0.00000   0.00000   0.00000   0.52822
   Z15        4.60240  -0.00001   0.00000   0.00000   0.00000   4.60240
    R1        2.93675   0.00000   0.00000  -0.00001  -0.00001   2.93674
    R2        2.06929   0.00000   0.00000   0.00000   0.00000   2.06929
    R3        2.07161   0.00000   0.00000   0.00000   0.00000   2.07161
    R4        2.07375   0.00000   0.00000   0.00000   0.00000   2.07375
    R5        2.83898   0.00000   0.00001  -0.00001   0.00000   2.83897
    R6        2.06983   0.00000   0.00000   0.00000   0.00000   2.06984
    R7        2.07561   0.00000   0.00000   0.00000   0.00000   2.07561
    R8        2.61779   0.00001   0.00000   0.00001   0.00001   2.61780
    R9        2.65183  -0.00001  -0.00001   0.00000  -0.00001   2.65181
   R10        2.66434   0.00000  -0.00001   0.00000  -0.00001   2.66432
   R11        2.03780   0.00000   0.00000   0.00000   0.00000   2.03780
   R12        2.57635   0.00000   0.00001   0.00000   0.00001   2.57636
   R13        1.91734   0.00000   0.00000   0.00000   0.00000   1.91734
   R14        2.54999   0.00000   0.00000   0.00000   0.00000   2.54999
   R15        2.03767   0.00000   0.00000   0.00000   0.00000   2.03767
   R16        3.85612   0.00000   0.00001   0.00001   0.00002   3.85614
   R17        2.93574   0.00001   0.00004   0.00000   0.00004   2.93578
   R18        2.07166   0.00000   0.00003   0.00000   0.00003   2.07169
   R19        2.06959   0.00000  -0.00001   0.00000  -0.00001   2.06958
   R20        2.07279   0.00000   0.00002  -0.00001   0.00001   2.07280
   R21        2.84215   0.00001  -0.00002   0.00003   0.00001   2.84216
   R22        2.07073   0.00000   0.00002   0.00001   0.00002   2.07075
   R23        2.07502   0.00000   0.00002  -0.00002   0.00001   2.07503
   R24        2.61680   0.00001   0.00001   0.00001   0.00002   2.61682
   R25        2.65093   0.00000   0.00001  -0.00001   0.00000   2.65093
   R26        2.66370   0.00001  -0.00002   0.00003   0.00001   2.66371
   R27        2.03556   0.00000   0.00001  -0.00001   0.00000   2.03556
   R28        2.57794   0.00001   0.00000   0.00001   0.00001   2.57795
   R29        1.91763   0.00000   0.00001  -0.00001   0.00000   1.91763
   R30        2.55075  -0.00001   0.00001  -0.00001  -0.00001   2.55074
   R31        2.03777   0.00000   0.00000   0.00000   0.00000   2.03778
   R32        3.85476   0.00000   0.00003  -0.00001   0.00002   3.85478
   R33        2.91705   0.00000   0.00002   0.00000   0.00002   2.91707
   R34        2.07298   0.00000   0.00002  -0.00001   0.00001   2.07299
   R35        2.07305   0.00000   0.00001   0.00000   0.00001   2.07306
   R36        2.06809   0.00000   0.00000   0.00000   0.00000   2.06809
   R37        2.84404   0.00000   0.00000   0.00000   0.00000   2.84404
   R38        2.07796   0.00000   0.00002  -0.00001   0.00001   2.07797
   R39        2.07808   0.00000   0.00001   0.00000   0.00001   2.07809
   R40        2.61730   0.00002  -0.00001   0.00002   0.00002   2.61732
   R41        2.65427  -0.00001   0.00001  -0.00002  -0.00001   2.65426
   R42        2.66713   0.00000  -0.00002   0.00000  -0.00002   2.66711
   R43        2.03679   0.00000   0.00000   0.00000   0.00000   2.03679
   R44        2.57871   0.00000   0.00002   0.00000   0.00002   2.57873
   R45        1.91799   0.00000   0.00000   0.00000   0.00000   1.91799
   R46        2.54827   0.00000   0.00000  -0.00001  -0.00001   2.54826
   R47        2.03786   0.00000   0.00000   0.00000   0.00000   2.03786
   R48        3.85363   0.00000  -0.00001   0.00002   0.00001   3.85364
   R49        3.93495  -0.00001  -0.00003  -0.00003  -0.00006   3.93488
   R50        1.84756   0.00000   0.00001  -0.00001   0.00001   1.84757
   R51        1.84697   0.00001   0.00001   0.00000   0.00001   1.84699
    A1        1.91603   0.00000   0.00000  -0.00001  -0.00001   1.91603
    A2        1.94074   0.00000   0.00000   0.00001   0.00001   1.94075
    A3        1.95282   0.00000   0.00000   0.00001   0.00001   1.95283
    A4        1.88547   0.00000  -0.00001   0.00000   0.00000   1.88547
    A5        1.87700   0.00000   0.00000  -0.00001  -0.00001   1.87699
    A6        1.88940   0.00000   0.00001  -0.00001  -0.00001   1.88939
    A7        1.96028   0.00000   0.00001   0.00001   0.00003   1.96030
    A8        1.91176   0.00000   0.00000   0.00000   0.00001   1.91177
    A9        1.91448   0.00000  -0.00001   0.00001   0.00000   1.91448
   A10        1.89468   0.00000   0.00000  -0.00003  -0.00003   1.89465
   A11        1.92190   0.00000  -0.00001   0.00000  -0.00001   1.92189
   A12        1.85780   0.00000   0.00001   0.00000   0.00001   1.85780
   A13        2.30453  -0.00001  -0.00001  -0.00003  -0.00004   2.30449
   A14        2.14967   0.00001   0.00002   0.00002   0.00004   2.14971
   A15        1.82680   0.00000   0.00000   0.00002   0.00001   1.82681
   A16        1.91440   0.00000   0.00000  -0.00002  -0.00002   1.91438
   A17        2.23181   0.00000  -0.00001   0.00000   0.00000   2.23180
   A18        2.13677   0.00000   0.00000   0.00002   0.00002   2.13679
   A19        1.91252   0.00000   0.00000  -0.00001  -0.00001   1.91251
   A20        2.18206   0.00000   0.00000   0.00001   0.00001   2.18207
   A21        2.18857   0.00000   0.00000   0.00000   0.00000   2.18856
   A22        1.91172   0.00000   0.00000   0.00000  -0.00001   1.91171
   A23        2.17043   0.00000   0.00000  -0.00001  -0.00001   2.17042
   A24        2.20103   0.00000   0.00001   0.00001   0.00002   2.20105
   A25        1.85930   0.00000   0.00000   0.00001   0.00002   1.85932
   A26        2.21046  -0.00001   0.00005  -0.00006   0.00000   2.21045
   A27        2.20116   0.00001  -0.00003   0.00005   0.00002   2.20118
   A28        1.93950   0.00000  -0.00002   0.00000  -0.00002   1.93948
   A29        1.91648   0.00000   0.00001   0.00001   0.00002   1.91649
   A30        1.94900   0.00000  -0.00002  -0.00002  -0.00003   1.94896
   A31        1.88616   0.00000   0.00000   0.00000   0.00000   1.88615
   A32        1.88948   0.00000  -0.00002   0.00003   0.00001   1.88949
   A33        1.88115   0.00000   0.00005  -0.00002   0.00003   1.88118
   A34        1.96789  -0.00001  -0.00009   0.00000  -0.00010   1.96780
   A35        1.90751   0.00000  -0.00001   0.00000  -0.00001   1.90750
   A36        1.91429   0.00000   0.00002  -0.00002   0.00000   1.91428
   A37        1.89642   0.00000   0.00009   0.00002   0.00011   1.89652
   A38        1.91827   0.00000   0.00001   0.00000   0.00001   1.91827
   A39        1.85598   0.00000  -0.00001   0.00001   0.00000   1.85598
   A40        2.29585   0.00000   0.00006  -0.00001   0.00005   2.29591
   A41        2.15981   0.00000  -0.00008   0.00002  -0.00006   2.15975
   A42        1.82625   0.00000   0.00001  -0.00001   0.00000   1.82625
   A43        1.91566   0.00000   0.00000  -0.00001  -0.00002   1.91564
   A44        2.23124   0.00000  -0.00001   0.00002   0.00001   2.23125
   A45        2.13611   0.00000   0.00001   0.00000   0.00001   2.13613
   A46        1.91321   0.00000  -0.00002   0.00003   0.00002   1.91323
   A47        2.18225   0.00000  -0.00001   0.00000  -0.00002   2.18224
   A48        2.18768   0.00000   0.00003  -0.00003   0.00000   2.18768
   A49        1.91063   0.00000   0.00001  -0.00003  -0.00002   1.91060
   A50        2.16682   0.00000   0.00000   0.00001   0.00001   2.16683
   A51        2.20573   0.00000   0.00000   0.00002   0.00002   2.20575
   A52        1.85902   0.00000   0.00000   0.00002   0.00003   1.85905
   A53        2.16699   0.00000   0.00001  -0.00001   0.00001   2.16700
   A54        2.25398   0.00000  -0.00002  -0.00001  -0.00003   2.25396
   A55        1.94643   0.00000   0.00000  -0.00001  -0.00001   1.94642
   A56        1.94651   0.00000   0.00000   0.00000   0.00000   1.94651
   A57        1.91633   0.00000   0.00000  -0.00001  -0.00001   1.91633
   A58        1.89880   0.00000   0.00000   0.00001   0.00001   1.89881
   A59        1.87573   0.00000  -0.00001   0.00001   0.00001   1.87573
   A60        1.87739   0.00000   0.00000   0.00000   0.00000   1.87739
   A61        1.96898   0.00000  -0.00003   0.00001  -0.00002   1.96896
   A62        1.91010   0.00000   0.00001  -0.00001  -0.00001   1.91009
   A63        1.90969   0.00000   0.00000  -0.00001   0.00000   1.90968
   A64        1.90757   0.00000   0.00001   0.00000   0.00002   1.90759
   A65        1.90783   0.00000   0.00001   0.00000   0.00001   1.90784
   A66        1.85628   0.00000  -0.00001   0.00000  -0.00001   1.85627
   A67        2.30117  -0.00001  -0.00004  -0.00001  -0.00005   2.30112
   A68        2.15585   0.00001   0.00005   0.00001   0.00005   2.15590
   A69        1.82616   0.00000  -0.00001   0.00000   0.00000   1.82616
   A70        1.91428   0.00000   0.00001  -0.00001   0.00000   1.91428
   A71        2.23528   0.00000   0.00000   0.00000   0.00000   2.23528
   A72        2.13356   0.00000  -0.00001   0.00001   0.00000   2.13356
   A73        1.91307   0.00000  -0.00001   0.00000  -0.00001   1.91307
   A74        2.18378   0.00000   0.00000   0.00001   0.00001   2.18379
   A75        2.18633   0.00000   0.00001   0.00000   0.00000   2.18633
   A76        1.91075   0.00000  -0.00001   0.00001   0.00000   1.91075
   A77        2.16702   0.00000   0.00000  -0.00001  -0.00001   2.16701
   A78        2.20542   0.00000   0.00001   0.00000   0.00001   2.20543
   A79        1.86052   0.00000   0.00001   0.00000   0.00001   1.86052
   A80        2.11689  -0.00001  -0.00003   0.00001  -0.00002   2.11687
   A81        2.30532   0.00001   0.00002  -0.00001   0.00001   2.30534
   A82        1.95169   0.00000   0.00005   0.00001   0.00006   1.95175
   A83        1.93400   0.00000   0.00002  -0.00004  -0.00002   1.93398
   A84        1.81329   0.00001   0.00011   0.00001   0.00012   1.81341
   A85        1.95301   0.00000   0.00009   0.00002   0.00010   1.95311
   A86        1.87578   0.00000  -0.00013   0.00017   0.00003   1.87582
   A87        1.93030  -0.00001  -0.00014  -0.00017  -0.00031   1.92998
   A88        2.15007  -0.00003  -0.00019  -0.00019  -0.00038   2.14969
   A89        2.18626   0.00002   0.00020   0.00012   0.00033   2.18659
   A90        1.93742   0.00001  -0.00002   0.00003   0.00000   1.93743
    D1        3.12696   0.00000   0.00004  -0.00005  -0.00001   3.12696
    D2        1.02021   0.00000   0.00003  -0.00002   0.00001   1.02021
    D3       -1.01289   0.00000   0.00003  -0.00003   0.00000  -1.01290
    D4        1.04150   0.00000   0.00004  -0.00005  -0.00001   1.04149
    D5       -1.06526   0.00000   0.00003  -0.00003   0.00000  -1.06525
    D6       -3.09836   0.00000   0.00003  -0.00004   0.00000  -3.09836
    D7       -1.07366   0.00000   0.00004  -0.00005  -0.00002  -1.07367
    D8        3.10277   0.00000   0.00003  -0.00003   0.00000   3.10277
    D9        1.06967   0.00000   0.00002  -0.00004  -0.00001   1.06966
   D10       -1.78227   0.00000  -0.00018  -0.00020  -0.00039  -1.78266
   D11        1.27676   0.00000  -0.00006  -0.00017  -0.00023   1.27653
   D12        0.33430   0.00000  -0.00017  -0.00021  -0.00038   0.33392
   D13       -2.88985   0.00000  -0.00005  -0.00018  -0.00022  -2.89008
   D14        2.36178   0.00000  -0.00017  -0.00023  -0.00040   2.36138
   D15       -0.86238   0.00000  -0.00005  -0.00019  -0.00024  -0.86262
   D16        3.06125   0.00000   0.00012   0.00001   0.00013   3.06138
   D17       -0.10252   0.00000   0.00011   0.00004   0.00015  -0.10238
   D18       -0.00892   0.00000   0.00001  -0.00002  -0.00001  -0.00893
   D19        3.11049   0.00000   0.00000   0.00001   0.00001   3.11050
   D20       -3.07344   0.00000  -0.00008  -0.00002  -0.00010  -3.07353
   D21        0.07734   0.00000  -0.00013  -0.00006  -0.00018   0.07716
   D22        0.00480   0.00000   0.00002   0.00000   0.00002   0.00482
   D23       -3.12760   0.00000  -0.00004  -0.00003  -0.00007  -3.12767
   D24        0.00988   0.00000  -0.00004   0.00003  -0.00001   0.00988
   D25       -2.97134   0.00000  -0.00022  -0.00001  -0.00023  -2.97157
   D26       -3.11096   0.00000  -0.00003   0.00000  -0.00002  -3.11099
   D27        0.19100   0.00000  -0.00020  -0.00005  -0.00025   0.19075
   D28        0.00125   0.00000  -0.00004   0.00002  -0.00003   0.00122
   D29       -3.13688   0.00000   0.00001  -0.00002   0.00000  -3.13688
   D30        3.13361   0.00000   0.00001   0.00005   0.00006   3.13367
   D31       -0.00452   0.00000   0.00007   0.00002   0.00009  -0.00443
   D32       -0.00670   0.00000   0.00005  -0.00003   0.00002  -0.00668
   D33        2.97563   0.00000   0.00024   0.00000   0.00024   2.97587
   D34        3.13135   0.00000  -0.00001   0.00000   0.00000   3.13135
   D35       -0.16951   0.00000   0.00018   0.00004   0.00022  -0.16929
   D36        0.81001   0.00000  -0.00006   0.00003  -0.00003   0.80998
   D37        3.00199   0.00000   0.00010   0.00004   0.00014   3.00213
   D38       -1.20779   0.00000   0.00001  -0.00018  -0.00017  -1.20795
   D39       -2.14092   0.00000  -0.00028  -0.00002  -0.00029  -2.14122
   D40        0.05106   0.00000  -0.00011  -0.00001  -0.00012   0.05094
   D41        2.12447   0.00000  -0.00021  -0.00023  -0.00043   2.12403
   D42       -1.04842   0.00000  -0.00007   0.00006   0.00000  -1.04842
   D43        1.06260   0.00000  -0.00002   0.00008   0.00006   1.06266
   D44        3.09097   0.00000  -0.00003   0.00008   0.00006   3.09102
   D45       -3.13424   0.00000  -0.00006   0.00006   0.00000  -3.13424
   D46       -1.02322   0.00000  -0.00002   0.00008   0.00006  -1.02316
   D47        1.00514   0.00000  -0.00002   0.00008   0.00006   1.00520
   D48        1.06333   0.00000  -0.00012   0.00009  -0.00003   1.06330
   D49       -3.10883   0.00000  -0.00007   0.00011   0.00004  -3.10880
   D50       -1.08047   0.00000  -0.00008   0.00011   0.00003  -1.08044
   D51        1.51852   0.00000  -0.00115  -0.00043  -0.00158   1.51694
   D52       -1.56036   0.00000  -0.00090  -0.00047  -0.00137  -1.56173
   D53       -0.59882   0.00000  -0.00114  -0.00043  -0.00158  -0.60039
   D54        2.60549   0.00000  -0.00089  -0.00048  -0.00137   2.60412
   D55       -2.62309   0.00000  -0.00118  -0.00046  -0.00164  -2.62473
   D56        0.58121   0.00000  -0.00093  -0.00050  -0.00144   0.57978
   D57       -3.08625   0.00000   0.00022  -0.00002   0.00021  -3.08604
   D58        0.03544   0.00000   0.00020   0.00005   0.00024   0.03568
   D59        0.00146   0.00000   0.00001   0.00002   0.00003   0.00149
   D60        3.12314   0.00000  -0.00002   0.00009   0.00007   3.12321
   D61        3.09221   0.00000  -0.00019   0.00000  -0.00019   3.09202
   D62       -0.05832   0.00000  -0.00023   0.00002  -0.00022  -0.05854
   D63       -0.00088   0.00000   0.00000  -0.00004  -0.00004  -0.00092
   D64        3.13177   0.00000  -0.00004  -0.00002  -0.00006   3.13171
   D65       -0.00152   0.00000  -0.00001   0.00000  -0.00001  -0.00153
   D66        3.06115   0.00000  -0.00001   0.00010   0.00010   3.06124
   D67       -3.12450   0.00000   0.00002  -0.00006  -0.00005  -3.12454
   D68       -0.06182   0.00000   0.00002   0.00004   0.00006  -0.06176
   D69       -0.00004   0.00000  -0.00001   0.00004   0.00003  -0.00001
   D70       -3.13719   0.00000  -0.00008   0.00010   0.00002  -3.13717
   D71       -3.13266   0.00000   0.00003   0.00002   0.00006  -3.13261
   D72        0.01338   0.00000  -0.00004   0.00009   0.00004   0.01342
   D73        0.00094   0.00000   0.00001  -0.00002  -0.00001   0.00093
   D74       -3.05644   0.00000   0.00001  -0.00013  -0.00013  -3.05656
   D75        3.13796   0.00000   0.00009  -0.00009   0.00000   3.13796
   D76        0.08059   0.00000   0.00009  -0.00020  -0.00011   0.08047
   D77       -0.22024   0.00000   0.00008   0.00022   0.00030  -0.21994
   D78       -2.40172  -0.00001  -0.00005   0.00025   0.00019  -2.40153
   D79        1.75906   0.00001   0.00016   0.00034   0.00050   1.75956
   D80        2.82374   0.00000   0.00008   0.00035   0.00043   2.82417
   D81        0.64226   0.00000  -0.00005   0.00038   0.00033   0.64258
   D82       -1.48015   0.00001   0.00016   0.00047   0.00063  -1.47952
   D83       -1.06633   0.00000   0.00002  -0.00001   0.00001  -1.06632
   D84        3.08907   0.00000   0.00002  -0.00002   0.00000   3.08907
   D85        1.06149   0.00000   0.00002  -0.00001   0.00001   1.06150
   D86        1.06049   0.00000   0.00002  -0.00001   0.00001   1.06051
   D87       -1.06729   0.00000   0.00002  -0.00002   0.00000  -1.06729
   D88       -3.09487   0.00000   0.00002  -0.00001   0.00002  -3.09486
   D89        3.13974   0.00000   0.00003  -0.00002   0.00001   3.13975
   D90        1.01195   0.00000   0.00003  -0.00002   0.00000   1.01195
   D91       -1.01563   0.00000   0.00003  -0.00001   0.00002  -1.01562
   D92        0.05466   0.00000  -0.00025   0.00003  -0.00022   0.05444
   D93       -3.08651   0.00000  -0.00021  -0.00005  -0.00026  -3.08677
   D94        2.18387   0.00000  -0.00025   0.00002  -0.00022   2.18365
   D95       -0.95730   0.00000  -0.00021  -0.00006  -0.00027  -0.95756
   D96       -2.07421   0.00000  -0.00024   0.00003  -0.00021  -2.07442
   D97        1.06781   0.00000  -0.00020  -0.00005  -0.00026   1.06756
   D98       -3.13963   0.00000  -0.00001  -0.00003  -0.00003  -3.13967
   D99        0.01466   0.00000   0.00006  -0.00003   0.00003   0.01469
   D100       0.00159   0.00000  -0.00004   0.00004   0.00000   0.00159
   D101      -3.12730   0.00000   0.00003   0.00004   0.00007  -3.12723
   D102       3.13979   0.00000   0.00000  -0.00001  -0.00001   3.13978
   D103      -0.00226   0.00000  -0.00003   0.00004   0.00000  -0.00225
   D104      -0.00147   0.00000   0.00003  -0.00007  -0.00004  -0.00152
   D105       3.13966   0.00000  -0.00001  -0.00003  -0.00003   3.13963
   D106      -0.00115   0.00000   0.00003   0.00000   0.00004  -0.00112
   D107       3.11178   0.00000   0.00001   0.00002   0.00004   3.11181
   D108       3.12862   0.00000  -0.00003   0.00001  -0.00003   3.12859
   D109      -0.04164   0.00000  -0.00005   0.00003  -0.00003  -0.04166
   D110       0.00081   0.00000  -0.00001   0.00008   0.00007   0.00088
   D111      -3.13998   0.00000  -0.00003   0.00000  -0.00003  -3.14001
   D112      -3.14033   0.00000   0.00003   0.00003   0.00006  -3.14027
   D113       0.00207   0.00000   0.00001  -0.00005  -0.00004   0.00203
   D114       0.00020   0.00000  -0.00002  -0.00005  -0.00007   0.00013
   D115      -3.10839   0.00000   0.00001  -0.00007  -0.00006  -3.10845
   D116       3.14097   0.00000   0.00001   0.00003   0.00004   3.14100
   D117       0.03238   0.00000   0.00003   0.00000   0.00004   0.03241
   D118      -1.17388   0.00000   0.00028   0.00007   0.00035  -1.17353
   D119       1.01736   0.00000   0.00042   0.00007   0.00049   1.01785
   D120       3.10807   0.00000   0.00021   0.00018   0.00039   3.10847
   D121       1.93070   0.00000   0.00025   0.00010   0.00035   1.93104
   D122      -2.16125   0.00000   0.00039   0.00010   0.00049  -2.16075
   D123      -0.07053   0.00000   0.00018   0.00021   0.00039  -0.07014
   D124      -0.49002   0.00000  -0.00046   0.00008  -0.00038  -0.49040
   D125       2.49097   0.00000  -0.00057  -0.00022  -0.00080   2.49017
   D126      -2.56073   0.00000  -0.00051  -0.00002  -0.00053  -2.56126
   D127       0.42026  -0.00001  -0.00063  -0.00032  -0.00095   0.41932
   D128       1.58592   0.00000  -0.00044  -0.00004  -0.00048   1.58544
   D129      -1.71627   0.00000  -0.00056  -0.00034  -0.00090  -1.71717
         Item               Value     Threshold  Converged?
 Maximum Force            0.000028     0.000450     YES
 RMS     Force            0.000004     0.000300     YES
 Maximum Displacement     0.004330     0.001800     NO 
 RMS     Displacement     0.000805     0.001200     YES
 Predicted change in Energy=-2.411776D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384199   -2.648140    3.075850
      2          6           0       -3.255114   -3.156071    1.612830
      3          6           0       -2.003813   -2.660570    0.945229
      4          6           0       -1.781273   -1.647914    0.026536
      5          7           0       -0.724653   -3.148832    1.252708
      6          6           0        0.212047   -2.450058    0.550546
      7          7           0       -0.397492   -1.516318   -0.209365
      8          6           0       -2.046034    4.208519    2.700645
      9          6           0       -2.449680    4.132644    1.202370
     10          6           0       -1.448972    3.381544    0.367824
     11          6           0       -1.316685    2.032306    0.085654
     12          7           0       -0.349674    3.984675   -0.261184
     13          6           0        0.399781    3.031746   -0.886696
     14          7           0       -0.162561    1.819707   -0.695179
     15          6           0        5.226609    0.279522    2.435484
     16          6           0        5.698681   -0.033696    0.999558
     17          6           0        4.560643   -0.132701    0.019712
     18          6           0        3.196787    0.059770    0.165140
     19          7           0        4.728890   -0.471570   -1.332946
     20          6           0        3.515502   -0.480295   -1.957260
     21          7           0        2.551394   -0.159381   -1.070748
     22         30           0        0.524490   -0.020169   -1.246408
     23          1           0       -4.314915   -3.020400    3.516601
     24          1           0       -3.404684   -1.552773    3.114787
     25          1           0       -2.556590   -2.999051    3.705272
     26          1           0       -4.118547   -2.817586    1.030067
     27          1           0       -3.281480   -4.254029    1.598566
     28          1           0       -2.514321   -1.038264   -0.477269
     29          1           0       -0.530896   -3.911210    1.893550
     30          1           0        1.273536   -2.631934    0.604080
     31          1           0       -1.956480    3.206770    3.136918
     32          1           0       -2.808960    4.757046    3.263199
     33          1           0       -1.090329    4.729337    2.836724
     34          1           0       -3.422669    3.636367    1.114249
     35          1           0       -2.582996    5.146963    0.803481
     36          1           0       -1.955155    1.225039    0.403423
     37          1           0       -0.149715    4.979539   -0.256930
     38          1           0        1.302135    3.237974   -1.439919
     39          1           0        4.704181    1.242776    2.486235
     40          1           0        4.561994   -0.503704    2.820564
     41          1           0        6.090274    0.338475    3.105030
     42          1           0        6.263082   -0.977413    0.997533
     43          1           0        6.398525    0.746408    0.666473
     44          1           0        2.656747    0.344685    1.053328
     45          1           0        5.617929   -0.677816   -1.777028
     46          1           0        3.373092   -0.712044   -3.000779
     47          8           0       -0.063176   -0.342256   -3.217873
     48          1           0       -0.293732   -1.224746   -3.569919
     49          1           0       -0.267993    0.358601   -3.867586
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554054   0.000000
     3  C    2.538733   1.502320   0.000000
     4  C    3.587219   2.638764   1.385278   0.000000
     5  N    3.263085   2.555968   1.403280   2.207419   0.000000
     6  C    4.398793   3.694334   2.260559   2.211639   1.363350
     7  N    4.581929   3.764995   2.285315   1.409899   2.215804
     8  C    6.996087   7.542043   7.089968   6.443506   7.614012
     9  C    7.096639   7.344561   6.812685   5.936683   7.483191
    10  C    6.887350   6.895839   6.094947   5.051964   6.629741
    11  C    5.926420   5.745348   4.820176   3.709899   5.343847
    12  N    8.021120   7.933711   6.953481   5.818790   7.302014
    13  C    7.891855   7.608874   6.444818   5.243110   6.636335
    14  N    6.675422   6.296758   5.114101   3.894290   5.366245
    15  C    9.117417   9.188019   7.946321   7.656922   6.969225
    16  C    9.677035   9.502408   8.138294   7.713765   7.143344
    17  C    8.876256   8.530231   7.094983   6.520415   6.208999
    18  C    7.688587   7.352853   5.920728   5.264643   5.182240
    19  N    9.486683   8.923478   7.437143   6.753829   6.602611
    20  C    8.811221   8.108425   6.606125   5.775345   5.950117
    21  N    7.656334   7.063800   5.574049   4.710813   5.006769
    22  Zn   6.392651   5.682827   4.262312   3.096204   4.194576
    23  H    1.095022   2.183101   3.476007   4.525884   4.246374
    24  H    1.096250   2.202001   2.810095   3.490245   3.632810
    25  H    1.097382   2.211539   2.835131   3.994971   3.064882
    26  H    2.180185   1.095310   2.122252   2.799653   3.417281
    27  H    2.184445   1.098367   2.144387   3.393190   2.806856
    28  H    3.996629   3.066333   2.217205   1.078356   3.263469
    29  H    3.336842   2.840845   2.152417   3.189309   1.014614
    30  H    5.272988   4.669150   3.295181   3.260937   2.163483
    31  H    6.026780   6.670460   6.263499   5.768287   6.742501
    32  H    7.429857   8.095690   7.812956   7.249527   8.419580
    33  H    7.729565   8.268245   7.682638   7.003134   8.044151
    34  H    6.583645   6.812773   6.457022   5.639231   7.303245
    35  H    8.158996   8.369419   7.830269   6.885983   8.513252
    36  H    4.917880   4.727228   3.923503   2.902780   4.622355
    37  H    8.930330   8.906607   7.953246   6.831212   8.287338
    38  H    8.774977   8.424465   7.170149   5.960687   7.221453
    39  H    8.994930   9.135812   7.912521   7.514474   7.090843
    40  H    8.234425   8.342712   7.160919   7.025158   6.115840
    41  H    9.934100  10.088348   8.897935   8.682402   7.876270
    42  H   10.009034   9.783720   8.436664   8.130439   7.321790
    43  H   10.631544  10.455509   9.071080   8.547010   8.139793
    44  H    7.038510   6.893361   5.546536   4.971999   4.866033
    45  H   10.414937   9.816505   8.332644   7.677377   7.450742
    46  H    9.291656   8.437522   6.948298   6.050452   6.389178
    47  O    7.480457   6.437524   5.145102   3.896510   5.319822
    48  H    7.466142   6.273810   5.037115   3.914886   5.210137
    49  H    8.183063   7.163154   5.940678   4.634684   6.223185
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349397   0.000000
     8  C    7.352449   6.630204   0.000000
     9  C    7.130332   6.173755   1.553550   0.000000
    10  C    6.066296   5.042599   2.546061   1.504007   0.000000
    11  C    4.758648   3.677593   3.479372   2.634797   1.384761
    12  N    6.510010   5.501446   3.420551   2.563963   1.402809
    13  C    5.670192   4.666831   4.498424   3.700757   2.261430
    14  N    4.463525   3.379390   4.559113   3.765804   2.285642
    15  C    6.012440   6.469218   8.270348   8.677127   7.645988
    16  C    6.011951   6.389286   8.992813   9.153978   7.946816
    17  C    4.956028   5.152667   8.347561   8.290747   6.970407
    18  C    3.918729   3.942479   7.150390   7.038944   5.714747
    19  N    5.278620   5.351049   9.169116   8.897106   7.476970
    20  C    4.591500   4.409082   8.637809   8.175932   6.705655
    21  N    3.653537   3.358450   7.378232   6.971319   5.532681
    22  Zn   3.038260   2.040581   6.329978   5.664632   4.251110
    23  H    5.442073   5.611710   7.620425   7.746019   7.688519
    24  H    4.523405   4.482690   5.933796   6.073989   5.976462
    25  H    4.233089   4.710051   7.295136   7.558904   7.285422
    26  H    4.372535   4.132280   7.513475   7.149861   6.781918
    27  H    4.069077   4.368187   8.622971   8.437130   7.948257
    28  H    3.237692   2.186613   6.152005   5.437247   4.624267
    29  H    2.119102   3.189914   8.299220   8.298377   7.506994
    30  H    1.078287   2.167631   7.887137   7.744663   6.605284
    31  H    6.587225   5.994632   1.096292   2.200675   2.820638
    32  H    8.272081   7.564984   1.095174   2.183112   3.482065
    33  H    7.646339   6.983329   1.096878   2.207938   2.835602
    34  H    7.111504   6.119953   2.176955   1.095794   2.125457
    35  H    8.098825   7.085309   2.183629   1.098056   2.143016
    36  H    4.269045   3.211987   3.766516   3.055658   2.215401
    37  H    7.482098   6.500755   3.596908   2.852477   2.152202
    38  H    6.124046   5.196758   5.412620   4.675280   3.295017
    39  H    6.128881   6.395774   7.376111   7.821597   6.850057
    40  H    5.278571   5.899352   8.116986   8.560248   7.565897
    41  H    6.989624   7.517751   9.018884   9.536595   8.578624
    42  H    6.243677   6.790454   9.941624  10.102815   8.881036
    43  H    6.964434   7.216153   9.350649   9.489178   8.283497
    44  H    3.746990   3.792902   6.305475   6.359752   5.152606
    45  H    6.146707   6.272635  10.132233   9.854119   8.427329
    46  H    5.062095   4.759849   9.278206   8.662687   7.166397
    47  O    4.326611   3.246739   7.724645   6.727458   5.352041
    48  H    4.328445   3.374775   8.480029   7.491627   6.169141
    49  H    5.257271   4.112746   7.818245   6.686375   5.335877
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.206163   0.000000
    13  C    2.211471   1.364193   0.000000
    14  N    1.409575   2.215953   1.349795   0.000000
    15  C    7.169983   7.217695   6.473785   6.419999   0.000000
    16  C    7.370139   7.370168   6.405718   6.376629   1.543646
    17  C    6.263753   6.414274   5.305476   5.160585   2.539565
    18  C    4.926322   5.306979   4.214527   3.888798   3.053348
    19  N    6.695581   6.840951   5.586909   5.439026   3.874652
    20  C    5.816932   6.144284   4.815419   4.517855   4.775082
    21  N    4.593778   5.122968   3.853129   3.379852   4.432051
    22  Zn   3.062183   4.215875   3.075570   2.039862   5.979638
    23  H    6.803721   8.891900   8.845669   7.642498  10.153768
    24  H    5.136942   7.168933   7.176603   6.033309   8.849745
    25  H    6.320882   8.329207   8.136143   6.950955   8.540469
    26  H    5.680123   7.883051   7.635703   6.334886   9.944809
    27  H    6.757761   8.940381   8.532920   7.202721   9.676833
    28  H    3.343593   5.473784   5.022410   3.707595   8.375124
    29  H    6.261896   8.186619   7.536615   6.299254   7.141765
    30  H    5.360331   6.867533   5.921413   4.854643   5.239982
    31  H    3.331504   3.838497   4.666056   4.452758   7.788296
    32  H    4.443860   4.366454   5.522166   5.594653   9.236001
    33  H    3.859223   3.271104   4.355009   4.669158   7.737283
    34  H    2.840104   3.384736   4.356659   4.147600   9.371451
    35  H    3.438010   2.733524   4.028375   4.378940   9.345874
    36  H    1.077173   3.261114   3.236406   2.184937   7.523364
    37  H    3.188317   1.014768   2.119540   3.190104   7.631783
    38  H    3.261783   2.162280   1.078345   2.170588   6.258808
    39  H    6.529700   6.372424   5.753689   5.842896   1.096980
    40  H    6.962036   7.332613   6.600545   6.330886   1.097016
    41  H    8.176108   8.130136   7.454482   7.465493   1.094387
    42  H    8.206266   8.362729   7.348603   7.209580   2.172985
    43  H    7.843172   7.542222   6.604546   6.786304   2.172733
    44  H    4.424095   4.900616   4.009724   3.630629   2.918697
    45  H    7.674844   7.723270   6.463947   6.389217   4.337613
    46  H    6.249123   6.589655   5.227417   4.922033   5.828524
    47  O    4.257126   5.248469   4.127058   3.323846   7.767167
    48  H    5.001803   6.171622   5.079209   4.189275   8.294688
    49  H    4.419180   5.114804   4.059228   3.494297   8.362153
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505001   0.000000
    18  C    2.639027   1.385027   0.000000
    19  N    2.563747   1.404572   2.207697   0.000000
    20  C    3.702498   2.263087   2.213104   1.364608   0.000000
    21  N    3.769267   2.286241   1.411374   2.215333   1.348479
    22  Zn   5.640638   4.231579   3.023248   4.229449   3.108566
    23  H   10.748396   9.967075   8.783246  10.573791   9.885885
    24  H    9.468528   8.662709   7.408112   9.333078   8.646666
    25  H    9.179527   8.512011   7.415542   9.211408   8.676330
    26  H   10.204359   9.140994   7.908311   9.453294   8.524421
    27  H    9.940488   8.998723   7.914007   9.330959   8.548914
    28  H    8.404973   7.149976   5.851078   7.315561   6.233817
    29  H    7.392020   6.611518   5.714167   7.064472   6.555399
    30  H    5.146761   4.170458   3.337189   4.512064   4.026962
    31  H    8.583147   7.958765   6.729876   8.843305   8.335928
    32  H   10.022736   9.420239   8.229907  10.260710   9.730456
    33  H    8.494252   7.969219   6.879068   8.848666   8.446078
    34  H    9.832677   8.895908   7.583538   9.450494   8.632456
    35  H    9.770561   8.917440   7.726119   9.465512   8.745251
    36  H    7.779524   6.666807   5.287450   7.111253   6.197506
    37  H    7.804808   6.956939   5.965010   7.394132   6.792255
    38  H    5.998707   4.910178   4.033224   5.051218   4.357999
    39  H    2.197412   2.827769   3.009855   4.186375   4.911882
    40  H    2.197505   2.825317   3.038515   4.156986   4.891144
    41  H    2.173677   3.475768   4.134356   4.712236   5.738172
    42  H    1.099615   2.137280   3.342273   2.835622   4.065356
    43  H    1.099678   2.137508   3.312693   2.875557   4.086636
    44  H    3.065848   2.218351   1.077821   3.264101   3.237545
    45  H    2.851463   2.154827   3.190295   1.014956   2.119362
    46  H    4.676667   3.296860   3.263407   2.162795   1.078388
    47  O    7.147092   5.648502   4.715269   5.151075   3.796728
    48  H    7.629398   6.135386   5.271087   5.549599   4.202992
    49  H    7.710005   6.218376   5.325117   5.664135   4.320640
                   21         22         23         24         25
    21  N    0.000000
    22  Zn   2.039259   0.000000
    23  H    8.739302   7.423441   0.000000
    24  H    7.411822   6.066902   1.773106   0.000000
    25  H    7.547555   6.548735   1.768547   1.777542   0.000000
    26  H    7.481149   5.879257   2.502509   2.540750   3.103121
    27  H    7.610111   6.364342   2.503735   3.100144   2.557078
    28  H    5.175531   3.295825   4.808535   3.736352   4.619537
    29  H    5.688919   5.110125   4.212676   3.913093   2.866672
    30  H    3.248305   3.287353   6.313832   5.417931   4.941865
    31  H    7.025408   5.981797   6.669634   4.975041   6.260621
    32  H    8.466862   7.366833   7.925957   6.339616   7.772784
    33  H    7.240859   6.468184   8.421319   6.700631   7.914056
    34  H    7.407520   5.875629   7.133018   5.561443   7.175811
    35  H    7.617873   6.368498   8.778746   7.134688   8.647464
    36  H    4.939512   3.228176   5.769237   4.143533   5.395078
    37  H    5.862320   5.141079   9.776884   8.039552   9.227675
    38  H    3.638538   3.355245   9.761434   8.114847   8.958975
    39  H    4.387786   5.744343  10.028979   8.600225   8.496938
    40  H    4.393561   5.751131   9.252985   8.040837   7.594979
    41  H    5.496240   7.074008  10.941635   9.681484   9.288037
    42  H    4.327076   6.235626  11.064064   9.913601   9.444866
    43  H    4.317268   6.225034  11.708539  10.362595  10.171374
    44  H    2.185608   3.157281   8.123767   6.677642   6.737378
    45  H    3.189239   5.163060  11.496591  10.300628  10.112691
    46  H    2.169250   3.416292  10.339740   9.167618   9.239192
    47  O    3.388151   2.082251   8.402553   7.261791   7.823402
    48  H    3.933903   2.742115   8.343444   7.380441   7.822857
    49  H    4.004941   2.764429   9.073117   7.889595   8.594166
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.757055   0.000000
    28  H    2.830475   3.903687   0.000000
    29  H    3.848747   2.787517   4.220021   0.000000
    30  H    5.412069   4.936432   4.249348   2.560324   0.000000
    31  H    6.738414   7.732120   5.603021   7.365045   7.137138
    32  H    8.004808   9.175716   6.903878   9.066652   8.850690
    33  H    8.330076   9.329257   6.802611   8.709856   8.047413
    34  H    6.491906   7.906507   5.020976   8.120073   7.848963
    35  H    8.114389   9.460375   6.316808   9.351463   8.684690
    36  H    4.627717   5.762611   2.492152   5.534442   5.033979
    37  H    8.843254   9.925200   6.469456   9.155069   7.791117
    38  H    8.494376   9.293655   5.811905   8.098324   6.215671
    39  H    9.820769   9.735174   8.129716   7.370271   5.506833
    40  H    9.160334   8.779424   7.825324   6.197417   4.500680
    41  H   10.885137  10.544681   9.421642   7.960364   6.187006
    42  H   10.543506  10.109209   8.900648   7.454405   5.271415
    43  H   11.110493  10.935065   9.161442   8.438958   6.138616
    44  H    7.476972   7.530471   5.567335   5.383279   3.312908
    45  H   10.356513  10.167763   8.243348   7.857228   5.325599
    46  H    8.763885   8.830796   6.413748   7.030665   4.592290
    47  O    6.373248   6.989816   3.742118   6.251627   4.651532
    48  H    6.190817   6.694507   3.811860   6.092851   4.675336
    49  H    6.992992   7.761203   4.300171   7.175730   5.596017
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.773704   0.000000
    33  H    1.777229   1.770972   0.000000
    34  H    2.534848   2.500109   3.098599   0.000000
    35  H    3.098677   2.500661   2.556667   1.755998   0.000000
    36  H    3.376279   4.624109   4.353043   2.910907   3.991958
    37  H    4.233830   4.417284   3.243155   3.794269   2.659579
    38  H    5.618450   6.428686   5.122277   5.385747   4.875585
    39  H    6.974602   8.330730   6.771654   8.582385   8.436664
    40  H    7.507210   9.066553   7.702839   9.154592   9.330035
    41  H    8.542738   9.937060   8.420968  10.263303  10.180585
    42  H    9.468133  10.969011   9.488006  10.729136  10.760982
    43  H    9.053319  10.373330   8.755377  10.247352  10.002568
    44  H    5.815044   7.363859   6.037073   6.913623   7.111906
    45  H    9.828965  11.222927   9.773676  10.426125  10.384713
    46  H    9.024011  10.361764   9.143697   9.056739   9.180161
    47  O    7.520875   8.691750   7.964562   6.773694   7.256192
    48  H    8.208820   9.423360   8.782410   7.440571   8.060151
    49  H    7.747654   8.755052   8.045330   6.746437   7.078596
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.218051   0.000000
    38  H    4.249677   2.557417   0.000000
    39  H    6.977477   6.711830   5.565017   0.000000
    40  H    7.162706   7.857298   6.540531   1.783868   0.000000
    41  H    8.533089   8.472291   7.210404   1.766896   1.768001
    42  H    8.528961   8.842110   6.951377   3.094454   2.538019
    43  H    8.371514   7.851848   6.051278   2.535491   3.094469
    44  H    4.739941   5.574484   4.052452   2.655518   2.733652
    45  H    8.107208   8.220832   5.837219   4.764349   4.720505
    46  H    6.612949   7.234155   4.725229   5.974985   5.945160
    47  O    4.376046   6.090663   4.224127   7.601110   7.607955
    48  H    4.954716   7.034897   5.196110   8.230723   8.058302
    49  H    4.673194   5.865483   4.080399   8.116362   8.294799
                   41         42         43         44         45
    41  H    0.000000
    42  H    2.490576   0.000000
    43  H    2.491584   1.760541   0.000000
    44  H    3.999828   3.841446   3.783113   0.000000
    45  H    5.009037   2.864292   2.934015   4.221969   0.000000
    46  H    6.765174   4.940542   4.972832   4.250366   2.556957
    47  O    8.849150   7.628539   7.617540   5.110091   5.870570
    48  H    9.367717   7.994660   8.162031   5.704634   6.201719
    49  H    9.436384   8.252833   8.071589   5.724482   6.331562
                   46         47         48         49
    46  H    0.000000
    47  O    3.462920   0.000000
    48  H    3.745982   0.977691   0.000000
    49  H    3.892960   0.977383   1.611290   0.000000
 Stoichiometry    C15H26N6OZn(2+)
 Framework group  C1[X(C15H26N6OZn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.372347   -3.014650    1.903292
      2          6           0       -3.904944   -3.435855    0.482305
      3          6           0       -2.546711   -2.890518    0.143517
      4          6           0       -2.145370   -1.824328   -0.644618
      5          7           0       -1.359326   -3.383373    0.706016
      6          6           0       -0.304263   -2.636152    0.273321
      7          7           0       -0.747376   -1.665957   -0.553266
      8          6           0       -3.138617    3.864830    2.212953
      9          6           0       -3.191817    3.871835    0.660330
     10          6           0       -2.011915    3.179949    0.034902
     11          6           0       -1.789029    1.850628   -0.282569
     12          7           0       -0.812855    3.829032   -0.294979
     13          6           0        0.079699    2.921151   -0.785002
     14          7           0       -0.483950    1.694693   -0.791836
     15          6           0        4.092660    0.028138    3.390702
     16          6           0        4.883611   -0.196944    2.084342
     17          6           0        3.998658   -0.250101    0.868176
     18          6           0        2.633201   -0.079538    0.710904
     19          7           0        4.475486   -0.508538   -0.427459
     20          6           0        3.434860   -0.492858   -1.310071
     21          7           0        2.288549   -0.233071   -0.649104
     22         30           0        0.351010   -0.103508   -1.271787
     23          1           0       -5.369918   -3.420745    2.100809
     24          1           0       -4.425728   -1.923618    1.995821
     25          1           0       -3.700505   -3.393368    2.683964
     26          1           0       -4.621930   -3.072587   -0.261785
     27          1           0       -3.902703   -4.531354    0.403011
     28          1           0       -2.759294   -1.193668   -1.267689
     29          1           0       -1.298132   -4.179629    1.331853
     30          1           0        0.721558   -2.810563    0.556119
     31          1           0       -3.127346    2.840439    2.603275
     32          1           0       -4.020981    4.372516    2.616803
     33          1           0       -2.250263    4.386109    2.590094
     34          1           0       -4.108383    3.372114    0.327239
     35          1           0       -3.254432    4.906190    0.297126
     36          1           0       -2.464425    1.020208   -0.161965
     37          1           0       -0.641449    4.823868   -0.191656
     38          1           0        1.078770    3.167728   -1.107311
     39          1           0        3.550727    0.981756    3.373802
     40          1           0        3.376064   -0.782427    3.572140
     41          1           0        4.781340    0.056607    4.240757
     42          1           0        5.454984   -1.133472    2.159198
     43          1           0        5.622849    0.607837    1.961284
     44          1           0        1.900335    0.148309    1.467667
     45          1           0        5.446232   -0.680165   -0.668982
     46          1           0        3.536936   -0.665236   -2.369688
     47          8           0        0.230944   -0.316704   -3.339611
     48          1           0        0.105721   -1.179542   -3.782001
     49          1           0        0.162364    0.418543   -3.979913
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1979735      0.1527138      0.1181136
 Standard basis: LANL2DZ (5D, 7F)
 There are   270 symmetry adapted cartesian basis functions of A   symmetry.
 There are   268 symmetry adapted basis functions of A   symmetry.
   268 basis functions,   693 primitive gaussians,   270 cartesian basis functions
    88 alpha electrons       88 beta electrons
       nuclear repulsion energy      2015.7892912811 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12815 LenP2D=   49858.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   268 RedAO= T EigKep=  1.61D-03  NBF=   268
 NBsUse=   268 1.00D-06 EigRej= -1.00D+00 NBFU=   268
 Initial guess from the checkpoint file:  "crystal_high_re_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000140    0.000009   -0.000010 Ang=  -0.02 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1056.09090233     A.U. after    6 cycles
            NFock=  6  Conv=0.90D-08     -V/T= 1.9603
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=   99491 LenC2=   12815 LenP2D=   49858.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000001168    0.000001857    0.000003488
      3        6           0.000001120   -0.000004950    0.000003178
      4        6          -0.000001277    0.000002558   -0.000006420
      5        7          -0.000003665    0.000003952   -0.000000321
      6        6          -0.000003925   -0.000000414    0.000000024
      7        7           0.000016091   -0.000003104    0.000002437
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000005372    0.000005299   -0.000000418
     10        6           0.000007797    0.000005479   -0.000010240
     11        6          -0.000003092   -0.000000059    0.000006020
     12        7          -0.000004850    0.000000589    0.000008306
     13        6          -0.000006511   -0.000005137   -0.000009950
     14        7           0.000012486   -0.000002092   -0.000000514
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000001121   -0.000000340    0.000001401
     17        6           0.000008268   -0.000005489   -0.000009596
     18        6          -0.000010025    0.000005656    0.000006544
     19        7          -0.000003244    0.000002866    0.000006799
     20        6           0.000001710   -0.000000278    0.000003916
     21        7           0.000002785   -0.000003802   -0.000016061
     22       30          -0.000025656   -0.000007638    0.000002425
     23        1           0.000000222   -0.000000156   -0.000000107
     24        1           0.000000590   -0.000000459    0.000000195
     25        1           0.000000333    0.000000315    0.000000902
     26        1           0.000000130    0.000001026   -0.000000227
     27        1          -0.000001277   -0.000000727   -0.000000621
     28        1           0.000000023    0.000000204    0.000001297
     29        1           0.000000533    0.000000615    0.000000338
     30        1           0.000000092   -0.000000253   -0.000000189
     31        1          -0.000001416    0.000004966   -0.000002507
     32        1           0.000000428    0.000000603    0.000002349
     33        1          -0.000004422    0.000000632   -0.000002139
     34        1           0.000004037   -0.000000543    0.000001254
     35        1           0.000000974   -0.000003280    0.000003143
     36        1           0.000000782   -0.000000956   -0.000001209
     37        1           0.000000662   -0.000000949   -0.000001151
     38        1           0.000002079   -0.000000708    0.000004172
     39        1           0.000001618   -0.000002612   -0.000001125
     40        1           0.000001578    0.000001023   -0.000001133
     41        1           0.000000326   -0.000000704    0.000000036
     42        1          -0.000001562    0.000002361    0.000001518
     43        1          -0.000001282   -0.000001060    0.000000429
     44        1           0.000000708    0.000000775    0.000000914
     45        1          -0.000000785   -0.000000872   -0.000000543
     46        1           0.000001416    0.000001799   -0.000000694
     47        8           0.000013873    0.000011463   -0.000004809
     48        1          -0.000000171   -0.000002017    0.000008806
     49        1          -0.000004601   -0.000000408   -0.000001292
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000025656 RMS     0.000004684

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000012127 RMS     0.000002358
 Search for a local minimum.
 Step number  52 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   34   40   41   43   44
                                                     45   46   47   48   49
                                                     50   51   52
 DE= -2.85D-08 DEPred=-2.41D-08 R= 1.18D+00
 Trust test= 1.18D+00 RLast= 4.58D-03 DXMaxT set to 9.40D-01
 ITU=  0  0  0  0  0  1  1  0  1  1 -1  0  0  0  0  0  0 -1  1  1
 ITU=  0  1  0  0  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00023   0.00057   0.00169   0.00184   0.00213
     Eigenvalues ---    0.00232   0.00237   0.00249   0.00544   0.00893
     Eigenvalues ---    0.01007   0.01304   0.01429   0.01458   0.01617
     Eigenvalues ---    0.01719   0.01795   0.01850   0.01872   0.01894
     Eigenvalues ---    0.01985   0.02049   0.02057   0.02210   0.02242
     Eigenvalues ---    0.02393   0.03167   0.03596   0.04058   0.04068
     Eigenvalues ---    0.04165   0.04254   0.04487   0.04745   0.04923
     Eigenvalues ---    0.05264   0.05304   0.05319   0.05349   0.05372
     Eigenvalues ---    0.05443   0.05549   0.05561   0.05567   0.05763
     Eigenvalues ---    0.06124   0.06963   0.08281   0.09172   0.09400
     Eigenvalues ---    0.09404   0.09763   0.11314   0.11470   0.12166
     Eigenvalues ---    0.12806   0.12903   0.12983   0.14499   0.15466
     Eigenvalues ---    0.15897   0.15973   0.15986   0.15995   0.15998
     Eigenvalues ---    0.16000   0.16000   0.16002   0.16003   0.16015
     Eigenvalues ---    0.16017   0.16022   0.16038   0.16052   0.16114
     Eigenvalues ---    0.16125   0.16418   0.16611   0.19514   0.20742
     Eigenvalues ---    0.21928   0.22640   0.22819   0.23071   0.23159
     Eigenvalues ---    0.23570   0.24009   0.24349   0.25081   0.25263
     Eigenvalues ---    0.27029   0.27433   0.27631   0.28252   0.31880
     Eigenvalues ---    0.32191   0.32825   0.33703   0.33736   0.33772
     Eigenvalues ---    0.33833   0.33847   0.33953   0.34002   0.34064
     Eigenvalues ---    0.34077   0.34142   0.34169   0.34238   0.34261
     Eigenvalues ---    0.34424   0.35746   0.36112   0.36198   0.36299
     Eigenvalues ---    0.36350   0.36430   0.36615   0.38512   0.39694
     Eigenvalues ---    0.40291   0.42577   0.43040   0.43576   0.44821
     Eigenvalues ---    0.45434   0.45554   0.45612   0.45730   0.46356
     Eigenvalues ---    0.48288   0.49365   0.49932   0.51821   0.53116
     Eigenvalues ---    0.54539   0.55195   0.569381000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    52   51   50   49   48
 RFO step:  Lambda=-3.66518169D-09.
 DidBck=F Rises=F RFO-DIIS coefs:    1.59672   -0.51743   -0.28717    0.29980   -0.09193
 Iteration  1 RMS(Cart)=  0.00013999 RMS(Int)=  0.00000004
 Iteration  2 RMS(Cart)=  0.00000003 RMS(Int)=  0.00000003
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39521   0.00000   0.00000   0.00000   0.00000  -6.39521
    Y1       -5.00426   0.00000   0.00000   0.00000   0.00000  -5.00426
    Z1        5.81251   0.00000   0.00000   0.00000   0.00000   5.81251
    X8       -3.86644   0.00000   0.00000   0.00000   0.00000  -3.86644
    Y8        7.95295   0.00001   0.00000   0.00000   0.00000   7.95295
    Z8        5.10348   0.00000   0.00000   0.00000   0.00000   5.10348
   X15        9.87686   0.00000   0.00000   0.00000   0.00000   9.87686
   Y15        0.52822   0.00000   0.00000   0.00000   0.00000   0.52822
   Z15        4.60240   0.00000   0.00000   0.00000   0.00000   4.60240
    R1        2.93674   0.00000  -0.00001   0.00000  -0.00001   2.93673
    R2        2.06929   0.00000   0.00000   0.00000   0.00000   2.06929
    R3        2.07161   0.00000   0.00000   0.00000   0.00000   2.07161
    R4        2.07375   0.00000   0.00000   0.00000   0.00000   2.07375
    R5        2.83897   0.00000   0.00000   0.00001   0.00000   2.83897
    R6        2.06984   0.00000   0.00000   0.00000   0.00000   2.06984
    R7        2.07561   0.00000   0.00000   0.00000   0.00000   2.07562
    R8        2.61780   0.00000   0.00001   0.00000   0.00001   2.61780
    R9        2.65181   0.00000   0.00000  -0.00001  -0.00001   2.65180
   R10        2.66432   0.00000  -0.00001   0.00001   0.00000   2.66432
   R11        2.03780   0.00000   0.00000   0.00000   0.00000   2.03780
   R12        2.57636   0.00000   0.00000   0.00000   0.00001   2.57636
   R13        1.91734   0.00000   0.00000   0.00000   0.00000   1.91734
   R14        2.54999   0.00000   0.00000  -0.00001  -0.00001   2.54998
   R15        2.03767   0.00000   0.00000   0.00000   0.00000   2.03767
   R16        3.85614   0.00000   0.00000  -0.00003  -0.00002   3.85612
   R17        2.93578   0.00000   0.00002   0.00000   0.00002   2.93580
   R18        2.07169  -0.00001   0.00000  -0.00001  -0.00001   2.07168
   R19        2.06958   0.00000   0.00000   0.00000   0.00000   2.06958
   R20        2.07280   0.00000   0.00000  -0.00001  -0.00001   2.07279
   R21        2.84216   0.00001   0.00001   0.00001   0.00001   2.84218
   R22        2.07075   0.00000   0.00001  -0.00002  -0.00001   2.07074
   R23        2.07503   0.00000  -0.00001   0.00000  -0.00001   2.07502
   R24        2.61682   0.00000   0.00001   0.00000   0.00001   2.61683
   R25        2.65093  -0.00001  -0.00001  -0.00001  -0.00001   2.65091
   R26        2.66371   0.00000   0.00001  -0.00001   0.00001   2.66372
   R27        2.03556   0.00000   0.00000   0.00000   0.00000   2.03556
   R28        2.57795   0.00000   0.00001   0.00000   0.00001   2.57796
   R29        1.91763   0.00000   0.00000   0.00000   0.00000   1.91763
   R30        2.55074   0.00000  -0.00001   0.00000  -0.00001   2.55073
   R31        2.03778   0.00000   0.00000   0.00000   0.00000   2.03778
   R32        3.85478   0.00000   0.00002  -0.00003  -0.00002   3.85476
   R33        2.91707   0.00000   0.00001  -0.00001   0.00000   2.91707
   R34        2.07299   0.00000   0.00000   0.00000  -0.00001   2.07299
   R35        2.07306   0.00000   0.00000   0.00000   0.00000   2.07306
   R36        2.06809   0.00000   0.00000   0.00000   0.00000   2.06809
   R37        2.84404   0.00000   0.00000   0.00001   0.00001   2.84405
   R38        2.07797   0.00000   0.00000   0.00000   0.00000   2.07797
   R39        2.07809   0.00000   0.00000   0.00000   0.00000   2.07809
   R40        2.61732   0.00001   0.00002   0.00000   0.00002   2.61734
   R41        2.65426  -0.00001  -0.00001  -0.00001  -0.00002   2.65424
   R42        2.66711   0.00000  -0.00001   0.00001   0.00001   2.66712
   R43        2.03679   0.00000   0.00000   0.00000   0.00000   2.03679
   R44        2.57873   0.00000   0.00001   0.00000   0.00000   2.57874
   R45        1.91799   0.00000   0.00000   0.00000   0.00000   1.91799
   R46        2.54826   0.00000  -0.00001   0.00000  -0.00001   2.54825
   R47        2.03786   0.00000   0.00000   0.00000   0.00000   2.03786
   R48        3.85364   0.00000   0.00000   0.00003   0.00003   3.85367
   R49        3.93488  -0.00001  -0.00005  -0.00006  -0.00011   3.93478
   R50        1.84757   0.00000   0.00000   0.00000   0.00000   1.84757
   R51        1.84699   0.00000   0.00000   0.00000   0.00000   1.84699
    A1        1.91603   0.00000  -0.00001   0.00000   0.00000   1.91603
    A2        1.94075   0.00000   0.00001   0.00000   0.00000   1.94075
    A3        1.95283   0.00000   0.00001   0.00000   0.00001   1.95284
    A4        1.88547   0.00000   0.00000   0.00000   0.00000   1.88547
    A5        1.87699   0.00000   0.00000   0.00000   0.00000   1.87699
    A6        1.88939   0.00000  -0.00001   0.00000  -0.00001   1.88939
    A7        1.96030   0.00000   0.00002   0.00000   0.00001   1.96032
    A8        1.91177   0.00000   0.00000   0.00000   0.00000   1.91177
    A9        1.91448   0.00000   0.00001  -0.00001   0.00000   1.91448
   A10        1.89465   0.00000  -0.00002   0.00000  -0.00002   1.89464
   A11        1.92189   0.00000  -0.00001   0.00002   0.00001   1.92190
   A12        1.85780   0.00000   0.00000   0.00000   0.00000   1.85780
   A13        2.30449   0.00000  -0.00002   0.00000  -0.00002   2.30447
   A14        2.14971   0.00000   0.00001   0.00001   0.00003   2.14973
   A15        1.82681   0.00000   0.00001  -0.00002  -0.00001   1.82680
   A16        1.91438   0.00000  -0.00001   0.00001   0.00000   1.91438
   A17        2.23180   0.00000   0.00000  -0.00001  -0.00001   2.23179
   A18        2.13679   0.00000   0.00001   0.00000   0.00001   2.13679
   A19        1.91251   0.00000  -0.00001   0.00001   0.00001   1.91252
   A20        2.18207   0.00000   0.00000   0.00000   0.00000   2.18207
   A21        2.18856   0.00000   0.00000  -0.00001  -0.00001   2.18855
   A22        1.91171   0.00000   0.00000   0.00000   0.00000   1.91170
   A23        2.17042   0.00000  -0.00001   0.00001   0.00000   2.17042
   A24        2.20105   0.00000   0.00001   0.00000   0.00001   2.20105
   A25        1.85932   0.00000   0.00001  -0.00001   0.00000   1.85932
   A26        2.21045  -0.00001  -0.00005  -0.00003  -0.00008   2.21038
   A27        2.20118   0.00001   0.00005   0.00002   0.00007   2.20125
   A28        1.93948   0.00000  -0.00001   0.00000  -0.00001   1.93948
   A29        1.91649   0.00000   0.00001   0.00001   0.00002   1.91651
   A30        1.94896   0.00000  -0.00002  -0.00001  -0.00003   1.94894
   A31        1.88615   0.00000   0.00000   0.00000   0.00000   1.88616
   A32        1.88949   0.00000   0.00002   0.00000   0.00002   1.88951
   A33        1.88118   0.00000   0.00000   0.00000  -0.00001   1.88117
   A34        1.96780   0.00000  -0.00005   0.00003  -0.00002   1.96778
   A35        1.90750   0.00000   0.00000  -0.00001  -0.00002   1.90749
   A36        1.91428   0.00000   0.00000   0.00000   0.00000   1.91428
   A37        1.89652   0.00000   0.00003  -0.00003   0.00000   1.89652
   A38        1.91827   0.00000   0.00002   0.00001   0.00002   1.91830
   A39        1.85598   0.00000   0.00002   0.00000   0.00002   1.85600
   A40        2.29591   0.00000   0.00000  -0.00002  -0.00001   2.29589
   A41        2.15975   0.00000   0.00000   0.00001   0.00000   2.15976
   A42        1.82625   0.00000  -0.00001   0.00001   0.00001   1.82626
   A43        1.91564   0.00000  -0.00001   0.00000   0.00000   1.91564
   A44        2.23125   0.00000   0.00000   0.00001   0.00001   2.23126
   A45        2.13613   0.00000   0.00000  -0.00001  -0.00001   2.13612
   A46        1.91323   0.00000   0.00002  -0.00002  -0.00001   1.91322
   A47        2.18224   0.00000   0.00000   0.00002   0.00001   2.18225
   A48        2.18768   0.00000  -0.00001   0.00001  -0.00001   2.18767
   A49        1.91060   0.00000  -0.00002   0.00002   0.00001   1.91061
   A50        2.16683   0.00000   0.00001  -0.00001  -0.00001   2.16682
   A51        2.20575   0.00000   0.00001  -0.00001   0.00000   2.20575
   A52        1.85905   0.00000   0.00001  -0.00002   0.00000   1.85905
   A53        2.16700   0.00000   0.00000   0.00001   0.00001   2.16701
   A54        2.25396   0.00000   0.00000   0.00001   0.00000   2.25396
   A55        1.94642   0.00000   0.00000  -0.00001  -0.00001   1.94641
   A56        1.94651   0.00000   0.00000   0.00000   0.00000   1.94650
   A57        1.91633   0.00000  -0.00001   0.00001   0.00000   1.91632
   A58        1.89881   0.00000   0.00001   0.00000   0.00001   1.89881
   A59        1.87573   0.00000   0.00000   0.00000   0.00001   1.87574
   A60        1.87739   0.00000   0.00000   0.00000   0.00000   1.87739
   A61        1.96896   0.00000   0.00000   0.00001   0.00002   1.96898
   A62        1.91009   0.00000   0.00000  -0.00001  -0.00001   1.91008
   A63        1.90968   0.00000  -0.00001   0.00000  -0.00001   1.90968
   A64        1.90759   0.00000   0.00001   0.00000   0.00001   1.90760
   A65        1.90784   0.00000   0.00000   0.00000   0.00000   1.90784
   A66        1.85627   0.00000   0.00000   0.00000   0.00000   1.85627
   A67        2.30112   0.00000  -0.00002   0.00001  -0.00001   2.30111
   A68        2.15590   0.00000   0.00002  -0.00001   0.00001   2.15592
   A69        1.82616   0.00000   0.00000   0.00000   0.00000   1.82616
   A70        1.91428   0.00000  -0.00001   0.00000  -0.00001   1.91427
   A71        2.23528   0.00000   0.00000   0.00000   0.00000   2.23527
   A72        2.13356   0.00000   0.00001   0.00001   0.00001   2.13357
   A73        1.91307   0.00000   0.00000   0.00001   0.00001   1.91307
   A74        2.18379   0.00000   0.00000   0.00000   0.00000   2.18379
   A75        2.18633   0.00000   0.00000  -0.00001  -0.00001   2.18632
   A76        1.91075   0.00000   0.00000  -0.00001   0.00000   1.91074
   A77        2.16701   0.00000  -0.00001   0.00000  -0.00001   2.16699
   A78        2.20543   0.00000   0.00001   0.00001   0.00001   2.20545
   A79        1.86052   0.00000   0.00000   0.00000   0.00000   1.86053
   A80        2.11687  -0.00001  -0.00003  -0.00002  -0.00005   2.11682
   A81        2.30534   0.00001   0.00003   0.00002   0.00005   2.30538
   A82        1.95175   0.00000  -0.00001   0.00002   0.00001   1.95176
   A83        1.93398   0.00000  -0.00003   0.00000  -0.00003   1.93396
   A84        1.81341   0.00001   0.00012   0.00005   0.00017   1.81358
   A85        1.95311   0.00000   0.00004  -0.00004   0.00000   1.95311
   A86        1.87582   0.00000  -0.00006   0.00005  -0.00001   1.87581
   A87        1.92998   0.00000  -0.00006  -0.00008  -0.00015   1.92984
   A88        2.14969  -0.00001  -0.00015  -0.00005  -0.00020   2.14949
   A89        2.18659   0.00001   0.00010   0.00004   0.00014   2.18673
   A90        1.93743   0.00000   0.00002   0.00000   0.00002   1.93745
    D1        3.12696   0.00000   0.00001  -0.00001  -0.00001   3.12695
    D2        1.02021   0.00000   0.00002  -0.00001   0.00001   1.02022
    D3       -1.01290   0.00000   0.00001   0.00000   0.00001  -1.01289
    D4        1.04149   0.00000   0.00000  -0.00001  -0.00001   1.04148
    D5       -1.06525   0.00000   0.00001  -0.00001   0.00000  -1.06525
    D6       -3.09836   0.00000   0.00001   0.00000   0.00001  -3.09835
    D7       -1.07367   0.00000   0.00000  -0.00001  -0.00001  -1.07368
    D8        3.10277   0.00000   0.00001  -0.00001   0.00001   3.10278
    D9        1.06966   0.00000   0.00001   0.00000   0.00001   1.06967
   D10       -1.78266   0.00000  -0.00018   0.00003  -0.00014  -1.78280
   D11        1.27653   0.00000  -0.00011  -0.00002  -0.00014   1.27639
   D12        0.33392   0.00000  -0.00018   0.00003  -0.00015   0.33377
   D13       -2.89008   0.00000  -0.00012  -0.00003  -0.00014  -2.89022
   D14        2.36138   0.00000  -0.00019   0.00003  -0.00016   2.36122
   D15       -0.86262   0.00000  -0.00013  -0.00002  -0.00015  -0.86277
   D16        3.06138   0.00000   0.00003  -0.00003   0.00000   3.06138
   D17       -0.10238   0.00000   0.00007  -0.00001   0.00006  -0.10232
   D18       -0.00893   0.00000  -0.00002   0.00002  -0.00001  -0.00894
   D19        3.11050   0.00000   0.00002   0.00003   0.00005   3.11055
   D20       -3.07353   0.00000  -0.00003   0.00003   0.00000  -3.07353
   D21        0.07716   0.00000  -0.00009   0.00004  -0.00004   0.07712
   D22        0.00482   0.00000   0.00002  -0.00001   0.00001   0.00483
   D23       -3.12767   0.00000  -0.00004   0.00000  -0.00004  -3.12771
   D24        0.00988   0.00000   0.00002  -0.00002   0.00001   0.00988
   D25       -2.97157   0.00000  -0.00003   0.00008   0.00005  -2.97152
   D26       -3.11099   0.00000  -0.00002  -0.00003  -0.00005  -3.11104
   D27        0.19075   0.00000  -0.00007   0.00007   0.00000   0.19075
   D28        0.00122   0.00000   0.00000   0.00000   0.00000   0.00122
   D29       -3.13688   0.00000   0.00000   0.00000   0.00000  -3.13689
   D30        3.13367   0.00000   0.00005  -0.00001   0.00004   3.13371
   D31       -0.00443   0.00000   0.00005  -0.00001   0.00004  -0.00439
   D32       -0.00668   0.00000  -0.00001   0.00001   0.00000  -0.00668
   D33        2.97587   0.00000   0.00003  -0.00009  -0.00006   2.97580
   D34        3.13135   0.00000  -0.00001   0.00001   0.00000   3.13135
   D35       -0.16929   0.00000   0.00003  -0.00009  -0.00006  -0.16935
   D36        0.80998   0.00000   0.00009   0.00000   0.00010   0.81008
   D37        3.00213   0.00000   0.00012  -0.00003   0.00010   3.00223
   D38       -1.20795   0.00000   0.00010  -0.00009   0.00001  -1.20795
   D39       -2.14122   0.00000   0.00004   0.00012   0.00016  -2.14106
   D40        0.05094   0.00000   0.00007   0.00009   0.00016   0.05109
   D41        2.12403   0.00000   0.00005   0.00002   0.00007   2.12410
   D42       -1.04842   0.00000   0.00010   0.00004   0.00013  -1.04829
   D43        1.06266   0.00000   0.00010   0.00001   0.00011   1.06277
   D44        3.09102   0.00000   0.00011   0.00001   0.00012   3.09114
   D45       -3.13424   0.00000   0.00009   0.00003   0.00012  -3.13412
   D46       -1.02316   0.00000   0.00010   0.00000   0.00010  -1.02306
   D47        1.00520   0.00000   0.00011   0.00000   0.00011   1.00531
   D48        1.06330   0.00000   0.00011   0.00003   0.00014   1.06344
   D49       -3.10880   0.00000   0.00011   0.00000   0.00011  -3.10869
   D50       -1.08044   0.00000   0.00012   0.00000   0.00012  -1.08032
   D51        1.51694   0.00000  -0.00040   0.00027  -0.00013   1.51681
   D52       -1.56173   0.00000  -0.00030   0.00028  -0.00001  -1.56175
   D53       -0.60039   0.00000  -0.00039   0.00029  -0.00010  -0.60049
   D54        2.60412   0.00000  -0.00028   0.00030   0.00002   2.60414
   D55       -2.62473   0.00000  -0.00043   0.00030  -0.00013  -2.62486
   D56        0.57978   0.00000  -0.00032   0.00031  -0.00001   0.57976
   D57       -3.08604   0.00000   0.00008   0.00000   0.00008  -3.08596
   D58        0.03568   0.00000   0.00014  -0.00003   0.00011   0.03579
   D59        0.00149   0.00000  -0.00001  -0.00001  -0.00002   0.00147
   D60        3.12321   0.00000   0.00004  -0.00003   0.00001   3.12322
   D61        3.09202   0.00000  -0.00008   0.00002  -0.00005   3.09197
   D62       -0.05854   0.00000  -0.00010   0.00000  -0.00010  -0.05864
   D63       -0.00092   0.00000   0.00001   0.00003   0.00004  -0.00088
   D64        3.13171   0.00000  -0.00002   0.00001  -0.00001   3.13170
   D65       -0.00153   0.00000   0.00002  -0.00002   0.00000  -0.00153
   D66        3.06124   0.00000   0.00016  -0.00001   0.00015   3.06139
   D67       -3.12454   0.00000  -0.00004   0.00001  -0.00003  -3.12457
   D68       -0.06176   0.00000   0.00010   0.00001   0.00012  -0.06165
   D69       -0.00001   0.00000   0.00000  -0.00004  -0.00004  -0.00005
   D70       -3.13717   0.00000   0.00004   0.00002   0.00007  -3.13710
   D71       -3.13261   0.00000   0.00003  -0.00002   0.00001  -3.13260
   D72        0.01342   0.00000   0.00007   0.00005   0.00011   0.01354
   D73        0.00093   0.00000  -0.00001   0.00004   0.00002   0.00095
   D74       -3.05656   0.00000  -0.00016   0.00003  -0.00013  -3.05670
   D75        3.13796   0.00000  -0.00005  -0.00003  -0.00009   3.13788
   D76        0.08047   0.00000  -0.00020  -0.00004  -0.00024   0.08023
   D77       -0.21994   0.00000   0.00006  -0.00011  -0.00005  -0.21999
   D78       -2.40153   0.00000   0.00008  -0.00011  -0.00003  -2.40156
   D79        1.75956   0.00000   0.00017  -0.00002   0.00015   1.75971
   D80        2.82417   0.00000   0.00024  -0.00011   0.00013   2.82430
   D81        0.64258   0.00000   0.00025  -0.00010   0.00015   0.64273
   D82       -1.47952   0.00001   0.00034  -0.00001   0.00033  -1.47918
   D83       -1.06632   0.00000   0.00001  -0.00003  -0.00003  -1.06635
   D84        3.08907   0.00000   0.00000  -0.00003  -0.00004   3.08903
   D85        1.06150   0.00000   0.00000  -0.00002  -0.00002   1.06148
   D86        1.06051   0.00000   0.00002  -0.00004  -0.00002   1.06048
   D87       -1.06729   0.00000   0.00000  -0.00004  -0.00003  -1.06732
   D88       -3.09486   0.00000   0.00001  -0.00003  -0.00002  -3.09488
   D89        3.13975   0.00000   0.00001  -0.00004  -0.00003   3.13972
   D90        1.01195   0.00000   0.00000  -0.00004  -0.00004   1.01191
   D91       -1.01562   0.00000   0.00000  -0.00003  -0.00003  -1.01564
   D92        0.05444   0.00000   0.00009  -0.00016  -0.00008   0.05437
   D93       -3.08677   0.00000   0.00003  -0.00013  -0.00010  -3.08687
   D94        2.18365   0.00000   0.00009  -0.00017  -0.00008   2.18357
   D95       -0.95756   0.00000   0.00004  -0.00014  -0.00010  -0.95767
   D96       -2.07442   0.00000   0.00010  -0.00017  -0.00008  -2.07450
   D97        1.06756   0.00000   0.00004  -0.00014  -0.00010   1.06746
   D98       -3.13967   0.00000  -0.00002   0.00000  -0.00002  -3.13969
   D99        0.01469   0.00000  -0.00003   0.00003   0.00000   0.01469
   D100       0.00159   0.00000   0.00003  -0.00003   0.00000   0.00160
   D101      -3.12723   0.00000   0.00002   0.00000   0.00002  -3.12721
   D102       3.13978   0.00000   0.00003   0.00000   0.00003   3.13981
   D103      -0.00225   0.00000   0.00002   0.00000   0.00002  -0.00223
   D104      -0.00152   0.00000  -0.00001   0.00003   0.00001  -0.00151
   D105       3.13963   0.00000  -0.00002   0.00002   0.00000   3.13964
   D106      -0.00112   0.00000  -0.00003   0.00002  -0.00001  -0.00113
   D107       3.11181   0.00000  -0.00005  -0.00001  -0.00007   3.11175
   D108       3.12859   0.00000  -0.00003   0.00000  -0.00003   3.12856
   D109      -0.04166   0.00000  -0.00005  -0.00004  -0.00008  -0.04174
   D110       0.00088   0.00000  -0.00001  -0.00001  -0.00002   0.00086
   D111      -3.14001   0.00000  -0.00004  -0.00002  -0.00006  -3.14006
   D112      -3.14027   0.00000   0.00000  -0.00001  -0.00001  -3.14028
   D113       0.00203   0.00000  -0.00004  -0.00001  -0.00005   0.00198
   D114       0.00013   0.00000   0.00002   0.00000   0.00002   0.00015
   D115      -3.10845   0.00000   0.00005   0.00003   0.00008  -3.10837
   D116       3.14100   0.00000   0.00006   0.00000   0.00006   3.14106
   D117       0.03241   0.00000   0.00009   0.00004   0.00012   0.03254
   D118      -1.17353   0.00000   0.00003   0.00002   0.00005  -1.17349
   D119       1.01785   0.00000   0.00003   0.00003   0.00005   1.01790
   D120       3.10847   0.00000  -0.00007   0.00001  -0.00005   3.10841
   D121       1.93104   0.00000   0.00000  -0.00002  -0.00002   1.93102
   D122      -2.16075   0.00000   0.00000  -0.00002  -0.00002  -2.16077
   D123      -0.07014   0.00000  -0.00010  -0.00003  -0.00012  -0.07026
   D124      -0.49040   0.00000  -0.00040   0.00003  -0.00037  -0.49077
   D125       2.49017   0.00000  -0.00061  -0.00005  -0.00066   2.48951
   D126      -2.56126   0.00000  -0.00042  -0.00005  -0.00047  -2.56173
   D127       0.41932  -0.00001  -0.00064  -0.00012  -0.00076   0.41856
   D128       1.58544   0.00000  -0.00040   0.00002  -0.00038   1.58506
   D129      -1.71717   0.00000  -0.00061  -0.00006  -0.00067  -1.71784
         Item               Value     Threshold  Converged?
 Maximum Force            0.000012     0.000450     YES
 RMS     Force            0.000002     0.000300     YES
 Maximum Displacement     0.001256     0.001800     YES
 RMS     Displacement     0.000140     0.001200     YES
 Predicted change in Energy=-8.584272D-09
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! X1    R(1,-1)                -3.3842         -DE/DX =    0.0                 !
 ! Y1    R(1,-2)                -2.6481         -DE/DX =    0.0                 !
 ! Z1    R(1,-3)                 3.0758         -DE/DX =    0.0                 !
 ! X8    R(8,-1)                -2.046          -DE/DX =    0.0                 !
 ! Y8    R(8,-2)                 4.2085         -DE/DX =    0.0                 !
 ! Z8    R(8,-3)                 2.7006         -DE/DX =    0.0                 !
 ! X15   R(15,-1)                5.2266         -DE/DX =    0.0                 !
 ! Y15   R(15,-2)                0.2795         -DE/DX =    0.0                 !
 ! Z15   R(15,-3)                2.4355         -DE/DX =    0.0                 !
 ! R1    R(1,2)                  1.5541         -DE/DX =    0.0                 !
 ! R2    R(1,23)                 1.095          -DE/DX =    0.0                 !
 ! R3    R(1,24)                 1.0962         -DE/DX =    0.0                 !
 ! R4    R(1,25)                 1.0974         -DE/DX =    0.0                 !
 ! R5    R(2,3)                  1.5023         -DE/DX =    0.0                 !
 ! R6    R(2,26)                 1.0953         -DE/DX =    0.0                 !
 ! R7    R(2,27)                 1.0984         -DE/DX =    0.0                 !
 ! R8    R(3,4)                  1.3853         -DE/DX =    0.0                 !
 ! R9    R(3,5)                  1.4033         -DE/DX =    0.0                 !
 ! R10   R(4,7)                  1.4099         -DE/DX =    0.0                 !
 ! R11   R(4,28)                 1.0784         -DE/DX =    0.0                 !
 ! R12   R(5,6)                  1.3633         -DE/DX =    0.0                 !
 ! R13   R(5,29)                 1.0146         -DE/DX =    0.0                 !
 ! R14   R(6,7)                  1.3494         -DE/DX =    0.0                 !
 ! R15   R(6,30)                 1.0783         -DE/DX =    0.0                 !
 ! R16   R(7,22)                 2.0406         -DE/DX =    0.0                 !
 ! R17   R(8,9)                  1.5535         -DE/DX =    0.0                 !
 ! R18   R(8,31)                 1.0963         -DE/DX =    0.0                 !
 ! R19   R(8,32)                 1.0952         -DE/DX =    0.0                 !
 ! R20   R(8,33)                 1.0969         -DE/DX =    0.0                 !
 ! R21   R(9,10)                 1.504          -DE/DX =    0.0                 !
 ! R22   R(9,34)                 1.0958         -DE/DX =    0.0                 !
 ! R23   R(9,35)                 1.0981         -DE/DX =    0.0                 !
 ! R24   R(10,11)                1.3848         -DE/DX =    0.0                 !
 ! R25   R(10,12)                1.4028         -DE/DX =    0.0                 !
 ! R26   R(11,14)                1.4096         -DE/DX =    0.0                 !
 ! R27   R(11,36)                1.0772         -DE/DX =    0.0                 !
 ! R28   R(12,13)                1.3642         -DE/DX =    0.0                 !
 ! R29   R(12,37)                1.0148         -DE/DX =    0.0                 !
 ! R30   R(13,14)                1.3498         -DE/DX =    0.0                 !
 ! R31   R(13,38)                1.0783         -DE/DX =    0.0                 !
 ! R32   R(14,22)                2.0399         -DE/DX =    0.0                 !
 ! R33   R(15,16)                1.5436         -DE/DX =    0.0                 !
 ! R34   R(15,39)                1.097          -DE/DX =    0.0                 !
 ! R35   R(15,40)                1.097          -DE/DX =    0.0                 !
 ! R36   R(15,41)                1.0944         -DE/DX =    0.0                 !
 ! R37   R(16,17)                1.505          -DE/DX =    0.0                 !
 ! R38   R(16,42)                1.0996         -DE/DX =    0.0                 !
 ! R39   R(16,43)                1.0997         -DE/DX =    0.0                 !
 ! R40   R(17,18)                1.385          -DE/DX =    0.0                 !
 ! R41   R(17,19)                1.4046         -DE/DX =    0.0                 !
 ! R42   R(18,21)                1.4114         -DE/DX =    0.0                 !
 ! R43   R(18,44)                1.0778         -DE/DX =    0.0                 !
 ! R44   R(19,20)                1.3646         -DE/DX =    0.0                 !
 ! R45   R(19,45)                1.015          -DE/DX =    0.0                 !
 ! R46   R(20,21)                1.3485         -DE/DX =    0.0                 !
 ! R47   R(20,46)                1.0784         -DE/DX =    0.0                 !
 ! R48   R(21,22)                2.0393         -DE/DX =    0.0                 !
 ! R49   R(22,47)                2.0823         -DE/DX =    0.0                 !
 ! R50   R(47,48)                0.9777         -DE/DX =    0.0                 !
 ! R51   R(47,49)                0.9774         -DE/DX =    0.0                 !
 ! A1    A(2,1,23)             109.7803         -DE/DX =    0.0                 !
 ! A2    A(2,1,24)             111.1966         -DE/DX =    0.0                 !
 ! A3    A(2,1,25)             111.889          -DE/DX =    0.0                 !
 ! A4    A(23,1,24)            108.0294         -DE/DX =    0.0                 !
 ! A5    A(23,1,25)            107.5437         -DE/DX =    0.0                 !
 ! A6    A(24,1,25)            108.2542         -DE/DX =    0.0                 !
 ! A7    A(1,2,3)              112.3171         -DE/DX =    0.0                 !
 ! A8    A(1,2,26)             109.5362         -DE/DX =    0.0                 !
 ! A9    A(1,2,27)             109.6914         -DE/DX =    0.0                 !
 ! A10   A(3,2,26)             108.5556         -DE/DX =    0.0                 !
 ! A11   A(3,2,27)             110.1161         -DE/DX =    0.0                 !
 ! A12   A(26,2,27)            106.4443         -DE/DX =    0.0                 !
 ! A13   A(2,3,4)              132.0374         -DE/DX =    0.0                 !
 ! A14   A(2,3,5)              123.1691         -DE/DX =    0.0                 !
 ! A15   A(4,3,5)              104.6685         -DE/DX =    0.0                 !
 ! A16   A(3,4,7)              109.6859         -DE/DX =    0.0                 !
 ! A17   A(3,4,28)             127.8729         -DE/DX =    0.0                 !
 ! A18   A(7,4,28)             122.4289         -DE/DX =    0.0                 !
 ! A19   A(3,5,6)              109.5788         -DE/DX =    0.0                 !
 ! A20   A(3,5,29)             125.0236         -DE/DX =    0.0                 !
 ! A21   A(6,5,29)             125.3954         -DE/DX =    0.0                 !
 ! A22   A(5,6,7)              109.5328         -DE/DX =    0.0                 !
 ! A23   A(5,6,30)             124.356          -DE/DX =    0.0                 !
 ! A24   A(7,6,30)             126.1108         -DE/DX =    0.0                 !
 ! A25   A(4,7,6)              106.531          -DE/DX =    0.0                 !
 ! A26   A(4,7,22)             126.6496         -DE/DX =    0.0                 !
 ! A27   A(6,7,22)             126.1182         -DE/DX =    0.0                 !
 ! A28   A(9,8,31)             111.1242         -DE/DX =    0.0                 !
 ! A29   A(9,8,32)             109.8071         -DE/DX =    0.0                 !
 ! A30   A(9,8,33)             111.6674         -DE/DX =    0.0                 !
 ! A31   A(31,8,32)            108.0686         -DE/DX =    0.0                 !
 ! A32   A(31,8,33)            108.2598         -DE/DX =    0.0                 !
 ! A33   A(32,8,33)            107.7837         -DE/DX =    0.0                 !
 ! A34   A(8,9,10)             112.7465         -DE/DX =    0.0                 !
 ! A35   A(8,9,34)             109.2918         -DE/DX =    0.0                 !
 ! A36   A(8,9,35)             109.6804         -DE/DX =    0.0                 !
 ! A37   A(10,9,34)            108.6628         -DE/DX =    0.0                 !
 ! A38   A(10,9,35)            109.909          -DE/DX =    0.0                 !
 ! A39   A(34,9,35)            106.3401         -DE/DX =    0.0                 !
 ! A40   A(9,10,11)            131.5458         -DE/DX =    0.0                 !
 ! A41   A(9,10,12)            123.7447         -DE/DX =    0.0                 !
 ! A42   A(11,10,12)           104.6366         -DE/DX =    0.0                 !
 ! A43   A(10,11,14)           109.7581         -DE/DX =    0.0                 !
 ! A44   A(10,11,36)           127.8409         -DE/DX =    0.0                 !
 ! A45   A(14,11,36)           122.391          -DE/DX =    0.0                 !
 ! A46   A(10,12,13)           109.62           -DE/DX =    0.0                 !
 ! A47   A(10,12,37)           125.033          -DE/DX =    0.0                 !
 ! A48   A(13,12,37)           125.3448         -DE/DX =    0.0                 !
 ! A49   A(12,13,14)           109.4695         -DE/DX =    0.0                 !
 ! A50   A(12,13,38)           124.1499         -DE/DX =    0.0                 !
 ! A51   A(14,13,38)           126.3801         -DE/DX =    0.0                 !
 ! A52   A(11,14,13)           106.5157         -DE/DX =    0.0                 !
 ! A53   A(11,14,22)           124.1599         -DE/DX =    0.0                 !
 ! A54   A(13,14,22)           129.1422         -DE/DX =    0.0                 !
 ! A55   A(16,15,39)           111.5216         -DE/DX =    0.0                 !
 ! A56   A(16,15,40)           111.5268         -DE/DX =    0.0                 !
 ! A57   A(16,15,41)           109.7974         -DE/DX =    0.0                 !
 ! A58   A(39,15,40)           108.7936         -DE/DX =    0.0                 !
 ! A59   A(39,15,41)           107.4716         -DE/DX =    0.0                 !
 ! A60   A(40,15,41)           107.5667         -DE/DX =    0.0                 !
 ! A61   A(15,16,17)           112.8131         -DE/DX =    0.0                 !
 ! A62   A(15,16,42)           109.4401         -DE/DX =    0.0                 !
 ! A63   A(15,16,43)           109.4168         -DE/DX =    0.0                 !
 ! A64   A(17,16,42)           109.297          -DE/DX =    0.0                 !
 ! A65   A(17,16,43)           109.3112         -DE/DX =    0.0                 !
 ! A66   A(42,16,43)           106.3564         -DE/DX =    0.0                 !
 ! A67   A(16,17,18)           131.8444         -DE/DX =    0.0                 !
 ! A68   A(16,17,19)           123.5242         -DE/DX =    0.0                 !
 ! A69   A(18,17,19)           104.6314         -DE/DX =    0.0                 !
 ! A70   A(17,18,21)           109.6801         -DE/DX =    0.0                 !
 ! A71   A(17,18,44)           128.0719         -DE/DX =    0.0                 !
 ! A72   A(21,18,44)           122.2439         -DE/DX =    0.0                 !
 ! A73   A(17,19,20)           109.6106         -DE/DX =    0.0                 !
 ! A74   A(17,19,45)           125.1218         -DE/DX =    0.0                 !
 ! A75   A(20,19,45)           125.2676         -DE/DX =    0.0                 !
 ! A76   A(19,20,21)           109.4776         -DE/DX =    0.0                 !
 ! A77   A(19,20,46)           124.1603         -DE/DX =    0.0                 !
 ! A78   A(21,20,46)           126.3621         -DE/DX =    0.0                 !
 ! A79   A(18,21,20)           106.6002         -DE/DX =    0.0                 !
 ! A80   A(18,21,22)           121.2878         -DE/DX =    0.0                 !
 ! A81   A(20,21,22)           132.086          -DE/DX =    0.0                 !
 ! A82   A(7,22,14)            111.8269         -DE/DX =    0.0                 !
 ! A83   A(7,22,21)            110.8091         -DE/DX =    0.0                 !
 ! A84   A(7,22,47)            103.9008         -DE/DX =    0.0                 !
 ! A85   A(14,22,21)           111.905          -DE/DX =    0.0                 !
 ! A86   A(14,22,47)           107.4763         -DE/DX =    0.0                 !
 ! A87   A(21,22,47)           110.5799         -DE/DX =    0.0                 !
 ! A88   A(22,47,48)           123.1679         -DE/DX =    0.0                 !
 ! A89   A(22,47,49)           125.2821         -DE/DX =    0.0                 !
 ! A90   A(48,47,49)           111.0065         -DE/DX =    0.0                 !
 ! D1    D(23,1,2,3)           179.1614         -DE/DX =    0.0                 !
 ! D2    D(23,1,2,26)           58.4539         -DE/DX =    0.0                 !
 ! D3    D(23,1,2,27)          -58.0348         -DE/DX =    0.0                 !
 ! D4    D(24,1,2,3)            59.673          -DE/DX =    0.0                 !
 ! D5    D(24,1,2,26)          -61.0345         -DE/DX =    0.0                 !
 ! D6    D(24,1,2,27)         -177.5231         -DE/DX =    0.0                 !
 ! D7    D(25,1,2,3)           -61.5169         -DE/DX =    0.0                 !
 ! D8    D(25,1,2,26)          177.7756         -DE/DX =    0.0                 !
 ! D9    D(25,1,2,27)           61.287          -DE/DX =    0.0                 !
 ! D10   D(1,2,3,4)           -102.1387         -DE/DX =    0.0                 !
 ! D11   D(1,2,3,5)             73.1397         -DE/DX =    0.0                 !
 ! D12   D(26,2,3,4)            19.1324         -DE/DX =    0.0                 !
 ! D13   D(26,2,3,5)          -165.5892         -DE/DX =    0.0                 !
 ! D14   D(27,2,3,4)           135.2971         -DE/DX =    0.0                 !
 ! D15   D(27,2,3,5)           -49.4245         -DE/DX =    0.0                 !
 ! D16   D(2,3,4,7)            175.4042         -DE/DX =    0.0                 !
 ! D17   D(2,3,4,28)            -5.8657         -DE/DX =    0.0                 !
 ! D18   D(5,3,4,7)             -0.5116         -DE/DX =    0.0                 !
 ! D19   D(5,3,4,28)           178.2185         -DE/DX =    0.0                 !
 ! D20   D(2,3,5,6)           -176.1004         -DE/DX =    0.0                 !
 ! D21   D(2,3,5,29)             4.4208         -DE/DX =    0.0                 !
 ! D22   D(4,3,5,6)              0.2764         -DE/DX =    0.0                 !
 ! D23   D(4,3,5,29)          -179.2024         -DE/DX =    0.0                 !
 ! D24   D(3,4,7,6)              0.5658         -DE/DX =    0.0                 !
 ! D25   D(3,4,7,22)          -170.2584         -DE/DX =    0.0                 !
 ! D26   D(28,4,7,6)          -178.2466         -DE/DX =    0.0                 !
 ! D27   D(28,4,7,22)           10.9292         -DE/DX =    0.0                 !
 ! D28   D(3,5,6,7)              0.0698         -DE/DX =    0.0                 !
 ! D29   D(3,5,6,30)          -179.7302         -DE/DX =    0.0                 !
 ! D30   D(29,5,6,7)           179.5462         -DE/DX =    0.0                 !
 ! D31   D(29,5,6,30)           -0.2538         -DE/DX =    0.0                 !
 ! D32   D(5,6,7,4)             -0.3826         -DE/DX =    0.0                 !
 ! D33   D(5,6,7,22)           170.5046         -DE/DX =    0.0                 !
 ! D34   D(30,6,7,4)           179.4131         -DE/DX =    0.0                 !
 ! D35   D(30,6,7,22)           -9.6997         -DE/DX =    0.0                 !
 ! D36   D(4,7,22,14)           46.4086         -DE/DX =    0.0                 !
 ! D37   D(4,7,22,21)          172.0096         -DE/DX =    0.0                 !
 ! D38   D(4,7,22,47)          -69.2105         -DE/DX =    0.0                 !
 ! D39   D(6,7,22,14)         -122.6827         -DE/DX =    0.0                 !
 ! D40   D(6,7,22,21)            2.9184         -DE/DX =    0.0                 !
 ! D41   D(6,7,22,47)          121.6982         -DE/DX =    0.0                 !
 ! D42   D(31,8,9,10)          -60.0701         -DE/DX =    0.0                 !
 ! D43   D(31,8,9,34)           60.8862         -DE/DX =    0.0                 !
 ! D44   D(31,8,9,35)          177.1025         -DE/DX =    0.0                 !
 ! D45   D(32,8,9,10)         -179.5789         -DE/DX =    0.0                 !
 ! D46   D(32,8,9,34)          -58.6226         -DE/DX =    0.0                 !
 ! D47   D(32,8,9,35)           57.5938         -DE/DX =    0.0                 !
 ! D48   D(33,8,9,10)           60.9227         -DE/DX =    0.0                 !
 ! D49   D(33,8,9,34)         -178.121          -DE/DX =    0.0                 !
 ! D50   D(33,8,9,35)          -61.9046         -DE/DX =    0.0                 !
 ! D51   D(8,9,10,11)           86.9145         -DE/DX =    0.0                 !
 ! D52   D(8,9,10,12)          -89.4806         -DE/DX =    0.0                 !
 ! D53   D(34,9,10,11)         -34.3999         -DE/DX =    0.0                 !
 ! D54   D(34,9,10,12)         149.205          -DE/DX =    0.0                 !
 ! D55   D(35,9,10,11)        -150.3861         -DE/DX =    0.0                 !
 ! D56   D(35,9,10,12)          33.2188         -DE/DX =    0.0                 !
 ! D57   D(9,10,11,14)        -176.8171         -DE/DX =    0.0                 !
 ! D58   D(9,10,11,36)           2.0443         -DE/DX =    0.0                 !
 ! D59   D(12,10,11,14)          0.0853         -DE/DX =    0.0                 !
 ! D60   D(12,10,11,36)        178.9467         -DE/DX =    0.0                 !
 ! D61   D(9,10,12,13)         177.1597         -DE/DX =    0.0                 !
 ! D62   D(9,10,12,37)          -3.354          -DE/DX =    0.0                 !
 ! D63   D(11,10,12,13)         -0.0526         -DE/DX =    0.0                 !
 ! D64   D(11,10,12,37)        179.4338         -DE/DX =    0.0                 !
 ! D65   D(10,11,14,13)         -0.0879         -DE/DX =    0.0                 !
 ! D66   D(10,11,14,22)        175.3963         -DE/DX =    0.0                 !
 ! D67   D(36,11,14,13)       -179.0231         -DE/DX =    0.0                 !
 ! D68   D(36,11,14,22)         -3.5388         -DE/DX =    0.0                 !
 ! D69   D(10,12,13,14)         -0.0007         -DE/DX =    0.0                 !
 ! D70   D(10,12,13,38)       -179.7467         -DE/DX =    0.0                 !
 ! D71   D(37,12,13,14)       -179.4851         -DE/DX =    0.0                 !
 ! D72   D(37,12,13,38)          0.7689         -DE/DX =    0.0                 !
 ! D73   D(12,13,14,11)          0.0532         -DE/DX =    0.0                 !
 ! D74   D(12,13,14,22)       -175.1282         -DE/DX =    0.0                 !
 ! D75   D(38,13,14,11)        179.7921         -DE/DX =    0.0                 !
 ! D76   D(38,13,14,22)          4.6107         -DE/DX =    0.0                 !
 ! D77   D(11,14,22,7)         -12.6017         -DE/DX =    0.0                 !
 ! D78   D(11,14,22,21)       -137.5975         -DE/DX =    0.0                 !
 ! D79   D(11,14,22,47)        100.8151         -DE/DX =    0.0                 !
 ! D80   D(13,14,22,7)         161.813          -DE/DX =    0.0                 !
 ! D81   D(13,14,22,21)         36.8172         -DE/DX =    0.0                 !
 ! D82   D(13,14,22,47)        -84.7701         -DE/DX =    0.0                 !
 ! D83   D(39,15,16,17)        -61.0958         -DE/DX =    0.0                 !
 ! D84   D(39,15,16,42)        176.9905         -DE/DX =    0.0                 !
 ! D85   D(39,15,16,43)         60.8194         -DE/DX =    0.0                 !
 ! D86   D(40,15,16,17)         60.7626         -DE/DX =    0.0                 !
 ! D87   D(40,15,16,42)        -61.1511         -DE/DX =    0.0                 !
 ! D88   D(40,15,16,43)       -177.3222         -DE/DX =    0.0                 !
 ! D89   D(41,15,16,17)        179.8943         -DE/DX =    0.0                 !
 ! D90   D(41,15,16,42)         57.9806         -DE/DX =    0.0                 !
 ! D91   D(41,15,16,43)        -58.1905         -DE/DX =    0.0                 !
 ! D92   D(15,16,17,18)          3.1193         -DE/DX =    0.0                 !
 ! D93   D(15,16,17,19)       -176.8587         -DE/DX =    0.0                 !
 ! D94   D(42,16,17,18)        125.1137         -DE/DX =    0.0                 !
 ! D95   D(42,16,17,19)        -54.8644         -DE/DX =    0.0                 !
 ! D96   D(43,16,17,18)       -118.8555         -DE/DX =    0.0                 !
 ! D97   D(43,16,17,19)         61.1665         -DE/DX =    0.0                 !
 ! D98   D(16,17,18,21)       -179.8897         -DE/DX =    0.0                 !
 ! D99   D(16,17,18,44)          0.8417         -DE/DX =    0.0                 !
 ! D100  D(19,17,18,21)          0.0914         -DE/DX =    0.0                 !
 ! D101  D(19,17,18,44)       -179.1772         -DE/DX =    0.0                 !
 ! D102  D(16,17,19,20)        179.8963         -DE/DX =    0.0                 !
 ! D103  D(16,17,19,45)         -0.1292         -DE/DX =    0.0                 !
 ! D104  D(18,17,19,20)         -0.0869         -DE/DX =    0.0                 !
 ! D105  D(18,17,19,45)        179.8877         -DE/DX =    0.0                 !
 ! D106  D(17,18,21,20)         -0.064          -DE/DX =    0.0                 !
 ! D107  D(17,18,21,22)        178.2938         -DE/DX =    0.0                 !
 ! D108  D(44,18,21,20)        179.2552         -DE/DX =    0.0                 !
 ! D109  D(44,18,21,22)         -2.387          -DE/DX =    0.0                 !
 ! D110  D(17,19,20,21)          0.0504         -DE/DX =    0.0                 !
 ! D111  D(17,19,20,46)       -179.9092         -DE/DX =    0.0                 !
 ! D112  D(45,19,20,21)       -179.9241         -DE/DX =    0.0                 !
 ! D113  D(45,19,20,46)          0.1163         -DE/DX =    0.0                 !
 ! D114  D(19,20,21,18)          0.0077         -DE/DX =    0.0                 !
 ! D115  D(19,20,21,22)       -178.1012         -DE/DX =    0.0                 !
 ! D116  D(46,20,21,18)        179.9662         -DE/DX =    0.0                 !
 ! D117  D(46,20,21,22)          1.8572         -DE/DX =    0.0                 !
 ! D118  D(18,21,22,7)         -67.2385         -DE/DX =    0.0                 !
 ! D119  D(18,21,22,14)         58.3187         -DE/DX =    0.0                 !
 ! D120  D(18,21,22,47)        178.102          -DE/DX =    0.0                 !
 ! D121  D(20,21,22,7)         110.6407         -DE/DX =    0.0                 !
 ! D122  D(20,21,22,14)       -123.8021         -DE/DX =    0.0                 !
 ! D123  D(20,21,22,47)         -4.0187         -DE/DX =    0.0                 !
 ! D124  D(7,22,47,48)         -28.098          -DE/DX =    0.0                 !
 ! D125  D(7,22,47,49)         142.6763         -DE/DX =    0.0                 !
 ! D126  D(14,22,47,48)       -146.7493         -DE/DX =    0.0                 !
 ! D127  D(14,22,47,49)         24.025          -DE/DX =    0.0                 !
 ! D128  D(21,22,47,48)         90.839          -DE/DX =    0.0                 !
 ! D129  D(21,22,47,49)        -98.3867         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384199   -2.648140    3.075850
      2          6           0       -3.255114   -3.156071    1.612830
      3          6           0       -2.003813   -2.660570    0.945229
      4          6           0       -1.781273   -1.647914    0.026536
      5          7           0       -0.724653   -3.148832    1.252708
      6          6           0        0.212047   -2.450058    0.550546
      7          7           0       -0.397492   -1.516318   -0.209365
      8          6           0       -2.046034    4.208519    2.700645
      9          6           0       -2.449680    4.132644    1.202370
     10          6           0       -1.448972    3.381544    0.367824
     11          6           0       -1.316685    2.032306    0.085654
     12          7           0       -0.349674    3.984675   -0.261184
     13          6           0        0.399781    3.031746   -0.886696
     14          7           0       -0.162561    1.819707   -0.695179
     15          6           0        5.226609    0.279522    2.435484
     16          6           0        5.698681   -0.033696    0.999558
     17          6           0        4.560643   -0.132701    0.019712
     18          6           0        3.196787    0.059770    0.165140
     19          7           0        4.728890   -0.471570   -1.332946
     20          6           0        3.515502   -0.480295   -1.957260
     21          7           0        2.551394   -0.159381   -1.070748
     22         30           0        0.524490   -0.020169   -1.246408
     23          1           0       -4.314915   -3.020400    3.516601
     24          1           0       -3.404684   -1.552773    3.114787
     25          1           0       -2.556590   -2.999051    3.705272
     26          1           0       -4.118547   -2.817586    1.030067
     27          1           0       -3.281480   -4.254029    1.598566
     28          1           0       -2.514321   -1.038264   -0.477269
     29          1           0       -0.530896   -3.911210    1.893550
     30          1           0        1.273536   -2.631934    0.604080
     31          1           0       -1.956480    3.206770    3.136918
     32          1           0       -2.808960    4.757046    3.263199
     33          1           0       -1.090329    4.729337    2.836724
     34          1           0       -3.422669    3.636367    1.114249
     35          1           0       -2.582996    5.146963    0.803481
     36          1           0       -1.955155    1.225039    0.403423
     37          1           0       -0.149715    4.979539   -0.256930
     38          1           0        1.302135    3.237974   -1.439919
     39          1           0        4.704181    1.242776    2.486235
     40          1           0        4.561994   -0.503704    2.820564
     41          1           0        6.090274    0.338475    3.105030
     42          1           0        6.263082   -0.977413    0.997533
     43          1           0        6.398525    0.746408    0.666473
     44          1           0        2.656747    0.344685    1.053328
     45          1           0        5.617929   -0.677816   -1.777028
     46          1           0        3.373092   -0.712044   -3.000779
     47          8           0       -0.063176   -0.342256   -3.217873
     48          1           0       -0.293732   -1.224746   -3.569919
     49          1           0       -0.267993    0.358601   -3.867586
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554054   0.000000
     3  C    2.538733   1.502320   0.000000
     4  C    3.587219   2.638764   1.385278   0.000000
     5  N    3.263085   2.555968   1.403280   2.207419   0.000000
     6  C    4.398793   3.694334   2.260559   2.211639   1.363350
     7  N    4.581929   3.764995   2.285315   1.409899   2.215804
     8  C    6.996087   7.542043   7.089968   6.443506   7.614012
     9  C    7.096639   7.344561   6.812685   5.936683   7.483191
    10  C    6.887350   6.895839   6.094947   5.051964   6.629741
    11  C    5.926420   5.745348   4.820176   3.709899   5.343847
    12  N    8.021120   7.933711   6.953481   5.818790   7.302014
    13  C    7.891855   7.608874   6.444818   5.243110   6.636335
    14  N    6.675422   6.296758   5.114101   3.894290   5.366245
    15  C    9.117417   9.188019   7.946321   7.656922   6.969225
    16  C    9.677035   9.502408   8.138294   7.713765   7.143344
    17  C    8.876256   8.530231   7.094983   6.520415   6.208999
    18  C    7.688587   7.352853   5.920728   5.264643   5.182240
    19  N    9.486683   8.923478   7.437143   6.753829   6.602611
    20  C    8.811221   8.108425   6.606125   5.775345   5.950117
    21  N    7.656334   7.063800   5.574049   4.710813   5.006769
    22  Zn   6.392651   5.682827   4.262312   3.096204   4.194576
    23  H    1.095022   2.183101   3.476007   4.525884   4.246374
    24  H    1.096250   2.202001   2.810095   3.490245   3.632810
    25  H    1.097382   2.211539   2.835131   3.994971   3.064882
    26  H    2.180185   1.095310   2.122252   2.799653   3.417281
    27  H    2.184445   1.098367   2.144387   3.393190   2.806856
    28  H    3.996629   3.066333   2.217205   1.078356   3.263469
    29  H    3.336842   2.840845   2.152417   3.189309   1.014614
    30  H    5.272988   4.669150   3.295181   3.260937   2.163483
    31  H    6.026780   6.670460   6.263499   5.768287   6.742501
    32  H    7.429857   8.095690   7.812956   7.249527   8.419580
    33  H    7.729565   8.268245   7.682638   7.003134   8.044151
    34  H    6.583645   6.812773   6.457022   5.639231   7.303245
    35  H    8.158996   8.369419   7.830269   6.885983   8.513252
    36  H    4.917880   4.727228   3.923503   2.902780   4.622355
    37  H    8.930330   8.906607   7.953246   6.831212   8.287338
    38  H    8.774977   8.424465   7.170149   5.960687   7.221453
    39  H    8.994930   9.135812   7.912521   7.514474   7.090843
    40  H    8.234425   8.342712   7.160919   7.025158   6.115840
    41  H    9.934100  10.088348   8.897935   8.682402   7.876270
    42  H   10.009034   9.783720   8.436664   8.130439   7.321790
    43  H   10.631544  10.455509   9.071080   8.547010   8.139793
    44  H    7.038510   6.893361   5.546536   4.971999   4.866033
    45  H   10.414937   9.816505   8.332644   7.677377   7.450742
    46  H    9.291656   8.437522   6.948298   6.050452   6.389178
    47  O    7.480457   6.437524   5.145102   3.896510   5.319822
    48  H    7.466142   6.273810   5.037115   3.914886   5.210137
    49  H    8.183063   7.163154   5.940678   4.634684   6.223185
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349397   0.000000
     8  C    7.352449   6.630204   0.000000
     9  C    7.130332   6.173755   1.553550   0.000000
    10  C    6.066296   5.042599   2.546061   1.504007   0.000000
    11  C    4.758648   3.677593   3.479372   2.634797   1.384761
    12  N    6.510010   5.501446   3.420551   2.563963   1.402809
    13  C    5.670192   4.666831   4.498424   3.700757   2.261430
    14  N    4.463525   3.379390   4.559113   3.765804   2.285642
    15  C    6.012440   6.469218   8.270348   8.677127   7.645988
    16  C    6.011951   6.389286   8.992813   9.153978   7.946816
    17  C    4.956028   5.152667   8.347561   8.290747   6.970407
    18  C    3.918729   3.942479   7.150390   7.038944   5.714747
    19  N    5.278620   5.351049   9.169116   8.897106   7.476970
    20  C    4.591500   4.409082   8.637809   8.175932   6.705655
    21  N    3.653537   3.358450   7.378232   6.971319   5.532681
    22  Zn   3.038260   2.040581   6.329978   5.664632   4.251110
    23  H    5.442073   5.611710   7.620425   7.746019   7.688519
    24  H    4.523405   4.482690   5.933796   6.073989   5.976462
    25  H    4.233089   4.710051   7.295136   7.558904   7.285422
    26  H    4.372535   4.132280   7.513475   7.149861   6.781918
    27  H    4.069077   4.368187   8.622971   8.437130   7.948257
    28  H    3.237692   2.186613   6.152005   5.437247   4.624267
    29  H    2.119102   3.189914   8.299220   8.298377   7.506994
    30  H    1.078287   2.167631   7.887137   7.744663   6.605284
    31  H    6.587225   5.994632   1.096292   2.200675   2.820638
    32  H    8.272081   7.564984   1.095174   2.183112   3.482065
    33  H    7.646339   6.983329   1.096878   2.207938   2.835602
    34  H    7.111504   6.119953   2.176955   1.095794   2.125457
    35  H    8.098825   7.085309   2.183629   1.098056   2.143016
    36  H    4.269045   3.211987   3.766516   3.055658   2.215401
    37  H    7.482098   6.500755   3.596908   2.852477   2.152202
    38  H    6.124046   5.196758   5.412620   4.675280   3.295017
    39  H    6.128881   6.395774   7.376111   7.821597   6.850057
    40  H    5.278571   5.899352   8.116986   8.560248   7.565897
    41  H    6.989624   7.517751   9.018884   9.536595   8.578624
    42  H    6.243677   6.790454   9.941624  10.102815   8.881036
    43  H    6.964434   7.216153   9.350649   9.489178   8.283497
    44  H    3.746990   3.792902   6.305475   6.359752   5.152606
    45  H    6.146707   6.272635  10.132233   9.854119   8.427329
    46  H    5.062095   4.759849   9.278206   8.662687   7.166397
    47  O    4.326611   3.246739   7.724645   6.727458   5.352041
    48  H    4.328445   3.374775   8.480029   7.491627   6.169141
    49  H    5.257271   4.112746   7.818245   6.686375   5.335877
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.206163   0.000000
    13  C    2.211471   1.364193   0.000000
    14  N    1.409575   2.215953   1.349795   0.000000
    15  C    7.169983   7.217695   6.473785   6.419999   0.000000
    16  C    7.370139   7.370168   6.405718   6.376629   1.543646
    17  C    6.263753   6.414274   5.305476   5.160585   2.539565
    18  C    4.926322   5.306979   4.214527   3.888798   3.053348
    19  N    6.695581   6.840951   5.586909   5.439026   3.874652
    20  C    5.816932   6.144284   4.815419   4.517855   4.775082
    21  N    4.593778   5.122968   3.853129   3.379852   4.432051
    22  Zn   3.062183   4.215875   3.075570   2.039862   5.979638
    23  H    6.803721   8.891900   8.845669   7.642498  10.153768
    24  H    5.136942   7.168933   7.176603   6.033309   8.849745
    25  H    6.320882   8.329207   8.136143   6.950955   8.540469
    26  H    5.680123   7.883051   7.635703   6.334886   9.944809
    27  H    6.757761   8.940381   8.532920   7.202721   9.676833
    28  H    3.343593   5.473784   5.022410   3.707595   8.375124
    29  H    6.261896   8.186619   7.536615   6.299254   7.141765
    30  H    5.360331   6.867533   5.921413   4.854643   5.239982
    31  H    3.331504   3.838497   4.666056   4.452758   7.788296
    32  H    4.443860   4.366454   5.522166   5.594653   9.236001
    33  H    3.859223   3.271104   4.355009   4.669158   7.737283
    34  H    2.840104   3.384736   4.356659   4.147600   9.371451
    35  H    3.438010   2.733524   4.028375   4.378940   9.345874
    36  H    1.077173   3.261114   3.236406   2.184937   7.523364
    37  H    3.188317   1.014768   2.119540   3.190104   7.631783
    38  H    3.261783   2.162280   1.078345   2.170588   6.258808
    39  H    6.529700   6.372424   5.753689   5.842896   1.096980
    40  H    6.962036   7.332613   6.600545   6.330886   1.097016
    41  H    8.176108   8.130136   7.454482   7.465493   1.094387
    42  H    8.206266   8.362729   7.348603   7.209580   2.172985
    43  H    7.843172   7.542222   6.604546   6.786304   2.172733
    44  H    4.424095   4.900616   4.009724   3.630629   2.918697
    45  H    7.674844   7.723270   6.463947   6.389217   4.337613
    46  H    6.249123   6.589655   5.227417   4.922033   5.828524
    47  O    4.257126   5.248469   4.127058   3.323846   7.767167
    48  H    5.001803   6.171622   5.079209   4.189275   8.294688
    49  H    4.419180   5.114804   4.059228   3.494297   8.362153
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505001   0.000000
    18  C    2.639027   1.385027   0.000000
    19  N    2.563747   1.404572   2.207697   0.000000
    20  C    3.702498   2.263087   2.213104   1.364608   0.000000
    21  N    3.769267   2.286241   1.411374   2.215333   1.348479
    22  Zn   5.640638   4.231579   3.023248   4.229449   3.108566
    23  H   10.748396   9.967075   8.783246  10.573791   9.885885
    24  H    9.468528   8.662709   7.408112   9.333078   8.646666
    25  H    9.179527   8.512011   7.415542   9.211408   8.676330
    26  H   10.204359   9.140994   7.908311   9.453294   8.524421
    27  H    9.940488   8.998723   7.914007   9.330959   8.548914
    28  H    8.404973   7.149976   5.851078   7.315561   6.233817
    29  H    7.392020   6.611518   5.714167   7.064472   6.555399
    30  H    5.146761   4.170458   3.337189   4.512064   4.026962
    31  H    8.583147   7.958765   6.729876   8.843305   8.335928
    32  H   10.022736   9.420239   8.229907  10.260710   9.730456
    33  H    8.494252   7.969219   6.879068   8.848666   8.446078
    34  H    9.832677   8.895908   7.583538   9.450494   8.632456
    35  H    9.770561   8.917440   7.726119   9.465512   8.745251
    36  H    7.779524   6.666807   5.287450   7.111253   6.197506
    37  H    7.804808   6.956939   5.965010   7.394132   6.792255
    38  H    5.998707   4.910178   4.033224   5.051218   4.357999
    39  H    2.197412   2.827769   3.009855   4.186375   4.911882
    40  H    2.197505   2.825317   3.038515   4.156986   4.891144
    41  H    2.173677   3.475768   4.134356   4.712236   5.738172
    42  H    1.099615   2.137280   3.342273   2.835622   4.065356
    43  H    1.099678   2.137508   3.312693   2.875557   4.086636
    44  H    3.065848   2.218351   1.077821   3.264101   3.237545
    45  H    2.851463   2.154827   3.190295   1.014956   2.119362
    46  H    4.676667   3.296860   3.263407   2.162795   1.078388
    47  O    7.147092   5.648502   4.715269   5.151075   3.796728
    48  H    7.629398   6.135386   5.271087   5.549599   4.202992
    49  H    7.710005   6.218376   5.325117   5.664135   4.320640
                   21         22         23         24         25
    21  N    0.000000
    22  Zn   2.039259   0.000000
    23  H    8.739302   7.423441   0.000000
    24  H    7.411822   6.066902   1.773106   0.000000
    25  H    7.547555   6.548735   1.768547   1.777542   0.000000
    26  H    7.481149   5.879257   2.502509   2.540750   3.103121
    27  H    7.610111   6.364342   2.503735   3.100144   2.557078
    28  H    5.175531   3.295825   4.808535   3.736352   4.619537
    29  H    5.688919   5.110125   4.212676   3.913093   2.866672
    30  H    3.248305   3.287353   6.313832   5.417931   4.941865
    31  H    7.025408   5.981797   6.669634   4.975041   6.260621
    32  H    8.466862   7.366833   7.925957   6.339616   7.772784
    33  H    7.240859   6.468184   8.421319   6.700631   7.914056
    34  H    7.407520   5.875629   7.133018   5.561443   7.175811
    35  H    7.617873   6.368498   8.778746   7.134688   8.647464
    36  H    4.939512   3.228176   5.769237   4.143533   5.395078
    37  H    5.862320   5.141079   9.776884   8.039552   9.227675
    38  H    3.638538   3.355245   9.761434   8.114847   8.958975
    39  H    4.387786   5.744343  10.028979   8.600225   8.496938
    40  H    4.393561   5.751131   9.252985   8.040837   7.594979
    41  H    5.496240   7.074008  10.941635   9.681484   9.288037
    42  H    4.327076   6.235626  11.064064   9.913601   9.444866
    43  H    4.317268   6.225034  11.708539  10.362595  10.171374
    44  H    2.185608   3.157281   8.123767   6.677642   6.737378
    45  H    3.189239   5.163060  11.496591  10.300628  10.112691
    46  H    2.169250   3.416292  10.339740   9.167618   9.239192
    47  O    3.388151   2.082251   8.402553   7.261791   7.823402
    48  H    3.933903   2.742115   8.343444   7.380441   7.822857
    49  H    4.004941   2.764429   9.073117   7.889595   8.594166
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.757055   0.000000
    28  H    2.830475   3.903687   0.000000
    29  H    3.848747   2.787517   4.220021   0.000000
    30  H    5.412069   4.936432   4.249348   2.560324   0.000000
    31  H    6.738414   7.732120   5.603021   7.365045   7.137138
    32  H    8.004808   9.175716   6.903878   9.066652   8.850690
    33  H    8.330076   9.329257   6.802611   8.709856   8.047413
    34  H    6.491906   7.906507   5.020976   8.120073   7.848963
    35  H    8.114389   9.460375   6.316808   9.351463   8.684690
    36  H    4.627717   5.762611   2.492152   5.534442   5.033979
    37  H    8.843254   9.925200   6.469456   9.155069   7.791117
    38  H    8.494376   9.293655   5.811905   8.098324   6.215671
    39  H    9.820769   9.735174   8.129716   7.370271   5.506833
    40  H    9.160334   8.779424   7.825324   6.197417   4.500680
    41  H   10.885137  10.544681   9.421642   7.960364   6.187006
    42  H   10.543506  10.109209   8.900648   7.454405   5.271415
    43  H   11.110493  10.935065   9.161442   8.438958   6.138616
    44  H    7.476972   7.530471   5.567335   5.383279   3.312908
    45  H   10.356513  10.167763   8.243348   7.857228   5.325599
    46  H    8.763885   8.830796   6.413748   7.030665   4.592290
    47  O    6.373248   6.989816   3.742118   6.251627   4.651532
    48  H    6.190817   6.694507   3.811860   6.092851   4.675336
    49  H    6.992992   7.761203   4.300171   7.175730   5.596017
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.773704   0.000000
    33  H    1.777229   1.770972   0.000000
    34  H    2.534848   2.500109   3.098599   0.000000
    35  H    3.098677   2.500661   2.556667   1.755998   0.000000
    36  H    3.376279   4.624109   4.353043   2.910907   3.991958
    37  H    4.233830   4.417284   3.243155   3.794269   2.659579
    38  H    5.618450   6.428686   5.122277   5.385747   4.875585
    39  H    6.974602   8.330730   6.771654   8.582385   8.436664
    40  H    7.507210   9.066553   7.702839   9.154592   9.330035
    41  H    8.542738   9.937060   8.420968  10.263303  10.180585
    42  H    9.468133  10.969011   9.488006  10.729136  10.760982
    43  H    9.053319  10.373330   8.755377  10.247352  10.002568
    44  H    5.815044   7.363859   6.037073   6.913623   7.111906
    45  H    9.828965  11.222927   9.773676  10.426125  10.384713
    46  H    9.024011  10.361764   9.143697   9.056739   9.180161
    47  O    7.520875   8.691750   7.964562   6.773694   7.256192
    48  H    8.208820   9.423360   8.782410   7.440571   8.060151
    49  H    7.747654   8.755052   8.045330   6.746437   7.078596
                   36         37         38         39         40
    36  H    0.000000
    37  H    4.218051   0.000000
    38  H    4.249677   2.557417   0.000000
    39  H    6.977477   6.711830   5.565017   0.000000
    40  H    7.162706   7.857298   6.540531   1.783868   0.000000
    41  H    8.533089   8.472291   7.210404   1.766896   1.768001
    42  H    8.528961   8.842110   6.951377   3.094454   2.538019
    43  H    8.371514   7.851848   6.051278   2.535491   3.094469
    44  H    4.739941   5.574484   4.052452   2.655518   2.733652
    45  H    8.107208   8.220832   5.837219   4.764349   4.720505
    46  H    6.612949   7.234155   4.725229   5.974985   5.945160
    47  O    4.376046   6.090663   4.224127   7.601110   7.607955
    48  H    4.954716   7.034897   5.196110   8.230723   8.058302
    49  H    4.673194   5.865483   4.080399   8.116362   8.294799
                   41         42         43         44         45
    41  H    0.000000
    42  H    2.490576   0.000000
    43  H    2.491584   1.760541   0.000000
    44  H    3.999828   3.841446   3.783113   0.000000
    45  H    5.009037   2.864292   2.934015   4.221969   0.000000
    46  H    6.765174   4.940542   4.972832   4.250366   2.556957
    47  O    8.849150   7.628539   7.617540   5.110091   5.870570
    48  H    9.367717   7.994660   8.162031   5.704634   6.201719
    49  H    9.436384   8.252833   8.071589   5.724482   6.331562
                   46         47         48         49
    46  H    0.000000
    47  O    3.462920   0.000000
    48  H    3.745982   0.977691   0.000000
    49  H    3.892960   0.977383   1.611290   0.000000
 Stoichiometry    C15H26N6OZn(2+)
 Framework group  C1[X(C15H26N6OZn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.372347   -3.014650    1.903292
      2          6           0       -3.904944   -3.435855    0.482305
      3          6           0       -2.546711   -2.890518    0.143517
      4          6           0       -2.145370   -1.824328   -0.644618
      5          7           0       -1.359326   -3.383373    0.706016
      6          6           0       -0.304263   -2.636152    0.273321
      7          7           0       -0.747376   -1.665957   -0.553266
      8          6           0       -3.138617    3.864830    2.212953
      9          6           0       -3.191817    3.871835    0.660330
     10          6           0       -2.011915    3.179949    0.034902
     11          6           0       -1.789029    1.850628   -0.282569
     12          7           0       -0.812855    3.829032   -0.294979
     13          6           0        0.079699    2.921151   -0.785002
     14          7           0       -0.483950    1.694693   -0.791836
     15          6           0        4.092660    0.028138    3.390702
     16          6           0        4.883611   -0.196944    2.084342
     17          6           0        3.998658   -0.250101    0.868176
     18          6           0        2.633201   -0.079538    0.710904
     19          7           0        4.475486   -0.508538   -0.427459
     20          6           0        3.434860   -0.492858   -1.310071
     21          7           0        2.288549   -0.233071   -0.649104
     22         30           0        0.351010   -0.103508   -1.271787
     23          1           0       -5.369918   -3.420745    2.100809
     24          1           0       -4.425728   -1.923618    1.995821
     25          1           0       -3.700505   -3.393368    2.683964
     26          1           0       -4.621930   -3.072587   -0.261785
     27          1           0       -3.902703   -4.531354    0.403011
     28          1           0       -2.759294   -1.193668   -1.267689
     29          1           0       -1.298132   -4.179629    1.331853
     30          1           0        0.721558   -2.810563    0.556119
     31          1           0       -3.127346    2.840439    2.603275
     32          1           0       -4.020981    4.372516    2.616803
     33          1           0       -2.250263    4.386109    2.590094
     34          1           0       -4.108383    3.372114    0.327239
     35          1           0       -3.254432    4.906190    0.297126
     36          1           0       -2.464425    1.020208   -0.161965
     37          1           0       -0.641449    4.823868   -0.191656
     38          1           0        1.078770    3.167728   -1.107311
     39          1           0        3.550727    0.981756    3.373802
     40          1           0        3.376064   -0.782427    3.572140
     41          1           0        4.781340    0.056607    4.240757
     42          1           0        5.454984   -1.133472    2.159198
     43          1           0        5.622849    0.607837    1.961284
     44          1           0        1.900335    0.148309    1.467667
     45          1           0        5.446232   -0.680165   -0.668982
     46          1           0        3.536936   -0.665236   -2.369688
     47          8           0        0.230944   -0.316704   -3.339611
     48          1           0        0.105721   -1.179542   -3.782001
     49          1           0        0.162364    0.418543   -3.979913
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1979735      0.1527138      0.1181136

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues --  -19.43836 -14.62071 -14.61945 -14.61825 -14.58907
 Alpha  occ. eigenvalues --  -14.58718 -14.58647 -10.49946 -10.49714 -10.49546
 Alpha  occ. eigenvalues --  -10.46290 -10.46081 -10.45841 -10.44127 -10.44043
 Alpha  occ. eigenvalues --  -10.43762 -10.39458 -10.39124 -10.38994 -10.35718
 Alpha  occ. eigenvalues --  -10.35550 -10.35239  -1.30687  -1.26260  -1.26147
 Alpha  occ. eigenvalues --   -1.25959  -1.12179  -1.11998  -1.11819  -1.01164
 Alpha  occ. eigenvalues --   -1.00917  -1.00703  -0.94141  -0.94004  -0.93752
 Alpha  occ. eigenvalues --   -0.86718  -0.86626  -0.86364  -0.85237  -0.84798
 Alpha  occ. eigenvalues --   -0.84569  -0.83978  -0.83861  -0.83377  -0.82989
 Alpha  occ. eigenvalues --   -0.82723  -0.82350  -0.82190  -0.81777  -0.81267
 Alpha  occ. eigenvalues --   -0.76538  -0.76257  -0.76063  -0.71270  -0.68962
 Alpha  occ. eigenvalues --   -0.68885  -0.68688  -0.67902  -0.67519  -0.67197
 Alpha  occ. eigenvalues --   -0.66370  -0.66211  -0.65491  -0.64509  -0.64052
 Alpha  occ. eigenvalues --   -0.63937  -0.63299  -0.62686  -0.62232  -0.60883
 Alpha  occ. eigenvalues --   -0.60536  -0.57777  -0.57362  -0.56723  -0.56497
 Alpha  occ. eigenvalues --   -0.55858  -0.54770  -0.54410  -0.54253  -0.54040
 Alpha  occ. eigenvalues --   -0.53635  -0.53244  -0.52767  -0.52704  -0.52609
 Alpha  occ. eigenvalues --   -0.46329  -0.45993  -0.45717
 Alpha virt. eigenvalues --   -0.23786  -0.22855  -0.22655  -0.22414  -0.18657
 Alpha virt. eigenvalues --   -0.18407  -0.18162  -0.17417  -0.17247  -0.16823
 Alpha virt. eigenvalues --   -0.12430  -0.12105  -0.11918  -0.10706  -0.10106
 Alpha virt. eigenvalues --   -0.09462  -0.08369  -0.08246  -0.07691  -0.06856
 Alpha virt. eigenvalues --   -0.06774  -0.05513  -0.05050  -0.04804  -0.04213
 Alpha virt. eigenvalues --   -0.03690  -0.03631  -0.03154  -0.02337  -0.02067
 Alpha virt. eigenvalues --   -0.01481  -0.01148  -0.00744  -0.00198   0.00350
 Alpha virt. eigenvalues --    0.01157   0.01849   0.02155   0.02317   0.02575
 Alpha virt. eigenvalues --    0.02759   0.03027   0.03099   0.03810   0.03953
 Alpha virt. eigenvalues --    0.04681   0.05067   0.05165   0.05602   0.05800
 Alpha virt. eigenvalues --    0.06292   0.06673   0.08643   0.08911   0.09081
 Alpha virt. eigenvalues --    0.09688   0.10427   0.10624   0.10907   0.11868
 Alpha virt. eigenvalues --    0.11914   0.12212   0.12724   0.12929   0.13292
 Alpha virt. eigenvalues --    0.13819   0.14077   0.14607   0.14957   0.15492
 Alpha virt. eigenvalues --    0.15986   0.16734   0.16938   0.18478   0.19311
 Alpha virt. eigenvalues --    0.20012   0.20436   0.21127   0.22246   0.22804
 Alpha virt. eigenvalues --    0.23037   0.23851   0.24224   0.25046   0.25943
 Alpha virt. eigenvalues --    0.26103   0.26389   0.27442   0.27780   0.28413
 Alpha virt. eigenvalues --    0.28596   0.29208   0.30044   0.30389   0.31257
 Alpha virt. eigenvalues --    0.31505   0.31784   0.32833   0.32878   0.34076
 Alpha virt. eigenvalues --    0.35457   0.36327   0.37844   0.39174   0.41694
 Alpha virt. eigenvalues --    0.42158   0.43792   0.45698   0.46987   0.48421
 Alpha virt. eigenvalues --    0.49179   0.49921   0.51998   0.53444   0.55183
 Alpha virt. eigenvalues --    0.55560   0.58102   0.59314   0.61264   0.61762
 Alpha virt. eigenvalues --    0.62792   0.65043   0.65816   0.66476   0.67782
 Alpha virt. eigenvalues --    0.68583   0.71501   0.72291   0.73042   0.74560
 Alpha virt. eigenvalues --    0.76226   0.77420   0.79674   0.80603   0.85984
 Alpha virt. eigenvalues --    0.86823   0.86964   0.89089   0.89977   0.91525
 Alpha virt. eigenvalues --    0.92308   0.92979   0.93467   0.93943   0.94317
 Alpha virt. eigenvalues --    0.94756   0.96148   0.96644   0.97025   0.97297
 Alpha virt. eigenvalues --    0.97888   0.97938   0.98569   0.98918   0.99211
 Alpha virt. eigenvalues --    0.99931   1.01182   1.05867   1.09405   1.11426
 Alpha virt. eigenvalues --    1.12393   1.16241   1.19229   1.20057   1.23792
 Alpha virt. eigenvalues --    1.26819   1.28515   1.32646   1.33949   1.34414
 Alpha virt. eigenvalues --    1.35652   1.38247   1.39066   1.49327   1.49505
 Alpha virt. eigenvalues --    1.52642   1.58449   1.63943   1.65996   9.11249
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    5.310047   0.326196  -0.075136  -0.011259  -0.002290   0.000524
     2  C    0.326196   5.251879   0.321529  -0.047435  -0.037058   0.003507
     3  C   -0.075136   0.321529   4.771643   0.487469   0.367325  -0.097652
     4  C   -0.011259  -0.047435   0.487469   5.436466  -0.054850  -0.203097
     5  N   -0.002290  -0.037058   0.367325  -0.054850   6.483442   0.435620
     6  C    0.000524   0.003507  -0.097652  -0.203097   0.435620   5.181416
     7  N   -0.000427   0.001595  -0.093969   0.390477  -0.086386   0.466231
     8  C    0.000000   0.000000   0.000000   0.000007   0.000000   0.000000
     9  C    0.000000   0.000000  -0.000001   0.000006   0.000000   0.000000
    10  C   -0.000002  -0.000001  -0.000020   0.000056  -0.000003  -0.000014
    11  C    0.000029   0.000016  -0.000309   0.002772  -0.000086   0.000102
    12  N    0.000000   0.000000   0.000000  -0.000008   0.000000   0.000001
    13  C    0.000000   0.000000   0.000017   0.000216   0.000000   0.000006
    14  N    0.000000  -0.000001  -0.000087  -0.000739   0.000008   0.000261
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000018
    16  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000045
    17  C    0.000000   0.000000  -0.000005   0.000007  -0.000002  -0.000131
    18  C    0.000000   0.000000  -0.000069   0.000107  -0.000068  -0.000627
    19  N    0.000000   0.000000   0.000000   0.000001   0.000000  -0.000128
    20  C    0.000000   0.000000  -0.000004  -0.000005   0.000000   0.000481
    21  N    0.000000   0.000000  -0.000016   0.000453   0.000067   0.000839
    22  Zn   0.000034  -0.001348   0.002265  -0.003746   0.000216  -0.016655
    23  H    0.373763  -0.027303   0.005580  -0.000073   0.000067  -0.000002
    24  H    0.375605  -0.037350  -0.002989   0.002537  -0.000304  -0.000039
    25  H    0.374830  -0.035310  -0.004337   0.000257   0.002384   0.000086
    26  H   -0.035131   0.378488  -0.031049  -0.000662   0.002859   0.000114
    27  H   -0.039113   0.360868  -0.017212   0.002791  -0.005689   0.000466
    28  H    0.000337  -0.001818  -0.015972   0.332588   0.002093   0.006341
    29  H    0.000284  -0.004021  -0.013901   0.009771   0.296889  -0.028327
    30  H   -0.000005  -0.000363  -0.003363   0.005763  -0.021470   0.326860
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000011   0.000000   0.000000
    35  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    36  H    0.000010  -0.000018   0.000542   0.005561  -0.000009   0.000114
    37  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000001
    39  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000001
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000004
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000001
    43  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    44  H    0.000000   0.000000   0.000005  -0.000005   0.000002   0.000050
    45  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    46  H    0.000000   0.000000   0.000000  -0.000001   0.000000  -0.000022
    47  O    0.000000   0.000000  -0.000100   0.000265   0.000006  -0.000212
    48  H    0.000000   0.000000  -0.000005   0.000116   0.000000  -0.000028
    49  H    0.000000   0.000000   0.000002  -0.000016   0.000000  -0.000001
               7          8          9         10         11         12
     1  C   -0.000427   0.000000   0.000000  -0.000002   0.000029   0.000000
     2  C    0.001595   0.000000   0.000000  -0.000001   0.000016   0.000000
     3  C   -0.093969   0.000000  -0.000001  -0.000020  -0.000309   0.000000
     4  C    0.390477   0.000007   0.000006   0.000056   0.002772  -0.000008
     5  N   -0.086386   0.000000   0.000000  -0.000003  -0.000086   0.000000
     6  C    0.466231   0.000000   0.000000  -0.000014   0.000102   0.000001
     7  N    6.562330   0.000000  -0.000003  -0.000010  -0.000257   0.000004
     8  C    0.000000   5.309707   0.323653  -0.072980  -0.010337  -0.003794
     9  C   -0.000003   0.323653   5.253604   0.313829  -0.055521  -0.031461
    10  C   -0.000010  -0.072980   0.313829   4.783680   0.491488   0.373228
    11  C   -0.000257  -0.010337  -0.055521   0.491488   5.384984  -0.049198
    12  N    0.000004  -0.003794  -0.031461   0.373228  -0.049198   6.465624
    13  C    0.000383   0.000120   0.005385  -0.097769  -0.207200   0.435809
    14  N   -0.008276  -0.000297   0.001338  -0.090773   0.385435  -0.086322
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  C   -0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    17  C   -0.000086   0.000000   0.000000  -0.000008  -0.000007   0.000001
    18  C    0.000424  -0.000001   0.000001  -0.000080  -0.000145  -0.000041
    19  N    0.000018   0.000000   0.000000   0.000000   0.000001   0.000000
    20  C   -0.000214   0.000000   0.000000   0.000001   0.000002   0.000002
    21  N   -0.009777   0.000000   0.000000  -0.000035   0.000519   0.000035
    22  Zn   0.175645  -0.000023  -0.001545   0.000133  -0.002249  -0.000343
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H   -0.000061   0.000000   0.000000  -0.000002   0.000001   0.000000
    25  H    0.000006   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000195   0.000000   0.000000   0.000000   0.000006   0.000000
    27  H   -0.000178   0.000000   0.000000   0.000000   0.000000   0.000000
    28  H   -0.017201   0.000000  -0.000001   0.000074  -0.001218   0.000000
    29  H    0.004603   0.000000   0.000000   0.000000   0.000001   0.000000
    30  H   -0.013536   0.000000   0.000000   0.000000   0.000006   0.000000
    31  H    0.000000   0.376834  -0.036134  -0.005318   0.003542  -0.000050
    32  H    0.000000   0.372724  -0.027288   0.006043  -0.000068   0.000029
    33  H    0.000000   0.376995  -0.037251  -0.002000   0.000439   0.001289
    34  H    0.000000  -0.035856   0.378934  -0.030944  -0.000618   0.002001
    35  H    0.000000  -0.038802   0.361749  -0.017572   0.003699  -0.004978
    36  H   -0.000067   0.000084  -0.000939  -0.015162   0.341499   0.002042
    37  H    0.000000   0.000081  -0.004308  -0.013933   0.009650   0.296818
    38  H   -0.000007  -0.000001  -0.000336  -0.002709   0.005426  -0.020490
    39  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    44  H   -0.000046   0.000000   0.000000  -0.000006   0.000057  -0.000002
    45  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    46  H   -0.000007   0.000000   0.000000   0.000000   0.000000   0.000000
    47  O   -0.006514   0.000000   0.000000  -0.000136  -0.000419   0.000008
    48  H    0.000307   0.000000   0.000000   0.000001  -0.000009   0.000000
    49  H    0.000225   0.000000   0.000000  -0.000004  -0.000037   0.000000
              13         14         15         16         17         18
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000  -0.000001   0.000000   0.000000   0.000000   0.000000
     3  C    0.000017  -0.000087   0.000000   0.000000  -0.000005  -0.000069
     4  C    0.000216  -0.000739   0.000000   0.000000   0.000007   0.000107
     5  N    0.000000   0.000008   0.000000   0.000000  -0.000002  -0.000068
     6  C    0.000006   0.000261  -0.000018   0.000045  -0.000131  -0.000627
     7  N    0.000383  -0.008276   0.000000  -0.000001  -0.000086   0.000424
     8  C    0.000120  -0.000297   0.000000   0.000000   0.000000  -0.000001
     9  C    0.005385   0.001338   0.000000   0.000000   0.000000   0.000001
    10  C   -0.097769  -0.090773   0.000000   0.000000  -0.000008  -0.000080
    11  C   -0.207200   0.385435   0.000000   0.000000  -0.000007  -0.000145
    12  N    0.435809  -0.086322   0.000000   0.000000   0.000001  -0.000041
    13  C    5.192274   0.469416  -0.000005   0.000014   0.000077   0.000279
    14  N    0.469416   6.560891  -0.000001   0.000001  -0.000052   0.000055
    15  C   -0.000005  -0.000001   5.285933   0.331338  -0.064485   0.006206
    16  C    0.000014   0.000001   0.331338   5.217905   0.328586  -0.078058
    17  C    0.000077  -0.000052  -0.064485   0.328586   4.787439   0.507326
    18  C    0.000279   0.000055   0.006206  -0.078058   0.507326   5.425973
    19  N   -0.000039   0.000008   0.003559  -0.027375   0.356229  -0.065451
    20  C    0.000140   0.000088  -0.000507   0.004033  -0.081580  -0.206866
    21  N   -0.000170  -0.009497  -0.000484   0.004212  -0.093491   0.349425
    22  Zn  -0.018084   0.182043   0.000623  -0.002363  -0.000500   0.000461
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    28  H   -0.000020   0.000045   0.000000   0.000000   0.000000   0.000000
    29  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000003
    30  H    0.000000  -0.000009  -0.000002  -0.000006   0.000108   0.001338
    31  H    0.000019  -0.000058   0.000000   0.000000   0.000000   0.000000
    32  H   -0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H   -0.000044   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H    0.000092   0.000183   0.000000   0.000000   0.000000   0.000000
    35  H    0.000469  -0.000179   0.000000   0.000000   0.000000   0.000000
    36  H    0.006105  -0.019147   0.000000   0.000000   0.000000  -0.000003
    37  H   -0.027621   0.004544   0.000000   0.000000   0.000000   0.000001
    38  H    0.327796  -0.012519   0.000000  -0.000002  -0.000037   0.000034
    39  H    0.000000   0.000000   0.374334  -0.033557  -0.006889   0.005528
    40  H    0.000000   0.000000   0.374400  -0.034193  -0.006391   0.004896
    41  H    0.000000   0.000000   0.367442  -0.022603   0.004169  -0.000207
    42  H    0.000000   0.000000  -0.036354   0.367869  -0.022529   0.000992
    43  H    0.000000   0.000000  -0.035424   0.369179  -0.024194  -0.000389
    44  H   -0.000045   0.000219   0.001761  -0.001504  -0.015064   0.340467
    45  H    0.000000   0.000000   0.000091  -0.003111  -0.014379   0.009932
    46  H   -0.000022  -0.000004   0.000001  -0.000258  -0.003147   0.005244
    47  O   -0.000552  -0.005286   0.000000   0.000000  -0.000053   0.000042
    48  H    0.000005   0.000157   0.000000   0.000000   0.000001  -0.000005
    49  H    0.000109   0.000156   0.000000   0.000000   0.000001  -0.000004
              19         20         21         22         23         24
     1  C    0.000000   0.000000   0.000000   0.000034   0.373763   0.375605
     2  C    0.000000   0.000000   0.000000  -0.001348  -0.027303  -0.037350
     3  C    0.000000  -0.000004  -0.000016   0.002265   0.005580  -0.002989
     4  C    0.000001  -0.000005   0.000453  -0.003746  -0.000073   0.002537
     5  N    0.000000   0.000000   0.000067   0.000216   0.000067  -0.000304
     6  C   -0.000128   0.000481   0.000839  -0.016655  -0.000002  -0.000039
     7  N    0.000018  -0.000214  -0.009777   0.175645   0.000000  -0.000061
     8  C    0.000000   0.000000   0.000000  -0.000023   0.000000   0.000000
     9  C    0.000000   0.000000   0.000000  -0.001545   0.000000   0.000000
    10  C    0.000000   0.000001  -0.000035   0.000133   0.000000  -0.000002
    11  C    0.000001   0.000002   0.000519  -0.002249   0.000000   0.000001
    12  N    0.000000   0.000002   0.000035  -0.000343   0.000000   0.000000
    13  C   -0.000039   0.000140  -0.000170  -0.018084   0.000000   0.000000
    14  N    0.000008   0.000088  -0.009497   0.182043   0.000000   0.000000
    15  C    0.003559  -0.000507  -0.000484   0.000623   0.000000   0.000000
    16  C   -0.027375   0.004033   0.004212  -0.002363   0.000000   0.000000
    17  C    0.356229  -0.081580  -0.093491  -0.000500   0.000000   0.000000
    18  C   -0.065451  -0.206866   0.349425   0.000461   0.000000   0.000000
    19  N    6.479568   0.439531  -0.086141  -0.000432   0.000000   0.000000
    20  C    0.439531   5.161768   0.479130  -0.016914   0.000000   0.000000
    21  N   -0.086141   0.479130   6.616213   0.172592   0.000000   0.000000
    22  Zn  -0.000432  -0.016914   0.172592  10.266445  -0.000012   0.000309
    23  H    0.000000   0.000000   0.000000  -0.000012   0.435616  -0.017778
    24  H    0.000000   0.000000   0.000000   0.000309  -0.017778   0.495951
    25  H    0.000000   0.000000   0.000000   0.000054  -0.017963  -0.022184
    26  H    0.000000   0.000000   0.000000   0.000206  -0.001988  -0.003027
    27  H    0.000000   0.000000   0.000000   0.000208  -0.002165   0.003122
    28  H    0.000000   0.000000  -0.000004   0.000353   0.000000   0.000002
    29  H    0.000000   0.000000   0.000001   0.000550  -0.000025   0.000021
    30  H    0.000000  -0.000063   0.000372   0.004730   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000267   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000  -0.000017   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000114   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000243   0.000000   0.000000
    35  H    0.000000   0.000000   0.000000   0.000164   0.000000   0.000000
    36  H    0.000000   0.000000  -0.000008   0.000223   0.000000   0.000003
    37  H    0.000000   0.000000   0.000000   0.000556   0.000000   0.000000
    38  H    0.000002  -0.000023   0.000272   0.005185   0.000000   0.000000
    39  H   -0.000001   0.000010   0.000009   0.000270   0.000000   0.000000
    40  H   -0.000002   0.000014  -0.000012   0.000343   0.000000   0.000000
    41  H   -0.000070   0.000004  -0.000004  -0.000021   0.000000   0.000000
    42  H   -0.003735   0.000613  -0.000078   0.000097   0.000000   0.000000
    43  H   -0.003501   0.000626  -0.000075   0.000197   0.000000   0.000000
    44  H    0.001802   0.005441  -0.020148   0.001237   0.000000   0.000000
    45  H    0.296502  -0.027676   0.004696   0.000734   0.000000   0.000000
    46  H   -0.020673   0.328826  -0.013615   0.006114   0.000000   0.000000
    47  O    0.000039  -0.000380  -0.004552   0.113797   0.000000   0.000000
    48  H    0.000000  -0.000027   0.000040  -0.002716   0.000000   0.000000
    49  H    0.000000  -0.000017   0.000045  -0.002818   0.000000   0.000000
              25         26         27         28         29         30
     1  C    0.374830  -0.035131  -0.039113   0.000337   0.000284  -0.000005
     2  C   -0.035310   0.378488   0.360868  -0.001818  -0.004021  -0.000363
     3  C   -0.004337  -0.031049  -0.017212  -0.015972  -0.013901  -0.003363
     4  C    0.000257  -0.000662   0.002791   0.332588   0.009771   0.005763
     5  N    0.002384   0.002859  -0.005689   0.002093   0.296889  -0.021470
     6  C    0.000086   0.000114   0.000466   0.006341  -0.028327   0.326860
     7  N    0.000006   0.000195  -0.000178  -0.017201   0.004603  -0.013536
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000000   0.000000   0.000000  -0.000001   0.000000   0.000000
    10  C    0.000000   0.000000   0.000000   0.000074   0.000000   0.000000
    11  C    0.000000   0.000006   0.000000  -0.001218   0.000001   0.000006
    12  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    13  C    0.000000   0.000000   0.000000  -0.000020   0.000000   0.000000
    14  N    0.000000   0.000000   0.000000   0.000045   0.000000  -0.000009
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000002
    16  C    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000006
    17  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000108
    18  C    0.000000   0.000000   0.000000   0.000000   0.000003   0.001338
    19  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    20  C    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000063
    21  N    0.000000   0.000000   0.000000  -0.000004   0.000001   0.000372
    22  Zn   0.000054   0.000206   0.000208   0.000353   0.000550   0.004730
    23  H   -0.017963  -0.001988  -0.002165   0.000000  -0.000025   0.000000
    24  H   -0.022184  -0.003027   0.003122   0.000002   0.000021   0.000000
    25  H    0.503604   0.002872  -0.002982   0.000001   0.000446   0.000002
    26  H    0.002872   0.474605  -0.022996   0.000649   0.000058   0.000001
    27  H   -0.002982  -0.022996   0.490718   0.000052   0.000571  -0.000001
    28  H    0.000001   0.000649   0.000052   0.407512  -0.000049  -0.000058
    29  H    0.000446   0.000058   0.000571  -0.000049   0.364284   0.000823
    30  H    0.000002   0.000001  -0.000001  -0.000058   0.000823   0.411593
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000  -0.000001   0.000000   0.000000
    35  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    36  H    0.000000   0.000001   0.000000  -0.000400   0.000000   0.000000
    37  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    39  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000001
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000197
    45  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    46  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000004
    47  O    0.000000   0.000000   0.000000  -0.000102   0.000000   0.000003
    48  H    0.000000   0.000000   0.000000  -0.000001   0.000000  -0.000001
    49  H    0.000000   0.000000   0.000000  -0.000007   0.000000   0.000000
              31         32         33         34         35         36
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000010
     2  C    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000018
     3  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000542
     4  C    0.000000   0.000000   0.000000   0.000011   0.000000   0.005561
     5  N    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000009
     6  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000114
     7  N    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000067
     8  C    0.376834   0.372724   0.376995  -0.035856  -0.038802   0.000084
     9  C   -0.036134  -0.027288  -0.037251   0.378934   0.361749  -0.000939
    10  C   -0.005318   0.006043  -0.002000  -0.030944  -0.017572  -0.015162
    11  C    0.003542  -0.000068   0.000439  -0.000618   0.003699   0.341499
    12  N   -0.000050   0.000029   0.001289   0.002001  -0.004978   0.002042
    13  C    0.000019  -0.000001  -0.000044   0.000092   0.000469   0.006105
    14  N   -0.000058   0.000000   0.000000   0.000183  -0.000179  -0.019147
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    18  C    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000003
    19  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    20  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    21  N    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000008
    22  Zn   0.000267  -0.000017   0.000114   0.000243   0.000164   0.000223
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000003
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000001
    27  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    28  H    0.000000   0.000000   0.000000  -0.000001   0.000000  -0.000400
    29  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.494665  -0.018193  -0.021124  -0.002978   0.003049  -0.000081
    32  H   -0.018193   0.440819  -0.018028  -0.002231  -0.002118   0.000003
    33  H   -0.021124  -0.018028   0.493016   0.002892  -0.002913   0.000005
    34  H   -0.002978  -0.002231   0.002892   0.476623  -0.023787   0.000505
    35  H    0.003049  -0.002118  -0.002913  -0.023787   0.496758   0.000039
    36  H   -0.000081   0.000003   0.000005   0.000505   0.000039   0.403536
    37  H    0.000012  -0.000012   0.000005   0.000049   0.001200  -0.000048
    38  H    0.000000   0.000000   0.000001   0.000001  -0.000002  -0.000057
    39  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000002
    45  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    46  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    47  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000040
    48  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    49  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000001
              37         38         39         40         41         42
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     4  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     5  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     6  C    0.000000  -0.000001   0.000001   0.000004   0.000000   0.000001
     7  N    0.000000  -0.000007   0.000000   0.000000   0.000000   0.000000
     8  C    0.000081  -0.000001   0.000000   0.000000   0.000000   0.000000
     9  C   -0.004308  -0.000336   0.000000   0.000000   0.000000   0.000000
    10  C   -0.013933  -0.002709   0.000000   0.000000   0.000000   0.000000
    11  C    0.009650   0.005426   0.000000   0.000000   0.000000   0.000000
    12  N    0.296818  -0.020490   0.000000   0.000000   0.000000   0.000000
    13  C   -0.027621   0.327796   0.000000   0.000000   0.000000   0.000000
    14  N    0.004544  -0.012519   0.000000   0.000000   0.000000   0.000000
    15  C    0.000000   0.000000   0.374334   0.374400   0.367442  -0.036354
    16  C    0.000000  -0.000002  -0.033557  -0.034193  -0.022603   0.367869
    17  C    0.000000  -0.000037  -0.006889  -0.006391   0.004169  -0.022529
    18  C    0.000001   0.000034   0.005528   0.004896  -0.000207   0.000992
    19  N    0.000000   0.000002  -0.000001  -0.000002  -0.000070  -0.003735
    20  C    0.000000  -0.000023   0.000010   0.000014   0.000004   0.000613
    21  N    0.000000   0.000272   0.000009  -0.000012  -0.000004  -0.000078
    22  Zn   0.000556   0.005185   0.000270   0.000343  -0.000021   0.000097
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    30  H    0.000000   0.000000   0.000000  -0.000001   0.000000   0.000000
    31  H    0.000012   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H   -0.000012   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000005   0.000001   0.000000   0.000000   0.000000   0.000000
    34  H    0.000049   0.000001   0.000000   0.000000   0.000000   0.000000
    35  H    0.001200  -0.000002   0.000000   0.000000   0.000000   0.000000
    36  H   -0.000048  -0.000057   0.000000   0.000000   0.000000   0.000000
    37  H    0.364082   0.000823   0.000000   0.000000   0.000000   0.000000
    38  H    0.000823   0.411045   0.000000   0.000000   0.000000   0.000000
    39  H    0.000000   0.000000   0.498981  -0.023994  -0.018728   0.003027
    40  H    0.000000   0.000000  -0.023994   0.502624  -0.018594  -0.003438
    41  H    0.000000   0.000000  -0.018728  -0.018594   0.443302  -0.001722
    42  H    0.000000   0.000000   0.003027  -0.003438  -0.001722   0.487059
    43  H    0.000000   0.000000  -0.003428   0.003039  -0.001675  -0.029230
    44  H    0.000000  -0.000006   0.000153  -0.000079   0.000009   0.000092
    45  H    0.000000   0.000000   0.000001   0.000001  -0.000002   0.000297
    46  H    0.000000   0.000002   0.000000   0.000000   0.000000  -0.000001
    47  O    0.000000   0.000005   0.000000   0.000000   0.000000   0.000000
    48  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    49  H    0.000000  -0.000009   0.000000   0.000000   0.000000   0.000000
              43         44         45         46         47         48
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  C    0.000000   0.000005   0.000000   0.000000  -0.000100  -0.000005
     4  C    0.000000  -0.000005   0.000000  -0.000001   0.000265   0.000116
     5  N    0.000000   0.000002   0.000000   0.000000   0.000006   0.000000
     6  C    0.000000   0.000050   0.000000  -0.000022  -0.000212  -0.000028
     7  N    0.000000  -0.000046   0.000000  -0.000007  -0.006514   0.000307
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    10  C    0.000000  -0.000006   0.000000   0.000000  -0.000136   0.000001
    11  C    0.000000   0.000057   0.000000   0.000000  -0.000419  -0.000009
    12  N    0.000000  -0.000002   0.000000   0.000000   0.000008   0.000000
    13  C    0.000000  -0.000045   0.000000  -0.000022  -0.000552   0.000005
    14  N    0.000000   0.000219   0.000000  -0.000004  -0.005286   0.000157
    15  C   -0.035424   0.001761   0.000091   0.000001   0.000000   0.000000
    16  C    0.369179  -0.001504  -0.003111  -0.000258   0.000000   0.000000
    17  C   -0.024194  -0.015064  -0.014379  -0.003147  -0.000053   0.000001
    18  C   -0.000389   0.340467   0.009932   0.005244   0.000042  -0.000005
    19  N   -0.003501   0.001802   0.296502  -0.020673   0.000039   0.000000
    20  C    0.000626   0.005441  -0.027676   0.328826  -0.000380  -0.000027
    21  N   -0.000075  -0.020148   0.004696  -0.013615  -0.004552   0.000040
    22  Zn   0.000197   0.001237   0.000734   0.006114   0.113797  -0.002716
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    28  H    0.000000   0.000000   0.000000   0.000000  -0.000102  -0.000001
    29  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    30  H    0.000000  -0.000197   0.000000   0.000004   0.000003  -0.000001
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    36  H    0.000000   0.000002   0.000000   0.000000   0.000040   0.000000
    37  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    38  H    0.000000  -0.000006   0.000000   0.000002   0.000005   0.000000
    39  H   -0.003428   0.000153   0.000001   0.000000   0.000000   0.000000
    40  H    0.003039  -0.000079   0.000001   0.000000   0.000000   0.000000
    41  H   -0.001675   0.000009  -0.000002   0.000000   0.000000   0.000000
    42  H   -0.029230   0.000092   0.000297  -0.000001   0.000000   0.000000
    43  H    0.482117   0.000083   0.000112   0.000000   0.000000   0.000000
    44  H    0.000083   0.399907  -0.000045  -0.000059  -0.000001   0.000000
    45  H    0.000112  -0.000045   0.361220   0.000902   0.000000   0.000000
    46  H    0.000000  -0.000059   0.000902   0.411664   0.000369  -0.000023
    47  O    0.000000  -0.000001   0.000000   0.000369   8.150007   0.266108
    48  H    0.000000   0.000000   0.000000  -0.000023   0.266108   0.294513
    49  H    0.000000   0.000000   0.000000  -0.000019   0.266573  -0.020356
              49
     1  C    0.000000
     2  C    0.000000
     3  C    0.000002
     4  C   -0.000016
     5  N    0.000000
     6  C   -0.000001
     7  N    0.000225
     8  C    0.000000
     9  C    0.000000
    10  C   -0.000004
    11  C   -0.000037
    12  N    0.000000
    13  C    0.000109
    14  N    0.000156
    15  C    0.000000
    16  C    0.000000
    17  C    0.000001
    18  C   -0.000004
    19  N    0.000000
    20  C   -0.000017
    21  N    0.000045
    22  Zn  -0.002818
    23  H    0.000000
    24  H    0.000000
    25  H    0.000000
    26  H    0.000000
    27  H    0.000000
    28  H   -0.000007
    29  H    0.000000
    30  H    0.000000
    31  H    0.000000
    32  H    0.000000
    33  H    0.000000
    34  H    0.000000
    35  H    0.000000
    36  H    0.000001
    37  H    0.000000
    38  H   -0.000009
    39  H    0.000000
    40  H    0.000000
    41  H    0.000000
    42  H    0.000000
    43  H    0.000000
    44  H    0.000000
    45  H    0.000000
    46  H   -0.000019
    47  O    0.266573
    48  H   -0.020356
    49  H    0.295511
 Mulliken charges:
               1
     1  C   -0.598299
     2  C   -0.452051
     3  C    0.399818
     4  C   -0.355799
     5  N   -0.382763
     6  C   -0.076116
     7  N   -0.365421
     8  C   -0.598112
     9  C   -0.443710
    10  C    0.380949
    11  C   -0.301990
    12  N   -0.380202
    13  C   -0.087161
    14  N   -0.371599
    15  C   -0.608409
    16  C   -0.420150
    17  C    0.349087
    18  C   -0.306719
    19  N   -0.369713
    20  C   -0.086434
    21  N   -0.390814
    22  Zn   1.133378
    23  H    0.252282
    24  H    0.206181
    25  H    0.198233
    26  H    0.234796
    27  H    0.231539
    28  H    0.286804
    29  H    0.368017
    30  H    0.287473
    31  H    0.205547
    32  H    0.248339
    33  H    0.206604
    34  H    0.234882
    35  H    0.223224
    36  H    0.275624
    37  H    0.368102
    38  H    0.285605
    39  H    0.204280
    40  H    0.201383
    41  H    0.248701
    42  H    0.237041
    43  H    0.242563
    44  H    0.285919
    45  H    0.370724
    46  H    0.284726
    47  O   -0.778952
    48  H    0.461926
    49  H    0.460664
 Sum of Mulliken charges =   2.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C    0.058397
     2  C    0.014284
     3  C    0.399818
     4  C   -0.068995
     5  N   -0.014745
     6  C    0.211357
     7  N   -0.365421
     8  C    0.062378
     9  C    0.014397
    10  C    0.380949
    11  C   -0.026366
    12  N   -0.012100
    13  C    0.198444
    14  N   -0.371599
    15  C    0.045956
    16  C    0.059454
    17  C    0.349087
    18  C   -0.020800
    19  N    0.001011
    20  C    0.198292
    21  N   -0.390814
    22  Zn   1.133378
    47  O    0.143638
 Electronic spatial extent (au):  <R**2>=          10248.7151
 Charge=              2.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              3.5859    Y=             -0.5402    Z=             -4.5737  Tot=              5.8368
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -40.9600   YY=            -56.4492   ZZ=            -89.7455
   XY=             -0.9773   XZ=             -6.2444   YZ=             -4.9478
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             21.4249   YY=              5.9357   ZZ=            -27.3606
   XY=             -0.9773   XZ=             -6.2444   YZ=             -4.9478
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            216.9479  YYY=             73.2559  ZZZ=           -185.0725  XYY=           -119.9873
  XXY=            -57.8976  XXZ=             25.4261  XZZ=             51.0657  YZZ=            -23.8953
  YYZ=             22.0035  XYZ=              6.7079
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -4408.7258 YYYY=          -3104.3032 ZZZZ=          -1310.8884 XXXY=            -50.7300
 XXXZ=            -56.1058 YYYX=              3.2414 YYYZ=           -144.3040 ZZZX=             11.3457
 ZZZY=             51.7505 XXYY=          -1446.2185 XXZZ=          -1170.7875 YYZZ=           -993.9280
 XXYZ=             18.0727 YYXZ=           -176.5396 ZZXY=             -3.3666
 N-N= 2.015789291281D+03 E-N=-6.529233790878D+03  KE= 1.099766754739D+03
 1\1\GINC-LONG-70A4001LUX\FOpt\RB3LYP\LANL2DZ\C15H26N6O1Zn1(2+)\LONG\19
 -Apr-2020\0\\# opt b3lyp/lanl2dz geom=connectivity\\5h8x\\2,1\C,-3.384
 1989902,-2.6481395979,3.0758496388\C,-3.2551135554,-3.1560711888,1.612
 8300822\C,-2.0038129839,-2.6605697725,0.9452291011\C,-1.7812727151,-1.
 6479139124,0.0265355799\N,-0.7246527077,-3.1488317771,1.2527075285\C,0
 .2120472367,-2.4500578501,0.550546188\N,-0.3974918732,-1.5163184465,-0
 .2093645983\C,-2.0460336226,4.2085192826,2.7006447538\C,-2.4496799999,
 4.1326443637,1.2023695152\C,-1.4489715993,3.3815436206,0.3678235945\C,
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 611842236\C,0.3997812748,3.0317459304,-0.8866962743\N,-0.1625613879,1.
 8197073228,-0.6951791496\C,5.2266094129,0.2795224454,2.4354840074\C,5.
 698680667,-0.0336964757,0.9995577135\C,4.5606433654,-0.1327014882,0.01
 97122783\C,3.1967865169,0.0597696236,0.1651398315\N,4.7288904014,-0.47
 15699938,-1.3329461676\C,3.5155023891,-0.4802952297,-1.9572600254\N,2.
 5513941036,-0.1593814827,-1.070747774\Zn,0.5244895427,-0.0201688399,-1
 .2464078188\H,-4.314915217,-3.0204001301,3.5166013638\H,-3.4046836581,
 -1.5527730255,3.1147866591\H,-2.5565904048,-2.9990509704,3.7052719905\
 H,-4.1185471011,-2.8175860984,1.0300665774\H,-3.2814795513,-4.25402932
 13,1.5985657057\H,-2.5143211211,-1.0382637087,-0.4772690496\H,-0.53089
 64438,-3.9112101711,1.893550359\H,1.2735358892,-2.6319339326,0.6040799
 312\H,-1.9564800303,3.2067698858,3.1369182775\H,-2.8089600615,4.757046
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 9375,3.6363670105,1.1142491548\H,-2.5829963442,5.1469631834,0.80348117
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 -0.2569303335\H,1.3021353391,3.2379736953,-1.4399187135\H,4.7041813093
 ,1.2427759682,2.4862352133\H,4.5619937493,-0.5037043635,2.820563958\H,
 6.0902736363,0.3384747443,3.1050303788\H,6.263081691,-0.9774130403,0.9
 975327832\H,6.3985247783,0.7464083252,0.6664729212\H,2.6567468336,0.34
 46852347,1.0533281874\H,5.6179292222,-0.6778163205,-1.7770278773\H,3.3
 730923834,-0.7120441626,-3.0007791347\O,-0.0631760766,-0.3422564787,-3
 .2178733531\H,-0.293731538,-1.224745643,-3.5699187314\H,-0.2679929773,
 0.3586008937,-3.8675859809\\Version=ES64L-G09RevD.01\State=1-A\HF=-105
 6.0909023\RMSD=9.031e-09\RMSF=4.684e-06\Dipole=0.9641117,-0.3413339,-2
 .0560635\Quadrupole=11.9852334,3.9925986,-15.977832,-2.3177151,-12.091
 341,-4.4834624\PG=C01 [X(C15H26N6O1Zn1)]\\@


 UNDER MOST GREENE GRASSE LY MOST GREATE SNAKES.
 -- PROVERBS AND REASONS OF THE YEAR 1585
           AS REPRINTED IN PAISLEY MAGAZINE 1828.
 Job cpu time:       0 days  3 hours 51 minutes 46.0 seconds.
 File lengths (MBytes):  RWF=     46 Int=      0 D2E=      0 Chk=      7 Scr=      1
 Normal termination of Gaussian 09 at Sun Apr 19 05:22:56 2020.
